Datasets:
Entalpic
/
LeMat-Cat-oc20

Dataset card Data Studio Files
xet
Community
1
publication
string
reaction_energy
float64
other_structure
list
other_structure_energy
list
reactant_slab
list
reactant_slab_energy
list
product_slab
list
product_slab_energy
list
reactant_molecule
list
reactant_molecule_energy
list
product_molecule
list
product_molecule_energy
list
reactant_adslab
list
reactant_adslab_energy
list
product_adslab
list
product_adslab_energy
list
reactant_other
list
reactant_other_energy
list
product_other
list
product_other_energy
list
equation
string
miller_index
list
sites
dict
oc20-is2re_all_val_id_data
-0.513895
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.481985092163086, 8.155091285705566, 15.601180076599121 ], [ 4.767937660217285, 8.915562629699707, 15.839230537414553 ], [ 5.727916240692139, 7.883193016052245, 16.606386184692386 ], [ 5.0296478271484375, 7.153313636779786, 14.819108963012695 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C1H2O1", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-10", "lattice_vectors": [ [ 8.516755104064941, 0, 0 ], [ 0, 25.142879486083984, -16.880664825439453 ], [ 0, 0, 33.74128723144531 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "O" ], "system_name": "CH2Ogas" } ]
[ -21.44 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.372049331665039, 18.778400421142578, 6.261790752410891 ], [ 6.387160778045654, 2.101771831512451, 14.768728256225586 ], [ 6.387160778045654, 10.482731819152832, 6.330065727233889 ], [ 2.14502215385437, 18.778329849243164, 6.262360572814944 ], [ 2.129594564437866, 2.101771831512451, 14.768728256225586 ], [ 2.129594564437866, 10.482731819152832, 6.330065727233889 ], [ 2.114041328430176, 18.84864044189453, 2.0920779705047625 ], [ 2.1226747035980225, 1.9509599208831787, 18.80983543395996 ], [ 2.114041328430176, 10.467679977416992, 10.530739784240724 ], [ 6.402713775634765, 18.84864044189453, 2.0920779705047625 ], [ 6.4032249450683585, 1.9511913061141966, 18.807998657226562 ], [ 6.402713775634765, 10.467679977416992, 10.530739784240724 ], [ 2.1297531127929688, 14.617673873901367, 10.388900756835938 ], [ 2.1287829875946045, 23.054170608520508, 2.1073942184448273 ], [ 2.1287829875946045, 6.2922515869140625, 10.549397468566895 ], [ 6.3868770599365225, 14.61757755279541, 10.388852119445804 ], [ 6.387972354888916, 23.054170608520508, 2.1073942184448273 ], [ 6.387972354888916, 6.2922515869140625, 10.549397468566895 ], [ 6.3724188804626465, 23.039119720458984, -2.1272532939910898 ], [ 6.399327754974365, 6.31290340423584, 14.641175270080568 ], [ 6.3724188804626465, 14.65816020965576, 6.311408996582033 ], [ 2.144336223602295, 23.039119720458984, -2.1272532939910898 ], [ 2.1334259510040283, 6.307877540588378, 14.63732624053955 ], [ 2.144336223602295, 14.65816020965576, 6.311408996582033 ], [ 4.258402347564696, 19.76444435119629, 5.537098407745362 ], [ 4.258377552032471, 2.9269189834594727, 13.961618423461914 ], [ 4.258377552032471, 11.307878494262695, 5.522956848144532 ], [ 0.0001616480149095878, 18.023693084716797, 6.802957057952883 ], [ 0, 1.2632094621658325, 15.55689525604248 ], [ 0, 9.644168853759766, 7.118232727050784 ], [ 4.258183002471924, 11.531686782836914, 10.92345428466797 ], [ 4.258377552032471, 19.680492401123047, 2.897982597351075 ], [ 4.258377552032471, 2.9185733795166016, 11.339985847473145 ], [ 8.516585350036621, 15.309927940368652, 9.739984512329103 ], [ 0, 23.879318237304688, 1.3002849817276019 ], [ 0, 7.117398738861084, 9.742287635803223 ], [ 4.258391857147217, 14.093097686767578, 11.096852302551273 ], [ 4.258377552032471, 22.215608596801758, 2.895560979843143 ], [ 4.258377552032471, 5.4536895751953125, 11.337563514709474 ], [ 0, 15.490013122558596, 7.117313861846924 ], [ 0, 23.8709716796875, -1.321348428726195 ], [ 0.011824237182736397, 6.8281121253967285, 15.228317260742188 ], [ 0, 18.016647338867188, 1.2977173328399685 ], [ 0.0036811118479818106, 1.3460516929626465, 18.150379180908203 ], [ 0, 9.635686874389648, 9.736379623413088 ], [ 1.329918622970581, 12.581013679504395, 9.713155746459963 ], [ 1.329918622970581, 20.961973190307617, 1.2744930982589728 ], [ 1.2778642177581787, 4.076611042022705, 18.32819938659668 ], [ 2.9415094852447505, 16.758718490600586, 2.936922073364262 ], [ 3.0264360904693604, 0.03295929729938507, 19.788915634155273 ], [ 2.9415094852447505, 8.377758026123047, 11.375584602355959 ], [ 7.1868367195129395, 12.581013679504395, 9.713155746459963 ], [ 7.1868367195129395, 20.961973190307617, 1.2744930982589728 ], [ 7.268809795379639, 4.067484378814697, 18.328449249267578 ], [ 5.5752458572387695, 16.758718490600586, 2.936922073364262 ], [ 5.489724159240723, 0.035300854593515396, 19.782878875732422 ], [ 5.5752458572387695, 8.377758026123047, 11.375584602355959 ], [ 5.564246654510498, 15.449461936950682, 8.434644699096683 ], [ 5.564246654510498, 23.830421447753906, -0.0040174541063592705 ], [ 5.564246654510498, 7.068501949310303, 8.43798542022705 ], [ 7.2236151695251465, 13.888277053833008, 4.204527378082277 ], [ 6.595517635345459, 22.219219207763672, 4.376382827758792 ], [ 7.2236151695251465, 5.507317543029785, 12.643189430236818 ], [ 5.514780044555664, 18.06477928161621, 8.330996513366703 ], [ 5.528757095336914, 1.2284114360809326, 16.78305435180664 ], [ 5.551517963409424, 9.697797775268555, 8.423858642578125 ], [ 7.210886478424072, 19.639942169189453, 4.215313434600832 ], [ 7.210886478424072, 2.8780221939086914, 12.657316207885742 ], [ 7.266101360321045, 10.416925430297852, 12.848903656005863 ], [ 4.25913667678833, 22.345779418945312, 5.6178421974182156 ], [ 4.265914440155029, 5.541513442993164, 13.954451560974123 ], [ 4.258377552032471, 13.826167106628416, 5.517048358917238 ], [ 5.588296413421631, 16.771493911743164, 5.493824481964112 ], [ 5.588296413421631, 0.009574157185852528, 13.935827255249023 ], [ 5.822814464569092, 8.519320487976074, 13.8920259475708 ], [ 7.199887275695801, 20.94919776916504, -1.2824090719223002 ], [ 7.1991448402404785, 4.213282108306885, 15.76992130279541 ], [ 7.199887275695801, 12.568238258361816, 7.156252861022952 ], [ 2.9284589290618896, 16.771493911743164, 5.493824481964112 ], [ 2.9284589290618896, 0.009574157185852528, 13.935827255249023 ], [ 2.707876682281494, 8.517752647399902, 13.894192695617674 ], [ 1.3168680667877197, 20.94919776916504, -1.2824090719223002 ], [ 1.3372849225997925, 4.21324348449707, 15.772304534912111 ], [ 1.3168680667877197, 12.568238258361816, 7.156252861022952 ], [ 1.305868864059448, 19.639942169189453, 4.215313434600832 ], [ 1.305868864059448, 2.8780221939086914, 12.657316207885742 ], [ 1.258095622062683, 10.416855812072754, 12.852344512939453 ], [ 3.002671241760254, 18.064697265625, 8.331869125366213 ], [ 2.989129543304443, 1.2269880771636963, 16.782329559326175 ], [ 2.9652373790740967, 9.697797775268555, 8.423858642578125 ], [ 1.293140172958374, 13.888277053833008, 4.204527378082277 ], [ 1.923302412033081, 22.218236923217773, 4.376918792724611 ], [ 1.293140172958374, 5.507317543029785, 12.643189430236818 ], [ 2.9525086879730225, 15.449461936950682, 8.434644699096683 ], [ 2.9525086879730225, 23.830421447753906, -0.0040174541063592705 ], [ 2.9525086879730225, 7.068501949310303, 8.43798542022705 ], [ 5.01849365234375, 8.586386680603027, 18.148685455322266 ], [ 4.418207168579102, 9.058365821838379, 18.97082901000977 ], [ 5.561978340148926, 9.291894912719727, 17.4659481048584 ], [ 5.0748162269592285, 7.3759517669677725, 18.004068374633793 ] ], "chemical_formula_anonymous": "ABC2D18E24F54", "chemical_formula_descriptive": "Ni24Ge18As54C1H2O1", "chemical_formula_reduced": "As54CGe18H2Ni24O", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "Ge", "H", "Ni", "O" ], "elements_ratios": [ 0.54, 0.01, 0.18, 0.02, 0.24, 0.01 ], "immutable_id": "oc20-1797685", "lattice_vectors": [ [ 8.516755104064941, 0, 0 ], [ 0, 25.142879486083984, -16.880664825439453 ], [ 0, 0, 33.74128723144531 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 100, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "C", "H", "H", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 1, 0, 2 ]
{ "shift": 0.001, "sites_coords": [ [ 5.48, 8.16, 15.6 ], [ 5.03, 7.15, 14.82 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.589816
[]
[]
[ { "cartesian_site_positions": [ [ 4.55736381, 3.19077444, 24.89177599 ], [ 1.96341176, 2.57694033, 17.26924553 ], [ 6.5947121, 9.51890211, 20.25593904 ], [ 1.55897197, 6.36346494, 22.24706805 ], [ 8.5108618, 4.15465891, 16.6010777 ], [ 3.47512167, 0.99922174, 18.5922067 ], [ 8.10642201, 7.94118352, 21.57890021 ], [ 2.99642586, 4.82442969, 23.74939907 ], [ 4.38528496, 3.47693805, 18.04108827 ], [ 7.40870477, 0.32150088, 20.68701061 ], [ 4.06791217, 7.22835199, 22.81189461 ], [ 1.36186514, 6.63237523, 15.39516593 ], [ 5.68454883, 7.0411859, 20.80705748 ], [ 0.64880869, 3.88574872, 22.79818649 ], [ 6.08898862, 3.25466129, 15.82923497 ], [ 1.05324849, 0.09922411, 17.82036398 ], [ 3.2576951, 4.77704693, 20.88001838 ], [ 6.3731718, 1.66654783, 23.50680431 ], [ 3.6621349, 0.99052232, 15.90219586 ], [ 8.29343524, 7.93248411, 18.88888937 ], [ 6.81213868, 5.74107702, 17.96812697 ], [ 1.77639855, 2.58563984, 19.95925598 ], [ 6.36687991, 9.50521499, 22.98203648 ], [ 2.65718835, 7.42934809, 24.86155439 ], [ 4.4481535, 6.04130076, 16.0955396 ], [ 7.47157331, 2.88586358, 18.74146194 ], [ 4.0437137, 9.82782537, 21.07336212 ], [ 6.97914066, 6.70731661, 23.6038363 ], [ 2.59826047, 7.63226037, 20.10668381 ], [ 5.62275835, 4.44522813, 22.73522206 ], [ 0.99035584, 1.81513368, 24.50735029 ], [ 6.02612008, 0.69029858, 17.77478363 ], [ 5.17396828, 8.50276854, 18.20163454 ], [ 8.1973881, 5.34733137, 20.84755688 ], [ 3.14438792, 2.12386701, 22.87881941 ], [ 0.54266794, 1.56080676, 15.21494103 ], [ 1.87244569, 5.17079258, 18.00058848 ], [ 4.8958655, 2.01535541, 20.64651082 ], [ 1.46800589, 8.95731719, 22.978411 ], [ 6.90818583, 8.32622976, 16.00945947 ], [ 4.27906193, 6.04792122, 18.76259229 ], [ 7.30248174, 2.89248404, 21.40851463 ], [ 3.8546484, 9.75950505, 23.90801916 ], [ 9.31480207, 9.20335839, 16.77146328 ], [ 5.79077184, 4.47020263, 20.08555346 ], [ 0.7550317, 1.31476546, 22.07668247 ], [ 5.18581287, 8.08691333, 25.08645402 ], [ 2.76735203, 7.62563981, 17.43963112 ] ], "chemical_formula_anonymous": "ABC4", "chemical_formula_descriptive": "Cu8Nb32Si8", "chemical_formula_reduced": "CuNb4Si", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Nb", "Si" ], "elements_ratios": [ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ], "immutable_id": "oc20-873080", "lattice_vectors": [ [ 8.05915995, 0, 0.65479333 ], [ 1.60788053, 10.09739896, 0.34077117 ], [ 0, 0, 39.45505997 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -357.93858738 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.049902915954589, 6.418527126312257, 24.994562149047848 ], [ 4.774469375610352, 6.574828624725342, 26.016622543334957 ], [ 5.002499103546143, 4.216145038604736, 24.06754112243652 ], [ 5.021738052368163, 5.109999179840088, 24.44378089904785 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C1H2O1", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-11", "lattice_vectors": [ [ 8.059160232543945, 0, 0.6547933220863342 ], [ 1.6078804731369019, 10.09739875793457, 0.3407711684703827 ], [ 0, 0, 39.45505905151367 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "O" ], "system_name": "CH2Ogas" } ]
[ -21.44 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.967891216278076, 0.6547186970710756, 24.945781707763672 ], [ 1.9634118080139158, 2.5769402980804443, 17.269245147705078 ], [ 6.594712257385254, 9.518901824951172, 20.255939483642578 ], [ 1.5589720010757446, 6.363464832305909, 22.247068405151364 ], [ 8.510861396789549, 4.154658794403076, 16.601078033447266 ], [ 3.475121736526489, 0.9992217421531678, 18.592206954956055 ], [ 8.106422424316404, 7.941183567047119, 21.57889938354492 ], [ 2.946566581726074, 4.701116561889649, 23.68287658691406 ], [ 4.385284900665283, 3.476938009262085, 18.041088104248047 ], [ 7.40870475769043, 0.32150086760520935, 20.687009811401364 ], [ 3.99236512184143, 7.301816940307617, 22.956602096557617 ], [ 1.3618651628494263, 6.632375240325929, 15.395166397094727 ], [ 5.684548854827881, 7.0411858558654785, 20.807058334350582 ], [ 0.6488087177276611, 3.8857486248016357, 22.798187255859375 ], [ 6.088988780975342, 3.2546613216400146, 15.829235076904297 ], [ 1.0532485246658325, 0.09922411292791368, 17.820363998413086 ], [ 3.257695198059082, 4.777047157287598, 20.88001823425293 ], [ 6.312738895416259, 1.6412358283996584, 23.47363471984863 ], [ 3.6621348857879634, 0.9905223250389099, 15.902195930480957 ], [ 8.29343509674072, 7.932484149932861, 18.88888931274414 ], [ 6.812138557434082, 5.741076946258545, 17.96812629699707 ], [ 1.776398539543152, 2.5856399536132817, 19.959255218505856 ], [ 6.4112462997436515, 9.572406768798828, 22.900697708129883 ], [ 8.869184494018555, 6.004140377044678, 25.27826690673828 ], [ 4.448153495788574, 6.0413007736206055, 16.095539093017578 ], [ 7.471573352813721, 2.8858635425567627, 18.74146270751953 ], [ 4.043713569641112, 9.827825546264648, 21.073362350463867 ], [ 7.059377193450928, 6.649681568145752, 23.612255096435543 ], [ 2.5982604026794434, 7.632260322570802, 20.1066837310791 ], [ 5.564085006713866, 4.342791557312012, 22.732831954956055 ], [ 1.1230744123458862, 1.9070881605148315, 24.532821655273438 ], [ 6.026120185852051, 0.6902985572814943, 17.774784088134766 ], [ 5.173968315124512, 8.502768516540527, 18.201635360717773 ], [ 8.1973876953125, 5.347331523895264, 20.847557067871094 ], [ 3.1984541416168213, 2.142075777053833, 22.849348068237305 ], [ 0.5426679253578186, 1.5608067512512207, 15.214941024780272 ], [ 1.8724457025527954, 5.17079257965088, 18.00058937072754 ], [ 4.8958654403686515, 2.015355348587036, 20.646511077880856 ], [ 1.468005895614624, 8.957317352294922, 22.978410720825195 ], [ 6.908185958862304, 8.3262300491333, 16.009458541870117 ], [ 4.279061794281006, 6.047921180725098, 18.762592315673828 ], [ 7.302481651306152, 2.892483949661255, 21.40851402282715 ], [ 3.8055925369262695, 9.786214828491211, 23.872447967529293 ], [ 9.314802169799805, 9.20335865020752, 16.77146339416504 ], [ 5.790771961212157, 4.470202445983887, 20.085554122924805 ], [ 0.7550317049026489, 1.314765453338623, 22.076683044433594 ], [ 5.738864421844482, 8.43982982635498, 25.20001411437988 ], [ 2.7673521041870117, 7.6256399154663095, 17.43963050842285 ], [ 5.792993545532227, 6.563432693481446, 25.453556060791016 ], [ 5.78938102722168, 5.9835405349731445, 26.38887023925781 ], [ 4.764251232147217, 2.9278750419616704, 23.940011978149414 ], [ 5.097939491271973, 5.880416393280029, 24.37611198425293 ] ], "chemical_formula_anonymous": "ABC2D8E8F32", "chemical_formula_descriptive": "Cu8Nb32Si8C1H2O1", "chemical_formula_reduced": "CCu8H2Nb32OSi8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "H", "Nb", "O", "Si" ], "elements_ratios": [ 0.019230769230769232, 0.15384615384615385, 0.038461538461538464, 0.6153846153846154, 0.019230769230769232, 0.15384615384615385 ], "immutable_id": "oc20-873080", "lattice_vectors": [ [ 8.059160232543945, 0, 0.6547933220863342 ], [ 1.6078804731369019, 10.09739875793457, 0.3407711684703827 ], [ 0, 0, 39.45505905151367 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 52, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "H", "H", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 2, 1, 1 ]
{ "shift": 0.101, "sites_coords": [ [ 5.05, 6.42, 24.99 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.245916
[]
[]
[ { "cartesian_site_positions": [ [ 2.33646049, 0, 15.18699322 ], [ 2.33646049, 0, 19.85991421 ], [ 0, 3.30425412, 17.52345371 ], [ 4.6729222, 3.30426364, 22.05260836 ], [ 2.33646049, 6.60850824, 15.18699322 ], [ 2.33646049, 6.60850824, 19.85991421 ], [ 0, 9.91276236, 17.52345371 ], [ 4.67292174, 9.91275324, 22.05261023 ], [ 7.00938148, 0, 15.18699322 ], [ 7.00938148, 0, 19.85991421 ], [ 4.67292099, 3.30425412, 17.52345371 ], [ 3.7e-7, 3.30425729, 22.05260874 ], [ 7.00938148, 6.60850824, 15.18699322 ], [ 7.00938148, 6.60850824, 19.85991421 ], [ 4.67292099, 9.91276236, 17.52345371 ], [ -0.00000112, 9.912758, 22.05261135 ], [ 0, 0, 17.52345371 ], [ 4.67292249, -0.00000264, 21.95530357 ], [ 2.33646049, 3.30425412, 15.18699322 ], [ 2.33646049, 3.30425412, 19.85991421 ], [ 0, 6.60850824, 17.52345371 ], [ 4.67292136, 6.60850917, 21.95531105 ], [ 2.33646049, 9.91276236, 15.18699322 ], [ 2.33646049, 9.91276236, 19.85991421 ], [ 4.67292099, 0, 17.52345371 ], [ -0.00000215, -9.3e-7, 21.95530469 ], [ 7.00938148, 3.30425412, 15.18699322 ], [ 7.00938148, 3.30425412, 19.85991421 ], [ 4.67292099, 6.60850824, 17.52345371 ], [ -3.7e-7, 6.60851022, 21.9553103 ], [ 7.00938148, 9.91276236, 15.18699322 ], [ 7.00938148, 9.91276236, 19.85991421 ], [ 0, 4.95638118, 19.85991421 ], [ 0, 4.95638118, 15.18699322 ], [ 2.33646769, 4.98368873, 22.19208421 ], [ 2.33646049, 4.95638118, 17.52345371 ], [ 2.33646115, 1.62481991, 22.192073 ], [ 2.33646049, 1.65212706, 17.52345371 ], [ 0, 1.65212706, 15.18699322 ], [ 4.67292099, 1.65212706, 19.85991421 ], [ 0, 11.56488942, 19.85991421 ], [ 0, 11.56488942, 15.18699322 ], [ 2.33646115, 11.59219512, 22.19207038 ], [ 2.33646049, 11.56488942, 17.52345371 ], [ 2.33646442, 8.23332881, 22.19207898 ], [ 2.33646049, 8.2606353, 17.52345371 ], [ 0, 8.2606353, 15.18699322 ], [ 4.67292099, 8.2606353, 19.85991421 ], [ 4.67292099, 4.95638118, 19.85991421 ], [ 4.67292099, 4.95638118, 15.18699322 ], [ 7.00937756, 4.98368727, 22.19208085 ], [ 7.00938148, 4.95638118, 17.52345371 ], [ 7.0093827, 1.62482031, 22.19207262 ], [ 7.00938148, 1.65212706, 17.52345371 ], [ 4.67292099, 1.65212706, 15.18699322 ], [ 0, 1.65212706, 19.85991421 ], [ 4.67292099, 11.56488942, 19.85991421 ], [ 4.67292099, 11.56488942, 15.18699322 ], [ 7.00938102, 11.59219749, 22.19207375 ], [ 7.00938148, 11.56488942, 17.52345371 ], [ 7.00937457, 8.23332855, 22.1920816 ], [ 7.00938148, 8.2606353, 17.52345371 ], [ 4.67292099, 8.2606353, 15.18699322 ], [ 0, 8.2606353, 19.85991421 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Pd16Rh16Sc32", "chemical_formula_reduced": "PdRhSc2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pd", "Rh", "Sc" ], "elements_ratios": [ 0.25, 0.25, 0.5 ], "immutable_id": "oc20-1271647", "lattice_vectors": [ [ 9.34584198, 0, 0 ], [ 0, 13.21701648, 0 ], [ 0, 0, 37.38336792 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ], "system_name": "star" } ]
[ -410.15521767 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.899322509765624, 3.3042540550231934, 25.306997299194332 ], [ 7.899322509765624, 3.3042540550231934, 23.786996841430664 ], [ 7.899322509765624, 2.3776068687438965, 25.841997146606445 ], [ 7.899322509765624, 5.374054908752441, 26.50199699401855 ], [ 7.899322509765624, 4.534009933471681, 26.01699829101562 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H2O1", "chemical_formula_reduced": "C2H2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-23", "lattice_vectors": [ [ 9.345842361450195, 0, 0 ], [ 0, 13.217016220092773, 0 ], [ 0, 0, 37.38336944580078 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O" ], "system_name": "C2H2Ogas" } ]
[ -28.722 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.3364605903625484, 0, 15.186993598937987 ], [ 2.3364605903625484, 0, 19.859914779663086 ], [ 0, 3.3042540550231934, 17.523454666137695 ], [ 4.60093879699707, 3.3022999763488774, 22.038890838623043 ], [ 2.3364605903625484, 6.608508110046387, 15.186993598937987 ], [ 2.3364605903625484, 6.608508110046387, 19.859914779663086 ], [ 0, 9.91276264190674, 17.523454666137695 ], [ 4.686283588409423, 9.909363746643066, 22.054569244384766 ], [ 7.009381294250488, 0, 15.186993598937987 ], [ 7.009381294250488, 0, 19.859914779663086 ], [ 4.672921180725097, 3.3042540550231934, 17.523454666137695 ], [ 0.21283201873302457, 3.306197881698609, 22.0993595123291 ], [ 7.009381294250488, 6.608508110046387, 15.186993598937987 ], [ 7.009381294250488, 6.608508110046387, 19.859914779663086 ], [ 4.672921180725097, 9.91276264190674, 17.523454666137695 ], [ 9.3451452255249, 9.915304183959963, 22.06070518493652 ], [ 0, 0, 17.523454666137695 ], [ 4.666872501373291, 13.208235740661623, 21.95943260192871 ], [ 2.3364605903625484, 3.3042540550231934, 15.186993598937987 ], [ 2.3364605903625484, 3.3042540550231934, 19.859914779663086 ], [ 0, 6.608508110046387, 17.523454666137695 ], [ 4.666780471801758, 6.6176538467407235, 21.958873748779297 ], [ 2.3364605903625484, 9.91276264190674, 15.186993598937987 ], [ 2.3364605903625484, 9.91276264190674, 19.859914779663086 ], [ 4.672921180725097, 0, 17.523454666137695 ], [ 0.029441645368933674, 13.180741310119629, 21.928363800048825 ], [ 7.009381294250488, 3.3042540550231934, 15.186993598937987 ], [ 7.009381294250488, 3.3042540550231934, 19.859914779663086 ], [ 4.672921180725097, 6.608508110046387, 17.523454666137695 ], [ 0.030362771824002266, 6.644299030303955, 21.92843246459961 ], [ 7.009381294250488, 9.91276264190674, 15.186993598937987 ], [ 7.009381294250488, 9.91276264190674, 19.859914779663086 ], [ 0, 4.95638132095337, 19.859914779663086 ], [ 0, 4.95638132095337, 15.186993598937987 ], [ 2.3686518669128414, 5.009951114654541, 22.200115203857422 ], [ 2.3364605903625484, 4.95638132095337, 17.523454666137695 ], [ 2.365481376647949, 1.5928834676742554, 22.202033996582028 ], [ 2.3364605903625484, 1.6521270275115967, 17.523454666137695 ], [ 0, 1.6521270275115967, 15.186993598937987 ], [ 4.672921180725097, 1.6521270275115967, 19.859914779663086 ], [ 0, 11.5648889541626, 19.859914779663086 ], [ 0, 11.5648889541626, 15.186993598937987 ], [ 2.3489162921905518, 11.570686340332031, 22.182703018188473 ], [ 2.3364605903625484, 11.5648889541626, 17.523454666137695 ], [ 2.3446724414825435, 8.249046325683594, 22.18370246887207 ], [ 2.3364605903625484, 8.260635375976562, 17.523454666137695 ], [ 0, 8.260635375976562, 15.186993598937987 ], [ 4.672921180725097, 8.260635375976562, 19.859914779663086 ], [ 4.672921180725097, 4.95638132095337, 19.859914779663086 ], [ 4.672921180725097, 4.95638132095337, 15.186993598937987 ], [ 7.04238224029541, 4.911186695098878, 22.268388748168945 ], [ 7.009381294250488, 4.95638132095337, 17.523454666137695 ], [ 7.044546127319335, 1.704673767089844, 22.268360137939453 ], [ 7.009381294250488, 1.6521270275115967, 17.523454666137695 ], [ 4.672921180725097, 1.6521270275115967, 15.186993598937987 ], [ 0, 1.6521270275115967, 19.859914779663086 ], [ 4.672921180725097, 11.5648889541626, 19.859914779663086 ], [ 4.672921180725097, 11.5648889541626, 15.186993598937987 ], [ 7.01216697692871, 11.603105545043945, 22.18227958679199 ], [ 7.009381294250488, 11.5648889541626, 17.523454666137695 ], [ 7.016725063323974, 8.229181289672852, 22.181400299072266 ], [ 7.009381294250488, 8.260635375976562, 17.523454666137695 ], [ 4.672921180725097, 8.260635375976562, 15.186993598937987 ], [ 0, 8.260635375976562, 19.859914779663086 ], [ 8.098044395446777, 3.3185946941375737, 24.905574798583984 ], [ 7.952652931213378, 3.309328556060791, 23.553398132324215 ], [ 9.049893379211426, 3.3286888599395756, 25.45781135559082 ], [ 6.226980209350585, 3.314377784729004, 25.291170120239254 ], [ 7.062185287475585, 3.3168542385101323, 25.813228607177734 ] ], "chemical_formula_anonymous": "AB2C2D16E16F32", "chemical_formula_descriptive": "Pd16Rh16Sc32C2H2O1", "chemical_formula_reduced": "C2H2OPd16Rh16Sc32", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Pd", "Rh", "Sc" ], "elements_ratios": [ 0.028985507246376812, 0.028985507246376812, 0.014492753623188406, 0.2318840579710145, 0.2318840579710145, 0.463768115942029 ], "immutable_id": "oc20-1277694", "lattice_vectors": [ [ 9.345842361450195, 0, 0 ], [ 0, 13.217016220092773, 0 ], [ 0, 0, 37.38336944580078 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 69, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "C", "C", "H", "H", "O" ], "system_name": "C2H2Ostar" } ]
[]
[]
[]
[]
[]
C2H2Ogas + star -> C2H2Ostar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 7.9, 3.3, 23.79 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.176879
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0023396015167236, 4.351639747619629, 32.40717697143555 ], [ 0.8820647597312928, 2.8880767822265625, 32.01485061645508 ], [ 1.2022686004638672, 4.424511432647704, 33.45580291748047 ], [ 0.08657652884721757, 4.85747766494751, 32.18266296386719 ], [ 2.7903633117675772, 5.36012840270996, 31.183238983154297 ], [ 0.25751093029975897, 2.6909050941467285, 32.860992431640625 ], [ 1.758251905441284, 2.6433897018432613, 32.57816696166992 ], [ 2.064680099487304, 4.950825214385986, 31.679983139038086 ] ], "chemical_formula_anonymous": "AB2C5", "chemical_formula_descriptive": "C2H5O1", "chemical_formula_reduced": "C2H5O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.625, 0.125 ], "immutable_id": "oc20-55", "lattice_vectors": [ [ 8.537155151367188, 0, 0 ], [ -4.268577575683594, 7.393393039703369, 0 ], [ 0, 0, 41.82334518432617 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H5Ogas" } ]
[ -39.153 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.613226413726806, 6.437675476074218, 19.409168243408203 ], [ 2.6132264137268066, 1.5087469816207884, 12.438610076904297 ], [ -1.6553510427474973, 3.9732112884521475, 26.37972640991211 ], [ 1.6553510427474976, 3.9732112884521475, 26.37972640991211 ], [ -2.613226413726806, 6.437675476074218, 19.409168243408203 ], [ 5.923928737640381, 1.5087469816207884, 12.438610076904297 ], [ -1.0309576814210991e-16, 6.840363502502441, 26.37972640991211 ], [ 3.3154563621427824e-17, 1.911434769630432, 19.409168243408203 ], [ 4.268577575683594, 4.375898838043213, 12.438610076904297 ], [ -4.2685773239285523e-8, 4.928928852081298, 23.67654991149902 ], [ 0, 0, 16.705991744995117 ], [ 4.3755741119384775, 2.441540956497192, 30.492107391357422 ], [ 1.6553510427474978, 0.955717384815216, 23.285497665405273 ], [ 5.923928260803222, 3.4201817512512207, 16.314939498901367 ], [ 1.578830718994141, 5.977942466735839, 30.079547882080075 ], [ 6.8818039894104, 0.955717384815216, 23.285497665405273 ], [ 2.6132264137268066, 3.4201817512512207, 16.314939498901367 ], [ -1.6766153573989868, 5.868231773376464, 30.061365127563473 ], [ 4.268577575683594, 5.481958389282227, 23.285497665405273 ], [ 4.268577575683594, 0.5530296564102172, 16.314939498901367 ], [ 0.09606160223484049, 2.983054876327514, 30.210128784179688 ], [ 0, 0, 25.98867416381836 ], [ 4.268577575683594, 2.464464426040649, 19.018117904663086 ], [ -4.2685773239285523e-8, 4.928928852081298, 12.04755973815918 ], [ 2.134288787841797, 6.161160945892334, 24.832612991333008 ], [ 2.134288787841797, 1.2322322130203245, 17.8620548248291 ], [ -2.134288787841797, 3.696696519851684, 10.891496658325195 ], [ -2.1342887878417973, 6.161160945892334, 24.832612991333008 ], [ 6.402865886688232, 1.2322322130203245, 17.8620548248291 ], [ 2.1342887878417973, 3.696696519851684, 10.891496658325195 ], [ 4.268577308791735e-8, 2.464464426040649, 24.832612991333008 ], [ 4.268577575683594, 4.928928852081298, 17.8620548248291 ], [ 4.268577575683594, 0, 10.891496658325195 ], [ 0, 0, 21.347333908081055 ], [ 4.268577575683594, 2.464464426040649, 14.376775741577148 ], [ -4.2685773239285523e-8, 4.928928852081298, 28.317890167236328 ], [ 4.268577575683594, 4.3159613609313965, 20.909446716308594 ], [ -4.268577328968568e-8, 6.780426025390624, 13.938889503479004 ], [ -8.573836898697479e-17, 1.8514970541000364, 27.880004882812496 ], [ 4.268577575683594, 0.6129671931266785, 23.52785873413086 ], [ -4.268577317397632e-8, 3.077431678771972, 16.557300567626953 ], [ 4.228246688842773, 5.5471038818359375, 30.464326858520508 ], [ -2.665133953094482, 6.467644214630126, 27.880004882812496 ], [ 5.872021198272705, 1.5387157201766966, 20.909446716308594 ], [ 1.6034435033798216, 4.003180027008057, 13.938889503479004 ], [ 2.6651339530944824, 3.3902127742767334, 23.52785873413086 ], [ -1.603443622589111, 5.854677200317382, 16.557300567626953 ], [ 6.955276966094972, 0.9800578951835631, 30.40959930419922 ], [ 2.6651339530944824, 1.5387157201766966, 20.909446716308594 ], [ -1.6034436225891113, 4.003180027008057, 13.938889503479004 ], [ 2.665133953094482, 6.467644214630126, 27.880004882812496 ], [ 1.603443503379822, 5.854677200317382, 16.557300567626953 ], [ 1.580274343490601, 0.9711890220642089, 30.49482727050781 ], [ 5.872021198272705, 3.3902127742767334, 23.52785873413086 ], [ -4.268577317397632e-8, 3.077431678771972, 21.785219192504883 ], [ 4.268577575683594, 5.541895866394043, 14.814661979675293 ], [ 4.268984317779541, 0.566939353942871, 28.853717803955078 ], [ -4.268577328968568e-8, 6.780426025390624, 19.166807174682617 ], [ -8.573836898697479e-17, 1.8514970541000364, 12.196249961853027 ], [ 4.268577575683594, 4.3159613609313965, 26.137365341186523 ], [ -1.603443622589111, 5.854677200317382, 21.785219192504883 ], [ 6.933711528778076, 0.9257485270500182, 14.814661979675293 ], [ 2.665516614913941, 3.370100498199463, 28.778160095214844 ], [ 1.6034435033798216, 4.003180027008057, 19.166807174682617 ], [ -2.665133953094482, 6.467644214630126, 12.196249961853027 ], [ 5.872021198272705, 1.5387157201766966, 26.137365341186523 ], [ 1.603443503379822, 5.854677200317382, 21.785219192504883 ], [ 1.6034435033798218, 0.9257485270500182, 14.814661979675293 ], [ 5.90415620803833, 3.429930210113525, 28.822711944580078 ], [ 2.6651339530944824, 1.5387157201766966, 26.137365341186523 ], [ -1.6034436225891113, 4.003180027008057, 19.166807174682617 ], [ 2.665133953094482, 6.467644214630126, 12.196249961853027 ], [ 1.2766717672348022, 4.140865325927734, 32.87269592285156 ], [ 0.9452582597732544, 2.826468706130981, 32.17160415649414 ], [ 1.696639060974121, 3.9747858047485347, 33.886497497558594 ], [ 0.35197272896766674, 4.739035606384277, 32.95489501953125 ], [ 2.2728359699249268, 5.869915008544922, 32.67012405395508 ], [ 0.09163333475589758, 2.4444322586059566, 32.774452209472656 ], [ 1.7911126613616943, 2.1169662475585933, 32.44727325439453 ], [ 2.27691912651062, 5.019455909729004, 32.17983627319336 ] ], "chemical_formula_anonymous": "AB2C5D24E48", "chemical_formula_descriptive": "Co24Hf48C2H5O1", "chemical_formula_reduced": "C2Co24H5Hf48O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "H", "Hf", "O" ], "elements_ratios": [ 0.025, 0.3, 0.0625, 0.6, 0.0125 ], "immutable_id": "oc20-1546158", "lattice_vectors": [ [ 8.537155151367188, 0, 0 ], [ -4.268577575683594, 7.393393039703369, 0 ], [ 0, 0, 41.82334518432617 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "C", "C", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H5Ostar" } ]
[]
[]
[]
[]
[]
C2H5Ogas + star -> C2H5Ostar
[ 1, 1, 1 ]
{ "shift": 0.097, "sites_coords": [ [ 0.88, 2.89, 32.01 ] ], "top": true }
oc20-is2re_all_val_id_data
3.122969
[]
[]
[ { "cartesian_site_positions": [ [ -0.23834687, 1.24957675, 13.14142713 ], [ 7.24698665, 7.32350243, 17.34370627 ], [ 0.81597664, 13.39742826, 20.01979739 ], [ -0.72989645, 2.91545536, 17.6235558 ], [ 6.76846589, 8.98401087, 21.82041572 ], [ 1.39976436, 11.41895141, 14.69660773 ], [ 3.33380116, 6.21291673, 19.9049229 ], [ -2.6896378, 12.60627819, 23.68459889 ], [ 9.76481131, 0.13899091, 17.2288318 ], [ 5.40594011, 11.0162443, 15.28563459 ], [ 3.27627916, 2.51274825, 18.21258303 ], [ 10.72824132, 8.55319805, 22.39821961 ], [ 4.8221524, 12.99472115, 20.60882425 ], [ 3.76782875, 0.84686964, 13.73045397 ], [ 11.25316241, 6.92079532, 17.93273352 ], [ 12.18520107, 1.34867494, 23.1562495 ], [ 7.18946466, 3.62333395, 15.6513664 ], [ 0.75845465, 9.69725978, 18.32745752 ], [ 1.06924062, 0.46085134, 16.15557316 ], [ 8.55457428, 6.53477703, 20.35785232 ], [ 1.1403872, 12.65678852, 23.52515369 ], [ 7.94942789, 14.26211836, 19.22086108 ], [ 5.85934018, 5.79163347, 22.02143045 ], [ 0.46409427, 8.18819253, 15.01858192 ], [ 8.29295708, 13.097886, 16.08843644 ], [ 6.16329613, 4.59438996, 19.01538448 ], [ -0.72279013, 10.36468806, 21.97248979 ], [ 9.4540252, 9.37539934, 19.40071614 ], [ 7.59564016, 0.91845965, 22.66192641 ], [ 1.96869168, 3.30147366, 15.198437 ], [ -1.72751113, 10.1515542, 16.0845709 ], [ 10.05917169, 1.64805816, 20.53770739 ], [ 3.73280115, 7.73705121, 23.02043411 ], [ -2.07104032, 11.31578656, 19.21699554 ], [ 9.60248226, 0.09122157, 25.22106202 ], [ 4.35996965, 5.24186087, 16.54090442 ], [ -1.10512983, 4.12153061, 14.55654305 ], [ 6.42325693, 10.20175126, 18.75484912 ], [ 3.46843033, 1.16529082, 22.28690118 ], [ 10.19419538, 3.37880499, 17.79559466 ], [ 3.77266525, 9.47345306, 20.45903153 ], [ -1.59248744, 11.88230103, 13.34245778 ], [ 10.5229287, 2.26471634, 14.79808414 ], [ 4.09191855, 8.33864216, 17.47417485 ], [ -3.34924557, 13.90819532, 20.63988305 ], [ 11.62839578, 5.71472008, 20.99974627 ], [ 6.27272298, 8.14429029, 13.87051865 ], [ -0.15828704, 14.21821612, 16.54660977 ], [ 0.32907058, 6.4574457, 17.76069465 ], [ 7.05543363, 12.55030526, 22.98433907 ], [ 6.76008055, 0.38352002, 15.08460393 ], [ 0.00033726, 7.57153435, 20.75820517 ], [ 8.56100822, 10.00110456, 15.15516601 ], [ 6.43134727, 1.49760852, 18.08211406 ], [ -0.47279319, 2.11403929, 15.37201773 ], [ 7.01254029, 8.18796512, 19.57429686 ], [ -0.28177677, 13.55578906, 21.98177442 ], [ 11.45099799, 1.54854087, 18.20235023 ], [ 5.01998798, 7.62246669, 20.87844096 ], [ -0.33568473, 10.05203705, 13.74921336 ], [ 11.7012898, 0.70029322, 15.92009768 ], [ 5.27027979, 6.77421905, 18.59618879 ], [ -1.80966685, 12.47280775, 21.56384365 ], [ 10.99605915, 7.72221139, 20.18427159 ], [ 5.02175777, 14.09066251, 22.79761209 ], [ 3.51072553, 1.64828556, 15.98199244 ], [ -0.92773217, 8.28770982, 17.35393907 ], [ 10.81162242, -0.00849601, 21.98018776 ], [ 5.50327798, 2.21378399, 14.67784836 ], [ -1.17802398, 9.13595746, 19.63619123 ], [ 7.38264694, 11.56552782, 14.03315246 ], [ 5.25298617, 3.06203163, 16.96010052 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cl54Tc18", "chemical_formula_reduced": "Cl3Tc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cl", "Tc" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-574899", "lattice_vectors": [ [ 13.91634363, 0, 1.52618843 ], [ -4.3013492, 14.57742187, -0.25085734 ], [ 0, 0, 39.47213063 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Cl" ], "concentration": [ 1 ], "mass": null, "name": "Cl", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc" ], "system_name": "star" } ]
[ -303.44669973 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.284603118896483, 10.557196617126467, 22.19814109802246 ], [ 8.818116188049316, 10.306953430175781, 23.46173477172852 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "N1O1", "chemical_formula_reduced": "NO", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-76", "lattice_vectors": [ [ 13.916343688964844, 0, 1.5261883735656738 ], [ -4.30134916305542, 14.577422142028809, -0.2508573532104492 ], [ 0, 0, 39.472129821777344 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "O" ], "system_name": "NOgas" } ]
[ -15.286999999999999 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -0.2383468747138977, 1.2495768070220947, 13.141427040100098 ], [ 7.246986865997315, 7.323502540588379, 17.343706130981445 ], [ 0.8159766197204578, 13.397428512573244, 20.019798278808594 ], [ -0.7298964262008668, 2.9154553413391113, 17.62355613708496 ], [ 6.765664100646972, 8.99760627746582, 21.822217941284183 ], [ 1.399764418601989, 11.418951034545898, 14.69660758972168 ], [ 3.3338012695312496, 6.212916851043701, 19.904922485351562 ], [ -3.0405075550079346, 12.085309982299805, 23.55868911743164 ], [ 9.764811515808107, 0.13899090886116028, 17.228832244873047 ], [ 5.405940055847169, 11.016243934631348, 15.285634994506836 ], [ 3.2762792110443115, 2.512748241424561, 18.212583541870117 ], [ 10.75716495513916, 8.572763442993164, 22.429264068603516 ], [ 4.822152614593505, 12.994721412658693, 20.608823776245117 ], [ 3.7678287029266357, 0.8468696475028992, 13.730454444885254 ], [ 11.253162384033203, 6.920795440673829, 17.9327335357666 ], [ 12.132835388183594, 1.3952583074569704, 23.184900283813477 ], [ 7.189464569091797, 3.6233339309692383, 15.651366233825685 ], [ 0.7584546208381651, 9.697259902954103, 18.327457427978516 ], [ 1.0692405700683594, 0.46085134148597723, 16.15557289123535 ], [ 8.55457401275635, 6.534777164459229, 20.357852935791016 ], [ 0.1841322779655454, 13.190964698791504, 24.159263610839847 ], [ 7.94942808151245, 14.262118339538574, 19.220861434936523 ], [ 5.86815595626831, 5.790565967559815, 22.022159576416016 ], [ 0.4640942811965939, 8.188192367553711, 15.018582344055176 ], [ 8.292957305908203, 13.097886085510256, 16.088436126708984 ], [ 6.163296222686768, 4.5943899154663095, 19.015384674072266 ], [ -0.398288398981095, 10.578830718994142, 21.920059204101562 ], [ 9.454025268554688, 9.375399589538576, 19.40071678161621 ], [ 7.522209644317627, 0.7915223836898804, 22.71283721923828 ], [ 1.9686917066574094, 3.3014736175537114, 15.198436737060547 ], [ -1.7275111675262456, 10.151554107666016, 16.084571838378906 ], [ 10.059171676635742, 1.6480581760406494, 20.537708282470703 ], [ 3.738574504852294, 7.751700401306152, 23.029766082763672 ], [ -2.0710403919219975, 11.315786361694338, 19.216995239257812 ], [ 9.579127311706545, -0.004848887678235769, 25.248170852661136 ], [ 4.359969615936278, 5.241860866546631, 16.540904998779297 ], [ -1.1051298379898071, 4.121530532836914, 14.556543350219728 ], [ 6.423415660858155, 10.202457427978517, 18.7550048828125 ], [ 3.4170699119567876, 0.9687572717666627, 22.208337783813477 ], [ 10.194195747375488, 3.378804922103882, 17.795595169067383 ], [ 3.773633003234863, 9.47692584991455, 20.448310852050785 ], [ -1.592487454414368, 11.882301330566408, 13.342457771301271 ], [ 10.522928237915039, 2.2647163867950444, 14.798084259033203 ], [ 4.091918468475342, 8.338642120361328, 17.47417449951172 ], [ -3.499337673187256, 13.898024559020996, 20.74238204956055 ], [ 11.628396034240723, 5.714720249176025, 20.999746322631836 ], [ 6.272723197937011, 8.144289970397951, 13.870518684387207 ], [ -0.15828703343868336, 14.218215942382812, 16.54660987854004 ], [ 0.32907056808471663, 6.4574456214904785, 17.76069450378418 ], [ 7.076776027679443, 12.54108715057373, 22.961387634277347 ], [ 6.760080337524414, 0.38352000713348394, 15.084604263305666 ], [ 0.00033725780667716407, 7.571534156799316, 20.75820541381836 ], [ 8.561008453369142, 10.001104354858398, 15.155165672302246 ], [ 6.431347370147705, 1.4976085424423218, 18.08211326599121 ], [ -0.47279319167137157, 2.114039182662964, 15.372017860412598 ], [ 7.012540340423585, 8.187965393066406, 19.574296951293945 ], [ -0.37590953707695063, 13.356100082397461, 21.95170783996582 ], [ 11.450998306274414, 1.5485408306121828, 18.202350616455078 ], [ 5.0199880599975595, 7.622466564178467, 20.878440856933594 ], [ -0.3356847465038304, 10.052037239074707, 13.749213218688965 ], [ 11.701290130615234, 0.700293242931366, 15.920097351074219 ], [ 5.270279884338378, 6.774219036102296, 18.596189498901367 ], [ -2.003348588943482, 12.388848304748535, 21.526473999023438 ], [ 10.99605941772461, 7.7222113609313965, 20.18427085876465 ], [ 5.021877765655517, 14.043017387390138, 22.80123519897461 ], [ 3.5107254981994633, 1.648285508155823, 15.981992721557617 ], [ -0.9277321696281434, 8.287710189819336, 17.353939056396484 ], [ 10.802471160888672, 0.003336771856993437, 21.98610305786133 ], [ 5.503277778625487, 2.2137839794158936, 14.677848815917969 ], [ -1.1780239343643188, 9.135957717895508, 19.63619041442871 ], [ 7.382647037506103, 11.56552791595459, 14.03315258026123 ], [ 5.252985954284668, 3.0620317459106445, 16.960100173950195 ], [ 8.635717391967773, 10.036670684814453, 24.957479476928714 ], [ 8.363240242004393, 9.71683692932129, 26.029891967773438 ] ], "chemical_formula_anonymous": "ABC18D54", "chemical_formula_descriptive": "Cl54Tc18N1O1", "chemical_formula_reduced": "Cl54NOTc18", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cl", "N", "O", "Tc" ], "elements_ratios": [ 0.7297297297297297, 0.013513513513513514, 0.013513513513513514, 0.24324324324324326 ], "immutable_id": "oc20-2103713", "lattice_vectors": [ [ 13.916343688964844, 0, 1.5261883735656738 ], [ -4.30134916305542, 14.577422142028809, -0.2508573532104492 ], [ 0, 0, 39.472129821777344 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 74, "species": [ { "attached": null, "chemical_symbols": [ "Cl" ], "concentration": [ 1 ], "mass": null, "name": "Cl", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "N", "O" ], "system_name": "NOstar" } ]
[]
[]
[]
[]
[]
NOgas + star -> NOstar
[ 2, 1, -2 ]
{ "shift": 0.097, "sites_coords": [ [ 9.28, 10.56, 22.2 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.207316
[]
[]
[ { "cartesian_site_positions": [ [ 8.42048196, 9.72143521, 26.46851535 ], [ 4.95897987, 6.83671551, 16.29201924 ], [ 6.78416965, 1.1344554, 22.88573178 ], [ 1.72887404, 3.98586347, 18.10814047 ], [ 11.19154925, 7.41754468, 22.27074848 ], [ 7.96144342, 4.56669264, 24.08686971 ], [ 6.08059886, 10.26839672, 17.65566423 ], [ 4.7313376, 1.71584061, 13.86677016 ], [ 8.39543135, 9.5724693, 20.68033425 ], [ 5.1702217, 6.7137667, 22.46530297 ], [ 7.04617009, 1.01991318, 16.89144018 ], [ 2.02633191, 4.15776175, 24.30207893 ], [ 10.98520358, 7.53264293, 16.06631223 ], [ 7.75509776, 4.68179089, 17.88243346 ], [ 5.95834923, 10.42457996, 23.43685993 ], [ 4.52499194, 1.83093885, 19.69855469 ], [ 8.17059265, 7.90769475, 23.68527659 ], [ 5.06568369, 5.19770046, 25.52491219 ], [ 11.40069847, 10.75854679, 21.86915536 ], [ 1.71038101, 2.20599068, 15.28129827 ], [ 11.28122541, 9.12921631, 25.14540164 ], [ 7.62584857, 6.46105611, 26.72808963 ], [ 1.51972482, 0.64486136, 18.50973358 ], [ 4.74983064, 3.4957134, 16.69361235 ], [ 3.05910249, 4.43878962, 21.18502963 ], [ 8.50846696, 1.57603037, 26.03259714 ], [ 6.28920831, 7.28964166, 19.3689084 ], [ 9.51931414, 10.1404937, 17.55278681 ], [ 3.35881579, 1.33790828, 22.93446337 ], [ 4.75037041, 9.81547057, 14.57877507 ], [ 6.63121498, 4.11376649, 21.00998054 ], [ 9.8613208, 6.96461853, 19.19385931 ], [ 8.14555393, 6.43969536, 21.33635481 ], [ 4.90446467, 3.67270399, 23.19074856 ], [ 11.37565971, 9.29054728, 19.5202332 ], [ 1.68534229, 0.73799129, 12.93237649 ], [ 10.06599608, 6.58675463, 25.19655683 ], [ 6.94682035, 3.75221391, 14.98565126 ], [ 5.06597579, 9.45391798, 20.59066656 ], [ 3.71671453, 0.90136187, 16.80177285 ], [ 11.621599, 10.80065866, 27.21665299 ], [ 8.00497523, 7.81456494, 17.22641292 ], [ 1.54476358, 2.11286087, 20.85865574 ], [ 4.77486941, 4.9637129, 19.04253415 ], [ 9.20370876, 10.50204628, 23.5771161 ], [ 5.91270863, 7.8534996, 25.16656124 ], [ 7.8544475, 1.94949017, 19.78822239 ], [ 2.74349712, 4.8003422, 15.17313814 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Ca16Pd16Sn16", "chemical_formula_reduced": "CaPdSn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ca", "Pd", "Sn" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-735180", "lattice_vectors": [ [ 8.34105621, 0, 2.79896302 ], [ 4.57936708, 11.40340815, 1.97277248 ], [ 0, 0, 36.10866269 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ], "system_name": "star" } ]
[ -182.74931778 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.365899085998535, 2.2396445274353027, 25.627437591552734 ], [ 4.231390476226807, 1.1982704401016235, 25.833223342895504 ], [ 3.412455558776856, 2.724737405776978, 25.60440444946289 ], [ 4.971304893493652, 2.679114818572998, 26.392454147338864 ], [ 5.006326675415039, 2.3946733474731445, 24.369575500488278 ] ], "chemical_formula_anonymous": "ABC3", "chemical_formula_descriptive": "C1H3O1", "chemical_formula_reduced": "CH3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2, 0.6, 0.2 ], "immutable_id": "oc20-13", "lattice_vectors": [ [ 8.341055870056152, 0, 2.7989630699157715 ], [ 4.579367160797119, 11.40340805053711, 1.972772479057312 ], [ 0, 0, 36.10866165161133 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "H", "O" ], "system_name": "CH3Ogas" } ]
[ -24.917 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 8.139303207397461, 9.847042083740236, 26.529792785644528 ], [ 4.958980083465576, 6.8367156982421875, 16.29201889038086 ], [ 6.179879665374756, 0.9696085453033447, 24.31403923034668 ], [ 1.7288740873336792, 3.985863447189331, 18.10814094543457 ], [ 11.191549301147461, 7.417544841766357, 22.27074813842773 ], [ 7.9614434242248535, 4.56669282913208, 24.086870193481445 ], [ 6.080598831176759, 10.268396377563477, 17.655664443969727 ], [ 4.731337547302247, 1.7158405780792236, 13.866769790649414 ], [ 8.39543151855469, 9.572469711303713, 20.680334091186523 ], [ 5.140265941619874, 6.760651111602784, 22.47612762451172 ], [ 7.046170234680176, 1.0199131965637207, 16.89143943786621 ], [ 2.059646368026734, 4.214705467224121, 24.308233261108395 ], [ 10.985203742980957, 7.532642841339111, 16.066312789916992 ], [ 7.75509786605835, 4.681790828704834, 17.88243293762207 ], [ 6.094055175781251, 10.45482921600342, 23.252742767333984 ], [ 4.524991989135742, 1.8309388160705569, 19.698554992675778 ], [ 8.170592308044434, 7.907694816589356, 23.68527603149414 ], [ 5.089969158172607, 5.264290809631348, 25.52981567382812 ], [ 11.4006986618042, 10.758546829223633, 21.869155883789062 ], [ 1.7103810310363772, 2.2059907913208012, 15.281298637390137 ], [ 11.264816284179688, 9.202071189880371, 25.1882266998291 ], [ 7.577895164489746, 6.548129081726075, 26.647809982299805 ], [ 1.5197248458862305, 0.6448613405227661, 18.509733200073242 ], [ 4.749830722808838, 3.495713472366333, 16.693613052368164 ], [ 3.059102535247803, 4.4387898445129395, 21.185029983520508 ], [ 8.827590942382812, 1.2804445028305056, 26.30130004882812 ], [ 6.289208412170411, 7.289641857147217, 19.368907928466797 ], [ 9.519313812255861, 10.140493392944336, 17.552785873413086 ], [ 3.379964828491211, 1.429776906967163, 22.789785385131832 ], [ 4.750370502471924, 9.815470695495605, 14.578775405883787 ], [ 6.6312150955200195, 4.113766670227051, 21.009981155395508 ], [ 9.86132049560547, 6.964618682861329, 19.193859100341797 ], [ 8.145553588867188, 6.439695358276368, 21.336355209350586 ], [ 4.9283061027526855, 3.7285354137420654, 23.22084808349609 ], [ 11.375659942626955, 9.290547370910645, 19.520233154296875 ], [ 1.685342311859131, 0.7379912734031677, 12.932376861572264 ], [ 10.089529037475586, 6.605040073394775, 25.17957496643066 ], [ 6.946820259094238, 3.752213954925537, 14.98565101623535 ], [ 5.0659756660461435, 9.45391845703125, 20.59066581726074 ], [ 3.71671462059021, 0.901361882686615, 16.80177307128906 ], [ 12.287264823913574, 10.176946640014648, 27.673442840576172 ], [ 8.004975318908691, 7.81456470489502, 17.22641372680664 ], [ 1.5447635650634766, 2.112860918045044, 20.85865592956543 ], [ 4.774869441986085, 4.963712692260742, 19.04253387451172 ], [ 9.20370864868164, 10.502046585083008, 23.577116012573242 ], [ 5.791067123413087, 8.007097244262695, 25.122056961059567 ], [ 7.854447364807129, 1.9494901895523074, 19.788223266601562 ], [ 2.743497133255005, 4.800342082977295, 15.17313766479492 ], [ 4.23414421081543, 0.706261396408081, 26.90271186828613 ], [ 4.066125392913818, -0.0314534492790699, 27.716571807861325 ], [ 3.30906891822815, 1.3165985345840454, 26.79932594299316 ], [ 5.044636249542237, 1.3856520652770996, 27.2486400604248 ], [ 4.569770812988281, 0.06227401271462441, 25.67609596252441 ] ], "chemical_formula_anonymous": "ABC3D16E16F16", "chemical_formula_descriptive": "Ca16Sn16Pd16C1H3O1", "chemical_formula_reduced": "CCa16H3OPd16Sn16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "O", "Pd", "Sn" ], "elements_ratios": [ 0.018867924528301886, 0.3018867924528302, 0.05660377358490566, 0.018867924528301886, 0.3018867924528302, 0.3018867924528302 ], "immutable_id": "oc20-735180", "lattice_vectors": [ [ 8.341055870056152, 0, 2.7989630699157715 ], [ 4.579367160797119, 11.40340805053711, 1.972772479057312 ], [ 0, 0, 36.10866165161133 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 53, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "C", "H", "H", "H", "O" ], "system_name": "CH3Ostar" } ]
[]
[]
[]
[]
[]
CH3Ogas + star -> CH3Ostar
[ 1, 1, 2 ]
{ "shift": 0.02, "sites_coords": [ [ 5.01, 2.39, 24.37 ] ], "top": true }
oc20-is2re_all_val_id_data
-0.461957
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 14.128505706787111, 5.636363506317139, 22.064138412475582 ], [ 14.12850570678711, 6.698833465576172, 22.19085693359375 ], [ 14.128505706787111, 4.204649925231934, 23.97785186767578 ], [ 14.12850570678711, 4.785722255706787, 23.201156616210938 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C1H2O1", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-11", "lattice_vectors": [ [ 13.309664726257324, 0, 0 ], [ 3.327416181564331, 7.414628505706787, -0.6178857088088989 ], [ 0, 0, 35.837371826171875 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "O" ], "system_name": "CH2Ogas" } ]
[ -21.44 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.654832839965821, 7.300001621246338, 17.03333854675293 ], [ 6.654832363128662, 1.1211448907852173, 14.561794281005858 ], [ 3.354290246963501, 6.155601978302002, 20.508287429809567 ], [ 6.654832363128662, 2.974802017211914, 18.886995315551758 ], [ 3.327416181564331, 4.210573196411133, 15.797566413879395 ], [ 3.346346139907837, 1.7277252674102783, 22.19205665588379 ], [ 13.309665679931642, 7.300001621246338, 17.03333854675293 ], [ 13.309664726257324, 1.1211448907852173, 14.561794281005858 ], [ 9.982784271240234, 6.1223320960998535, 20.586177825927734 ], [ 13.309664726257324, 2.974802017211914, 18.886995315551758 ], [ 9.982249259948732, 4.210573196411133, 15.797566413879395 ], [ 9.986838340759277, 1.8516709804534912, 22.17239379882812 ], [ 8.245863914489746, 3.838822841644287, 20.862945556640625 ], [ 4.991124629974365, 5.137402057647705, 17.96016693115234 ], [ 8.318540573120117, 6.373173236846924, 14.87073802947998 ], [ 5.054551601409913, 3.836485862731934, 20.880661010742184 ], [ 8.318540573120117, 5.137402057647705, 17.96016693115234 ], [ 4.991124629974365, 6.373173236846924, 14.87073802947998 ], [ 4.991124629974365, 3.2837448120117188, 13.634965896606445 ], [ 4.965114593505859, 0.7438860535621643, 19.899419784545895 ], [ 1.6637080907821657, 2.047973394393921, 16.724393844604492 ], [ 1.6637080907821655, 3.2837448120117188, 13.634965896606445 ], [ 1.7021349668502808, 0.8264474272727966, 19.894691467285156 ], [ 4.991124629974366, 2.047973394393921, 16.724393844604492 ], [ 1.7372112274169926, 3.861980199813843, 21.102523803710938 ], [ 11.645956993103027, 5.137402057647705, 17.96016693115234 ], [ 14.97337341308594, 6.373173236846924, 14.87073802947998 ], [ 11.725475311279297, 3.8405365943908687, 20.869796752929684 ], [ 14.97337341308594, 5.137402057647705, 17.96016693115234 ], [ 11.645956993103027, 6.373173236846924, 14.87073802947998 ], [ 11.645956993103027, 3.2837448120117188, 13.634965896606445 ], [ 11.57044506072998, 0.7560037970542908, 19.88410758972168 ], [ 8.318540573120119, 2.047973394393921, 16.724393844604492 ], [ 8.318540573120117, 3.2837448120117188, 13.634965896606445 ], [ 8.338558197021484, 0.7640207409858704, 19.903076171874996 ], [ 11.64595699310303, 2.047973394393921, 16.724393844604492 ], [ 3.327416181564331, 2.974802017211914, 18.886995315551758 ], [ 6.654832363128661, 4.210573196411133, 15.797566413879395 ], [ 6.652813911437989, 1.965564846992493, 21.868305206298828 ], [ 3.3274164199829106, 7.300001621246338, 17.03333854675293 ], [ 3.327416181564331, 1.1211448907852173, 14.561794281005858 ], [ 6.661491394042969, 5.978694915771484, 20.074785232543945 ], [ 9.98224925994873, 2.974802017211914, 18.886995315551758 ], [ 13.309664726257326, 4.210573196411133, 15.797566413879395 ], [ 13.271923065185549, 1.8952614068984988, 21.87501525878906 ], [ 9.98224925994873, 7.300001621246338, 17.03333854675293 ], [ 9.98224925994873, 1.1211448907852173, 14.561794281005858 ], [ 13.289061546325685, 5.988656044006348, 20.02589607238769 ], [ 15.093158721923828, 4.6966729164123535, 22.841737747192383 ], [ 2.6825444698333745, 4.961458683013916, 23.44626998901367 ], [ 13.209809303283691, 4.822172164916992, 23.089630126953125 ], [ 14.02665138244629, 5.071419715881348, 23.603750228881836 ] ], "chemical_formula_anonymous": "ABC2D12E12F24", "chemical_formula_descriptive": "Ca12Rh24Sn12C1H2O1", "chemical_formula_reduced": "CCa12H2ORh24Sn12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "O", "Rh", "Sn" ], "elements_ratios": [ 0.019230769230769232, 0.23076923076923078, 0.038461538461538464, 0.019230769230769232, 0.46153846153846156, 0.23076923076923078 ], "immutable_id": "oc20-2069754", "lattice_vectors": [ [ 13.309664726257324, 0, 0 ], [ 3.327416181564331, 7.414628505706787, -0.6178857088088989 ], [ 0, 0, 35.837371826171875 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 52, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "C", "H", "H", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 14.13, 5.64, 22.06 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.151053
[]
[]
[ { "cartesian_site_positions": [ [ 6.21264084, 2.77085056, 18.98412409 ], [ 4.34338609, 13.38982295, 15.36058793 ], [ 1.45014127, 5.40932702, 14.90556583 ], [ 9.52717086, 10.72286477, 18.83347443 ], [ 8.56860625, 4.16337074, 20.4004076 ], [ 1.85987656, 11.73041398, 13.48380491 ], [ 3.63051672, 4.02956909, 16.78507947 ], [ 7.03714467, 12.37443938, 16.95806829 ], [ 6.09757948, 2.68711595, 15.30788985 ], [ 4.25717088, 13.3761239, 11.83775111 ], [ 0.9202043, 5.34450398, 11.83775083 ], [ 9.43454606, 10.71873587, 15.30788974 ], [ 8.33813839, 4.29783628, 17.04295923 ], [ 2.01661197, 11.76540357, 10.10268134 ], [ 3.16076321, 3.73378364, 13.57282022 ], [ 7.19398715, 12.32945621, 13.57282036 ], [ 6.09757948, 2.68711595, 11.83775097 ], [ 4.25717088, 13.3761239, 8.36761185 ], [ 0.9202043, 5.34450398, 8.36761196 ], [ 9.43454606, 10.71873587, 11.83775087 ], [ 8.33813839, 4.29783628, 13.57282036 ], [ 2.01661197, 11.76540357, 6.63254247 ], [ 3.16076321, 3.73378364, 10.10268134 ], [ 7.19398715, 12.32945621, 10.10268148 ], [ 7.0828522, 4.86179511, 18.85599077 ], [ 2.6752008, 11.87566036, 15.6255912 ], [ 1.91529022, 3.31571566, 15.50410791 ], [ 7.86970595, 12.2402278, 19.09148057 ], [ 7.49616879, 2.80237676, 21.93609047 ], [ 2.18045497, 14.13546136, 15.41511304 ], [ 2.92232583, 6.98580615, 15.47861971 ], [ 7.36103567, 9.97774793, 18.8888822 ], [ 9.09148397, 1.96814605, 20.45233341 ], [ 1.19024645, 13.93705513, 13.37481787 ], [ 4.07549461, 6.10422294, 17.12240664 ], [ 6.36974249, 10.1623197, 16.84825494 ], [ 10.0111815, 5.9564482, 20.62737419 ], [ 0.27281319, 10.18463941, 13.72412337 ], [ 5.49723042, 2.56474024, 21.11050685 ], [ 5.40295745, 13.87175372, 17.232693 ], [ 6.95106864, 4.80471342, 15.30788978 ], [ 3.40368172, 11.25852643, 11.8377508 ], [ 1.77369346, 3.2269065, 11.8377508 ], [ 8.5810569, 12.83633335, 15.30788978 ], [ 7.84458191, 1.19468547, 18.77802879 ], [ 2.51016845, 14.86855438, 11.83775104 ], [ 2.66720673, 6.83693445, 11.83775094 ], [ 7.68754363, 9.2263054, 15.30789002 ], [ 9.04757724, 2.05702862, 17.04295937 ], [ 1.30717312, 14.00621123, 10.10268158 ], [ 3.87020206, 5.97459131, 13.57282056 ], [ 6.4845483, 10.08864854, 13.57282039 ], [ 9.93971674, 5.93663821, 17.0429593 ], [ 0.41503362, 10.12660164, 10.10268165 ], [ 4.81617343, 2.19868021, 17.24312323 ], [ 5.5924088, 13.96825813, 13.57282056 ], [ 6.95106864, 4.80471342, 11.8377509 ], [ 3.40368172, 11.25852643, 8.36761192 ], [ 1.77369346, 3.2269065, 8.36761192 ], [ 8.5810569, 12.83633335, 11.8377509 ], [ 7.84458191, 1.19468547, 15.30788991 ], [ 2.51016845, 14.86855438, 8.36761216 ], [ 2.66720673, 6.83693445, 8.36761206 ], [ 7.68754363, 9.2263054, 11.83775076 ], [ 9.04757724, 2.05702862, 13.57282049 ], [ 1.30717312, 14.00621123, 6.63254271 ], [ 3.87020206, 5.97459131, 10.10268131 ], [ 6.4845483, 10.08864854, 10.10268151 ], [ 9.93971674, 5.93663821, 13.57282042 ], [ 0.41503362, 10.12660164, 6.6325424 ], [ 4.76234156, 2.09498172, 13.57282039 ], [ 5.5924088, 13.96825813, 10.10268131 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "P48Si24", "chemical_formula_reduced": "P2Si", "dimension_types": [ 1, 1, 0 ], "elements": [ "P", "Si" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-1632429", "lattice_vectors": [ [ 10.35475036, 0, 6.94027782 ], [ 0, 16.06323985, -3.47013891 ], [ 0, 0, 38.17152801 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P" ], "system_name": "star" } ]
[ -357.24495146 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.601548433303833, 7.8430514335632315, 18.870601654052734 ], [ 2.913018226623535, 6.3911452293396, 18.546016693115234 ], [ 2.041883707046509, 8.086609840393066, 19.749439239501953 ], [ 3.3618957996368404, 9.581958770751953, 17.417957305908203 ], [ 2.5726118087768555, 5.612638473510741, 19.19636344909668 ], [ 3.053303003311157, 8.876210212707518, 18.007524490356445 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "C2H3O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "immutable_id": "oc20-38", "lattice_vectors": [ [ 10.354750633239746, 0, 6.940278053283691 ], [ 0, 16.06324005126953, -3.4701390266418457 ], [ 0, 0, 38.17152786254883 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ogas" } ]
[ -32.199 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.226021766662597, 2.770810127258301, 19.03177261352539 ], [ 4.349369049072266, 13.392569541931152, 15.368861198425293 ], [ 1.4135315418243408, 5.4213738441467285, 14.934840202331543 ], [ 9.540290832519531, 10.723621368408203, 18.84235382080078 ], [ 8.576324462890625, 4.127316474914551, 20.421546936035156 ], [ 1.8653202056884766, 11.730066299438477, 13.491124153137207 ], [ 3.843204975128174, 4.009349346160889, 16.60953712463379 ], [ 7.0409154891967765, 12.388152122497557, 16.96870231628418 ], [ 6.097579479217529, 2.687115907669067, 15.307889938354494 ], [ 4.257170677185059, 13.376123428344725, 11.837751388549805 ], [ 0.9202042818069458, 5.344503879547119, 11.837750434875488 ], [ 9.43454647064209, 10.718735694885254, 15.307889938354492 ], [ 8.338138580322266, 4.2978363037109375, 17.042959213256836 ], [ 2.0166120529174805, 11.765403747558594, 10.102681159973145 ], [ 3.1607632637023926, 3.733783721923828, 13.572820663452148 ], [ 7.1939873695373535, 12.329456329345703, 13.572820663452148 ], [ 6.097579479217529, 2.687115907669067, 11.837751388549805 ], [ 4.257170677185059, 13.376123428344725, 8.3676118850708 ], [ 0.9202042818069458, 5.344503879547119, 8.3676118850708 ], [ 9.43454647064209, 10.718735694885254, 11.837750434875488 ], [ 8.338138580322266, 4.2978363037109375, 13.572820663452148 ], [ 2.0166120529174805, 11.765403747558594, 6.632542610168457 ], [ 3.1607632637023926, 3.733783721923828, 10.102681159973145 ], [ 7.1939873695373535, 12.329456329345703, 10.102681159973145 ], [ 7.107404708862305, 4.848877906799316, 18.87228012084961 ], [ 2.690093040466308, 11.87664794921875, 15.630910873413086 ], [ 1.965995192527771, 3.3455266952514644, 15.543861389160156 ], [ 7.895846843719482, 12.25154685974121, 19.097890853881836 ], [ 7.503054618835449, 2.757635593414306, 21.938737869262695 ], [ 2.186345100402832, 14.13744068145752, 15.42048168182373 ], [ 2.9003238677978516, 7.035853385925292, 15.31340503692627 ], [ 7.3769025802612305, 9.98884868621826, 18.91143226623535 ], [ 9.109435081481934, 1.9311766624450681, 20.4598445892334 ], [ 1.1932252645492554, 13.936383247375488, 13.379631996154785 ], [ 4.077388763427734, 6.246994018554687, 17.07525062561035 ], [ 6.38894510269165, 10.166069030761717, 16.866310119628906 ], [ 9.989557266235352, 5.9312729835510245, 20.651626586914062 ], [ 0.28775903582572937, 10.174325942993164, 13.730188369750978 ], [ 5.497642993927002, 2.506385326385498, 21.131116867065433 ], [ 5.41703462600708, 13.89583683013916, 17.232406616210938 ], [ 6.951068401336669, 4.804713249206543, 15.307889938354492 ], [ 3.403681755065918, 11.258526802062987, 11.837750434875488 ], [ 1.7736934423446655, 3.2269065380096436, 11.837750434875488 ], [ 8.581056594848633, 12.836333274841309, 15.307889938354492 ], [ 7.8445820808410645, 1.1946854591369627, 18.77802848815918 ], [ 2.5101685523986816, 14.86855411529541, 11.837751388549805 ], [ 2.6672067642211914, 6.836934566497803, 11.837751388549805 ], [ 7.6875433921813965, 9.22630500793457, 15.307889938354494 ], [ 9.047576904296875, 2.0570285320281982, 17.042959213256836 ], [ 1.3071731328964233, 14.006211280822752, 10.102681159973146 ], [ 3.8702020645141597, 5.974591255187988, 13.572820663452148 ], [ 6.484548091888428, 10.088648796081543, 13.572820663452148 ], [ 9.939716339111328, 5.936638355255127, 17.042959213256836 ], [ 0.41503360867500305, 10.126601219177244, 10.102682113647461 ], [ 4.847054958343506, 2.1755666732788086, 17.281301498413086 ], [ 5.592408657073975, 13.968257904052734, 13.57282066345215 ], [ 6.951068401336669, 4.804713249206543, 11.837750434875488 ], [ 3.403681755065918, 11.258526802062987, 8.3676118850708 ], [ 1.7736934423446655, 3.2269065380096436, 8.3676118850708 ], [ 8.581056594848633, 12.836333274841309, 11.837750434875488 ], [ 7.8445820808410645, 1.1946854591369627, 15.307889938354492 ], [ 2.5101685523986816, 14.86855411529541, 8.3676118850708 ], [ 2.6672067642211914, 6.836934566497803, 8.3676118850708 ], [ 7.6875433921813965, 9.22630500793457, 11.83775043487549 ], [ 9.047576904296875, 2.0570285320281982, 13.572820663452148 ], [ 1.3071731328964233, 14.006211280822752, 6.632542610168457 ], [ 3.8702020645141597, 5.974591255187988, 10.102681159973145 ], [ 6.484548091888428, 10.088648796081543, 10.102681159973145 ], [ 9.939716339111328, 5.936638355255127, 13.572820663452148 ], [ 0.41503360867500305, 10.126601219177244, 6.632542610168457 ], [ 4.762341499328613, 2.0949816703796387, 13.572820663452148 ], [ 5.592408657073975, 13.968257904052734, 10.102681159973145 ], [ 2.6466357707977295, 7.702903270721435, 18.99223518371582 ], [ 2.7844769954681396, 6.519330978393555, 18.32919692993164 ], [ 1.8807848691940308, 7.817315101623535, 19.769344329833984 ], [ 4.023197650909424, 8.798077583312988, 18.138959884643555 ], [ 2.086412191390991, 5.725047588348389, 18.611438751220703 ], [ 3.3308665752410884, 8.859010696411133, 18.83540153503418 ] ], "chemical_formula_anonymous": "AB2C3D24E48", "chemical_formula_descriptive": "Si24P48C2H3O1", "chemical_formula_reduced": "C2H3OP48Si24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "P", "Si" ], "elements_ratios": [ 0.02564102564102564, 0.038461538461538464, 0.01282051282051282, 0.6153846153846154, 0.3076923076923077 ], "immutable_id": "oc20-1632429", "lattice_vectors": [ [ 10.354750633239746, 0, 6.940278053283691 ], [ 0, 16.06324005126953, -3.4701390266418457 ], [ 0, 0, 38.17152786254883 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ostar" } ]
[]
[]
[]
[]
[]
C2H3Ogas + star -> C2H3Ostar
[ 1, 2, 1 ]
{ "shift": 0.207, "sites_coords": [ [ 2.91, 6.39, 18.55 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.79327
[]
[]
[ { "cartesian_site_positions": [ [ 1.31498358, 5.62552955, 12.51825836 ], [ 5.39825862, 3.05833351, 12.00131069 ], [ 1.34533621, 9.5937501, 10.74302627 ], [ 1.46786417, 12.3392332, 11.73041361 ], [ 2.66003822, 7.09765401, 15.83193247 ], [ 1.40813536, 4.53045797, 15.22376475 ], [ 2.69039085, 11.06587456, 14.05670037 ], [ 1.37778273, 0.56223741, 16.99899685 ], [ 4.03492586, 8.68091818, 19.08940888 ], [ 2.77619598, 6.03352336, 18.55921111 ], [ 4.11135273, 12.44204041, 17.44326176 ], [ 2.91672737, 2.03035189, 20.04353305 ], [ 6.65016149, 5.62552955, 12.60947841 ], [ 10.73343653, 3.05833351, 12.09253074 ], [ 6.68051412, 9.5937501, 10.83424632 ], [ 6.80304207, 12.3392332, 11.82163366 ], [ 7.99521613, 7.09765401, 15.92315252 ], [ 6.74331326, 4.53045797, 15.3149848 ], [ 8.02556876, 11.06587456, 14.14792042 ], [ 6.71296063, 0.56223741, 17.0902169 ], [ 9.37016656, 8.68106538, 19.18051575 ], [ 8.1115954, 6.0330811, 18.65027069 ], [ 9.44587675, 12.44255553, 17.53395923 ], [ 8.25264272, 2.02952554, 20.13277701 ], [ 2.68480055, 11.68021282, 9.272397 ], [ 4.11852309, 8.78064603, 9.9785885 ], [ 2.61933706, 3.12170458, 13.10115062 ], [ 4.09390514, 5.56215848, 11.41841844 ], [ 3.93760059, 0.46018222, 11.49163091 ], [ 2.77564171, 8.22368084, 13.02793783 ], [ 4.0298552, 13.15233727, 12.58607143 ], [ 5.46357784, 10.25277049, 13.29226261 ], [ 3.96439181, 4.59382904, 16.41482473 ], [ 5.43895978, 7.03428294, 14.73209254 ], [ 5.28265525, 1.93230681, 14.805305 ], [ 4.12069636, 9.6958053, 16.34161194 ], [ 3.92721564, 1.40719357, 17.93284789 ], [ 1.46800216, 11.68757244, 16.48136069 ], [ 5.28871856, 6.28715511, 19.63785954 ], [ 1.45713193, 8.50197808, 17.86892565 ], [ 1.3265661, 3.38843892, 18.05406988 ], [ 5.3551494, 10.90399005, 19.28144542 ], [ 8.01997846, 11.68021282, 9.36361705 ], [ 9.45370099, 8.78064603, 10.06980855 ], [ 7.95451497, 3.12170458, 13.19237067 ], [ 9.42908304, 5.56215848, 11.50963849 ], [ 9.2727785, 0.46018222, 11.58285096 ], [ 8.11081962, 8.22368084, 13.11915788 ], [ 9.3650331, 13.15233727, 12.67729148 ], [ 10.79875574, 10.25277049, 13.38348266 ], [ 9.29956972, 4.59382904, 16.50604478 ], [ 10.77413769, 7.03428294, 14.82331259 ], [ 10.61783316, 1.93230681, 14.89652505 ], [ 9.45587426, 9.6958053, 16.43283199 ], [ 9.2640723, 1.40672945, 18.02119222 ], [ 6.8028743, 11.68766452, 16.57257976 ], [ 10.62368895, 6.28724785, 19.72915919 ], [ 6.79219508, 8.50205254, 17.96028648 ], [ 6.66189971, 3.38798699, 18.14473894 ], [ 10.69050694, 10.90370188, 19.3728127 ], [ 5.11919316, 11.30188684, 10.70915004 ], [ 3.02918523, 10.63109647, 11.85550958 ], [ 5.06650721, 4.41386968, 13.7905889 ], [ 1.64673512, 4.26999351, 10.72897983 ], [ 1.13631971, 0.90240222, 12.43224044 ], [ 5.5769226, 7.78146085, 12.08732862 ], [ 6.4642478, 12.77401129, 14.02282414 ], [ 4.37423989, 12.10322105, 15.16918366 ], [ 1.07638394, 5.88599414, 17.01304295 ], [ 2.99178976, 5.74211797, 14.04265393 ], [ 2.48137435, 2.37452667, 15.74591454 ], [ 1.58679934, 9.2535853, 15.30978268 ], [ 1.09445353, 0.9096153, 19.28207645 ], [ 4.34972475, 0.29625563, 20.53691669 ], [ 2.51614288, 7.44717587, 20.31912921 ], [ 4.3368444, 7.21424242, 17.35632804 ], [ 3.87299669, 3.96599324, 19.13155794 ], [ 2.86012044, 10.71093606, 18.57674342 ], [ 10.45437106, 11.30188684, 10.80037009 ], [ 8.36436314, 10.63109647, 11.94672963 ], [ 10.40168511, 4.41386968, 13.88180895 ], [ 6.98191302, 4.26999351, 10.82019988 ], [ 6.47149761, 0.90240222, 12.52346049 ], [ 10.91210051, 7.78146085, 12.17854867 ], [ 11.79942571, 12.77401129, 14.11404419 ], [ 9.70941779, 12.10322105, 15.26040371 ], [ 6.41156185, 5.88599414, 17.104263 ], [ 8.32696766, 5.74211797, 14.13387398 ], [ 7.81655225, 2.37452667, 15.83713459 ], [ 6.92197724, 9.2535853, 15.40100273 ], [ 6.4277402, 0.90915503, 19.37354936 ], [ 9.68621569, 0.29482578, 20.62694154 ], [ 7.85136014, 7.4468624, 20.41013926 ], [ 9.6720223, 7.21424242, 17.44754809 ], [ 9.2091378, 3.96612812, 19.2216277 ], [ 8.19549811, 10.71113321, 18.66783538 ] ], "chemical_formula_anonymous": "A2B3C3", "chemical_formula_descriptive": "Fe24Hf36Si36", "chemical_formula_reduced": "Fe2Hf3Si3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Hf", "Si" ], "elements_ratios": [ 0.25, 0.375, 0.375 ], "immutable_id": "oc20-609360", "lattice_vectors": [ [ 10.67035581, 0, 0.1824401 ], [ 1.43513608, 13.24912024, -1.95490913 ], [ 0, 0, 31.59553628 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 96, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -740.63978793 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.871626853942871, 6.85353660583496, 22.195594787597656 ], [ 8.476202964782715, 6.044643402099609, 20.97096061706543 ], [ 9.257464408874512, 6.358375549316405, 23.062108993530273 ], [ 8.764148712158203, 7.918115615844727, 22.191160202026367 ], [ 8.618837356567383, 4.631837368011474, 20.976844787597656 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H2O1", "chemical_formula_reduced": "C2H2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-26", "lattice_vectors": [ [ 10.670355796813965, 0, 0.18244010210037231 ], [ 1.435136079788208, 13.249120712280273, -1.954909086227417 ], [ 0, 0, 31.595537185668945 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O" ], "system_name": "C2H2Ogas" } ]
[ -28.722 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.314983606338501, 5.625529766082763, 12.518258094787598 ], [ 5.398258686065675, 3.058333396911621, 12.001310348510742 ], [ 1.345336198806763, 9.59375, 10.743026733398438 ], [ 1.4678641557693481, 12.339233398437498, 11.730413436889648 ], [ 2.6600382328033447, 7.097653865814208, 15.831932067871096 ], [ 1.408135414123535, 4.530457973480224, 15.223764419555664 ], [ 2.690390825271607, 11.065874099731444, 14.056700706481935 ], [ 1.3777827024459839, 0.5622374415397644, 16.99899673461914 ], [ 4.156411647796631, 8.670907974243162, 19.103771209716797 ], [ 2.765398502349854, 6.047658920288086, 18.56608009338379 ], [ 4.074407577514648, 12.434416770935059, 17.450702667236328 ], [ 2.9041779041290288, 2.02980637550354, 20.050167083740234 ], [ 6.650161266326903, 5.625529766082763, 12.609477996826172 ], [ 10.733436584472656, 3.058333396911621, 12.092531204223633 ], [ 6.680514335632325, 9.59375, 10.834246635437012 ], [ 6.803041934967041, 12.339233398437498, 11.821633338928223 ], [ 7.995215892791749, 7.097653865814208, 15.923152923583984 ], [ 6.743313312530518, 4.530457973480224, 15.314985275268555 ], [ 8.025568962097168, 11.065874099731444, 14.147920608520508 ], [ 6.712960720062257, 0.5622374415397644, 17.09021759033203 ], [ 9.145261764526369, 8.773932456970215, 19.146684646606445 ], [ 8.04430866241455, 6.226024150848388, 18.99453353881836 ], [ 9.439971923828125, 12.45175266265869, 17.520429611206055 ], [ 8.150598526000977, 1.9614082574844358, 20.125520706176758 ], [ 2.684800624847412, 11.68021297454834, 9.2723970413208 ], [ 4.118523120880127, 8.780646324157713, 9.978588104248047 ], [ 2.6193370819091797, 3.121704578399658, 13.101150512695312 ], [ 4.093904972076416, 5.562158584594727, 11.418418884277344 ], [ 3.9376006126403804, 0.46018221974372864, 11.491630554199219 ], [ 2.7756416797637944, 8.223680496215819, 13.027937889099121 ], [ 4.029855251312256, 13.152337074279783, 12.586071014404297 ], [ 5.463577747344971, 10.25277042388916, 13.29226303100586 ], [ 3.964391708374023, 4.593829154968262, 16.414825439453125 ], [ 5.43895959854126, 7.034283161163329, 14.73209285736084 ], [ 5.282655239105225, 1.9323067665100095, 14.805304527282715 ], [ 4.120696544647217, 9.695805549621582, 16.341611862182617 ], [ 3.9064354896545406, 1.392874836921692, 17.926679611206055 ], [ 1.4839718341827393, 11.689295768737791, 16.49249267578125 ], [ 5.303901672363281, 6.195761203765869, 19.614530563354492 ], [ 1.4474099874496462, 8.509349822998047, 17.868587493896484 ], [ 1.3259857892990115, 3.352384090423584, 17.96906852722168 ], [ 5.386302947998048, 10.888563156127928, 19.31245994567871 ], [ 8.019978523254395, 11.68021297454834, 9.363616943359375 ], [ 9.45370101928711, 8.780646324157713, 10.069808959960938 ], [ 7.954514980316162, 3.121704578399658, 13.192370414733887 ], [ 9.429082870483398, 5.562158584594727, 11.509638786315918 ], [ 9.272778511047363, 0.46018221974372864, 11.58285140991211 ], [ 8.110819816589355, 8.223680496215819, 13.119157791137695 ], [ 9.36503314971924, 13.152337074279783, 12.67729187011719 ], [ 10.798755645751951, 10.25277042388916, 13.383482933044434 ], [ 9.299570083618164, 4.593829154968262, 16.506044387817383 ], [ 10.774137496948242, 7.034283161163329, 14.823312759399414 ], [ 10.617833137512207, 1.9323067665100095, 14.896525382995605 ], [ 9.4558744430542, 9.695805549621582, 16.432832717895508 ], [ 9.269597053527832, 1.3971993923187256, 18.023401260375977 ], [ 6.761340618133546, 11.686034202575682, 16.547576904296875 ], [ 10.82496452331543, 6.216284275054932, 19.733583450317383 ], [ 6.768293857574463, 8.525888442993164, 17.84782600402832 ], [ 6.558685302734376, 3.32044768333435, 18.087291717529297 ], [ 10.640510559082031, 10.895840644836424, 19.323625564575195 ], [ 5.119193077087403, 11.301886558532715, 10.709150314331055 ], [ 3.0291852951049805, 10.631096839904783, 11.855509757995605 ], [ 5.066507339477539, 4.413869857788086, 13.790589332580566 ], [ 1.6467350721359255, 4.269993305206299, 10.72898006439209 ], [ 1.1363197565078735, 0.9024022221565245, 12.43224048614502 ], [ 5.576922416687012, 7.781460762023925, 12.087328910827637 ], [ 6.464247703552246, 12.774011611938475, 14.022824287414553 ], [ 4.374239921569824, 12.10322093963623, 15.169183731079102 ], [ 1.0763839483261108, 5.885993957519531, 17.013042449951172 ], [ 2.991789817810058, 5.742117881774902, 14.042654037475586 ], [ 2.4813742637634277, 2.374526739120483, 15.745914459228516 ], [ 1.5867993831634524, 9.253584861755371, 15.309782981872557 ], [ 1.0777168273925781, 0.9309804439544677, 19.284759521484375 ], [ 4.316913604736328, 0.278580904006958, 20.547164916992188 ], [ 2.532151222229004, 7.531311035156249, 20.29346466064453 ], [ 4.336844444274903, 7.214242458343505, 17.3563289642334 ], [ 3.821170806884766, 3.9505167007446285, 19.098682403564453 ], [ 2.877406358718872, 10.681532859802246, 18.600793838500977 ], [ 10.454371452331543, 11.301886558532715, 10.800370216369629 ], [ 8.364362716674806, 10.631096839904783, 11.94672966003418 ], [ 10.401684761047365, 4.413869857788086, 13.88180923461914 ], [ 6.981913089752198, 4.269993305206299, 10.820199966430664 ], [ 6.471497535705567, 0.9024022221565245, 12.523460388183594 ], [ 10.912100791931154, 7.781460762023925, 12.178548812866211 ], [ 11.799426078796387, 12.774011611938475, 14.114044189453125 ], [ 9.709417343139648, 12.10322093963623, 15.260403633117676 ], [ 6.411561965942383, 5.885993957519531, 17.104263305664062 ], [ 8.326967239379883, 5.742117881774902, 14.13387393951416 ], [ 7.81655216217041, 2.374526739120483, 15.837134361267088 ], [ 6.921977043151855, 9.253584861755371, 15.401002883911133 ], [ 6.369851589202883, 0.8628036379814148, 19.365978240966797 ], [ 9.66667938232422, 0.30440065264701843, 20.619510650634766 ], [ 7.1776275634765625, 8.065054893493652, 20.440170288085938 ], [ 9.672021865844728, 7.214242458343505, 17.447547912597656 ], [ 9.02356815338135, 3.9056742191314697, 19.127676010131836 ], [ 8.143424987792969, 10.790400505065918, 18.611980438232422 ], [ 9.349824905395508, 6.505829334259033, 21.8619384765625 ], [ 8.82712173461914, 5.811811447143554, 20.763229370117188 ], [ 9.915491104125977, 5.952547550201416, 22.625268936157227 ], [ 8.985738754272461, 7.495923042297362, 22.14325714111328 ], [ 9.62703800201416, 4.568314552307129, 20.68231201171875 ] ], "chemical_formula_anonymous": "AB2C2D24E36F36", "chemical_formula_descriptive": "Fe24Hf36Si36C2H2O1", "chemical_formula_reduced": "C2Fe24H2Hf36OSi36", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "H", "Hf", "O", "Si" ], "elements_ratios": [ 0.019801980198019802, 0.2376237623762376, 0.019801980198019802, 0.3564356435643564, 0.009900990099009901, 0.3564356435643564 ], "immutable_id": "oc20-609360", "lattice_vectors": [ [ 10.670355796813965, 0, 0.18244010210037231 ], [ 1.435136079788208, 13.249120712280273, -1.954909086227417 ], [ 0, 0, 31.595537185668945 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 101, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "O" ], "system_name": "C2H2Ostar" } ]
[]
[]
[]
[]
[]
C2H2Ogas + star -> C2H2Ostar
[ 1, 1, 1 ]
{ "shift": 0.448, "sites_coords": [ [ 8.48, 6.04, 20.97 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.07775
[]
[]
[ { "cartesian_site_positions": [ [ 5.24092387, 5.85620762, 13.03998738 ], [ 4.29991449, 8.90291432, 15.21094218 ], [ 8.85891312, 2.60405808, 18.37062943 ], [ 8.69880934, 6.87580987, 16.16887954 ], [ 2.43117417, 0.95092933, 11.85155996 ], [ 1.49016479, 3.99763603, 14.02251507 ], [ 8.99168294, 7.71477922, 12.05745969 ], [ 4.79696298, 1.62136574, 15.36341962 ], [ 3.70886389, 4.48359318, 17.39278139 ], [ 1.36593732, 0.41599566, 18.60491043 ], [ 6.50134238, 3.52160751, 13.43540061 ], [ 5.560333, 6.5683142, 15.60635572 ], [ 3.98050544, 8.19080774, 12.64457385 ], [ 7.88810373, 2.09739425, 16.03523163 ], [ 6.96229638, 4.99793142, 17.99522112 ], [ 9.97223298, 8.91972675, 14.21875192 ], [ 5.71161366, 3.00382363, 17.17052446 ], [ 2.81092411, 5.87302005, 11.96309958 ], [ 7.67092366, 5.83939529, 14.11687517 ], [ 6.51431187, 8.81440596, 16.1667388 ], [ 8.61193301, 2.7926885, 11.94592038 ], [ 5.35574627, 1.17918683, 12.79889264 ], [ 4.41473689, 4.22589353, 14.96984744 ], [ 3.61065566, 7.34888129, 16.85890978 ], [ 6.06711085, 7.48652172, 11.11012732 ], [ 1.87239089, 1.39310824, 14.41608725 ], [ 9.03369979, 4.43981502, 16.67173958 ], [ 6.81201526, 8.39121017, 13.59065978 ], [ 2.93829704, 2.09508473, 17.15949437 ], [ 7.75302464, 5.34450348, 11.41970498 ], [ 2.72882309, 6.36791177, 14.66026978 ], [ 7.30642664, 0.38210803, 17.71679583 ], [ 3.66983247, 3.32120507, 12.48931498 ], [ 5.70465626, 9.04890873, 12.18765988 ], [ 1.50993633, 2.95549533, 15.4936198 ], [ 8.40377364, 6.01185473, 17.67009958 ], [ 8.97191149, 8.75691991, 10.58635496 ], [ 4.77719156, 2.66350652, 13.89231488 ], [ 3.83618218, 5.71021321, 16.06326968 ], [ 7.28941236, 7.42135367, 15.15868116 ], [ 3.12929755, 1.08171339, 18.56935393 ], [ 8.2304217, 4.37464688, 12.98772637 ], [ 10.35374436, 7.33776837, 13.17694593 ], [ 6.1590244, 1.24435488, 16.48290586 ], [ 5.23884593, 4.53749073, 18.24846945 ], [ 10.22752821, 7.8253074, 15.86531303 ], [ 4.00722868, 1.73189392, 11.43870559 ], [ 3.0662193, 4.77860062, 13.6096607 ], [ 7.41562843, 6.93381463, 12.47031407 ], [ 3.22090847, 0.84040115, 15.776274 ], [ 2.17499446, 3.71633896, 17.93199672 ], [ 4.44986916, 6.66862611, 11.55695761 ], [ 0.2551492, 0.57521262, 14.86291754 ], [ 7.52308058, 3.41326235, 17.45498741 ], [ 6.97298795, 1.99708244, 12.35206235 ], [ 6.03197857, 5.04378914, 14.52301715 ], [ 5.33154566, 7.74678938, 17.21404163 ] ], "chemical_formula_anonymous": "AB8C10", "chemical_formula_descriptive": "Fe3Mn30N24", "chemical_formula_reduced": "FeMn10N8", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Mn", "N" ], "elements_ratios": [ 0.05263157894736842, 0.5263157894736842, 0.42105263157894735 ], "immutable_id": "oc20-1670469", "lattice_vectors": [ [ 8.10231825, 0, 0.08469754 ], [ 3.25371058, 9.14012018, -1.13500513 ], [ 0, 0, 30.84557195 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 57, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ], "system_name": "star" } ]
[ -447.95142554 ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.469915390014648, 3.2015919685363774, 19.57861328125 ], [ 6.322909355163573, 4.2266764640808105, 19.847854614257816 ], [ 6.243810176849366, 2.4263477325439453, 20.28059196472168 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C1H2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-9", "lattice_vectors": [ [ 8.102317810058594, 0, 0.08469753712415695 ], [ 3.2537105083465576, 9.140120506286621, -1.1350051164627075 ], [ 0, 0, 30.845571517944336 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H" ], "system_name": "CH2gas" } ]
[ -14.236 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.240923881530762, 5.856207847595216, 13.039987564086916 ], [ 4.299914360046387, 8.902914047241213, 15.210942268371582 ], [ 8.74132251739502, 2.5643317699432377, 18.30658340454102 ], [ 8.687252044677734, 6.88560152053833, 16.199098587036133 ], [ 2.4311742782592773, 0.9509293437004089, 11.851559638977053 ], [ 1.4901647567749023, 3.997636079788208, 14.022515296936037 ], [ 8.991683006286621, 7.7147793769836435, 12.057459831237795 ], [ 4.796963214874268, 1.621365785598755, 15.36341953277588 ], [ 3.8707325458526616, 4.443195343017578, 17.452974319458008 ], [ 1.8037762641906738, 0.6962217688560486, 18.66849136352539 ], [ 6.501342296600342, 3.5216073989868164, 13.43540096282959 ], [ 5.560332775115967, 6.568314075469971, 15.60635566711426 ], [ 3.9805054664611816, 8.190807342529297, 12.64457416534424 ], [ 7.88810396194458, 2.097394227981568, 16.035232543945312 ], [ 6.740611076354981, 5.237711429595947, 17.439033508300785 ], [ 9.972232818603516, 8.919726371765137, 14.218751907348635 ], [ 6.128595352172852, 2.7879796028137207, 17.697992324829105 ], [ 2.8109240531921387, 5.8730201721191415, 11.963099479675293 ], [ 7.670923709869385, 5.839395523071289, 14.116875648498537 ], [ 6.651922225952148, 8.890069961547852, 16.12819290161133 ], [ 8.611932754516603, 2.7926886081695557, 11.945919990539553 ], [ 5.355746269226074, 1.1791868209838867, 12.798892974853517 ], [ 4.414736747741699, 4.225893497467041, 14.969847679138187 ], [ 3.522868871688843, 7.288804054260255, 16.80624389648438 ], [ 6.067111015319824, 7.4865217208862305, 11.110127449035646 ], [ 1.8723908662796023, 1.3931082487106325, 14.416087150573732 ], [ 9.033699989318848, 4.439815044403076, 16.67173957824707 ], [ 6.812015056610108, 8.391210556030273, 13.590660095214846 ], [ 2.9735665321350098, 2.188178777694702, 17.149122238159183 ], [ 7.753024578094482, 5.344503402709961, 11.419705390930178 ], [ 2.7288231849670415, 6.367911815643311, 14.660269737243654 ], [ 7.262189865112305, 0.5565727949142456, 17.781761169433597 ], [ 3.669832468032837, 3.3212051391601567, 12.489315032958986 ], [ 5.70465612411499, 9.048909187316895, 12.187660217285158 ], [ 1.509936332702637, 2.955495357513428, 15.493619918823242 ], [ 8.356236457824709, 6.043868064880371, 17.689346313476566 ], [ 8.971911430358887, 8.756919860839844, 10.586355209350588 ], [ 4.777191638946533, 2.663506507873535, 13.892314910888674 ], [ 3.836182117462158, 5.7102131843566895, 16.063270568847656 ], [ 7.289412498474121, 7.421353816986085, 15.158680915832521 ], [ 3.528012275695801, 1.1911439895629883, 18.545047760009766 ], [ 8.230422019958496, 4.3746466636657715, 12.987726211547852 ], [ 10.353744506835938, 7.337768554687501, 13.176945686340334 ], [ 6.159024238586426, 1.2443548440933228, 16.482906341552738 ], [ 5.347422122955323, 4.405637264251709, 18.387914657592773 ], [ 10.22752857208252, 7.825307369232178, 15.865312576293945 ], [ 4.007228851318359, 1.7318938970565798, 11.43870544433594 ], [ 3.066219329833984, 4.778600692749023, 13.609661102294924 ], [ 7.41562843322754, 6.933814525604248, 12.470314025878906 ], [ 3.2209084033966073, 0.8404011726379396, 15.776273727416994 ], [ 2.161205291748047, 3.7482962608337407, 17.891565322875977 ], [ 4.449869155883788, 6.668626308441162, 11.556957244873047 ], [ 0.2551492154598236, 0.5752125978469849, 14.86291790008545 ], [ 7.317504405975341, 3.75835657119751, 16.684917449951175 ], [ 6.97298812866211, 1.9970824718475344, 12.352062225341797 ], [ 6.031978607177734, 5.043788909912109, 14.523016929626467 ], [ 5.0933990478515625, 8.128201484680178, 16.94873428344727 ], [ 7.136933326721191, 1.8918241262435913, 19.22101593017578 ], [ 8.001487731933594, 2.521287441253662, 19.812858581542972 ], [ 6.52156162261963, 1.6420271396636963, 20.105314254760742 ] ], "chemical_formula_anonymous": "AB2C3D24E30", "chemical_formula_descriptive": "Fe3Mn30N24C1H2", "chemical_formula_reduced": "CFe3H2Mn30N24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "H", "Mn", "N" ], "elements_ratios": [ 0.016666666666666666, 0.05, 0.03333333333333333, 0.5, 0.4 ], "immutable_id": "oc20-1670469", "lattice_vectors": [ [ 8.102317810058594, 0, 0.08469753712415695 ], [ 3.2537105083465576, 9.140120506286621, -1.1350051164627075 ], [ 0, 0, 30.845571517944336 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 60, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "H", "H" ], "system_name": "CH2star" } ]
[]
[]
[]
[]
[]
CH2gas + star -> CH2star
[ 1, 2, 1 ]
{ "shift": 0.119, "sites_coords": [ [ 6.47, 3.2, 19.58 ] ], "top": false }
oc20-is2re_all_val_id_data
2.475906
[]
[]
[ { "cartesian_site_positions": [ [ 4.24576419, 2.4512931, 16.02071467 ], [ 2.12282064, 1.22561563, 19.34541626 ], [ 0, 0, 12.55406272 ], [ 6.3686463, 6.12823278, 16.02071467 ], [ 4.24576313, 4.90259708, 19.3455654 ], [ 2.12288211, 3.67693968, 12.55406272 ], [ 8.49152842, 2.4512931, 16.02071467 ], [ 6.36864906, 1.2256346, 19.34530113 ], [ 4.24576423, 0, 12.55406272 ], [ 10.61441053, 6.12823278, 16.02071467 ], [ 8.49148244, 4.90255781, 19.34538163 ], [ 6.36864635, 3.67693968, 12.55406272 ], [ -0.0000065, 0.00001125, 17.80636765 ], [ 4.24576419, 2.4512931, 10.82073691 ], [ 2.12288216, 1.22564659, 14.28738885 ], [ 2.12287583, 3.67693674, 17.80639417 ], [ 6.3686463, 6.12823278, 10.82073691 ], [ 4.24576427, 4.90258627, 14.28738885 ], [ 4.24577531, 0.00000596, 17.80639292 ], [ 8.49152842, 2.4512931, 10.82073691 ], [ 6.36864639, 1.22564659, 14.28738885 ], [ 6.36865068, 3.6769291, 17.80644222 ], [ 10.61441053, 6.12823278, 10.82073691 ], [ 8.4915285, 4.90258627, 14.28738885 ], [ 2.12288216, 1.22564659, 11.68739966 ], [ 0, 0, 15.1540516 ], [ 4.24572339, 2.45137039, 18.76495458 ], [ 4.24576419, 2.4512931, 13.42072579 ], [ 2.12288216, 1.22564659, 16.88737773 ], [ 0, 0, 9.95407384 ], [ 4.24576427, 4.90258627, 11.68739966 ], [ 2.12288211, 3.67693968, 15.1540516 ], [ 6.3686252, 6.12821786, 18.76501229 ], [ 6.3686463, 6.12823278, 13.42072579 ], [ 4.24576427, 4.90258627, 16.88737773 ], [ 2.12288211, 3.67693968, 9.95407384 ], [ 6.36864639, 1.22564659, 11.68739966 ], [ 4.24576423, 0, 15.1540516 ], [ 8.49157881, 2.45132362, 18.76499014 ], [ 8.49152842, 2.4512931, 13.42072579 ], [ 6.36864639, 1.22564659, 16.88737773 ], [ 4.24576423, 0, 9.95407384 ], [ 8.4915285, 4.90258627, 11.68739966 ], [ 6.36864635, 3.67693968, 15.1540516 ], [ 10.61446068, 6.12816064, 18.76498765 ], [ 10.61441053, 6.12823278, 13.42072579 ], [ 8.4915285, 4.90258627, 16.88737773 ], [ 6.36864635, 3.67693968, 9.95407384 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Ir12Ni12Zn24", "chemical_formula_reduced": "IrNiZn2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "Ni", "Zn" ], "elements_ratios": [ 0.25, 0.25, 0.5 ], "immutable_id": "oc20-896181", "lattice_vectors": [ [ 8.49152846, 0, 0 ], [ 4.24576423, 7.35387937, 0 ], [ 0, 0, 31.19986781 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ], "system_name": "star" } ]
[ -168.82088199 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.2513320446014404, 1.2998071908950808, 21.383150100708008 ], [ 3.164918899536133, 1.827266812324524, 20.542348861694332 ], [ 4.269240856170654, 2.4648473262786865, 21.043212890625 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N2O1", "chemical_formula_reduced": "N2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-68", "lattice_vectors": [ [ 8.491528511047363, 0, 0 ], [ 4.245764255523682, 7.353879451751709, 0 ], [ 0, 0, 31.199867248535156 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "O" ], "system_name": "N2Ogas" } ]
[ -23.37 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.245764255523682, 2.4512929916381836, 16.02071380615234 ], [ 2.3194124698638916, 1.337164878845215, 19.46302795410156 ], [ 0, 0, 12.554062843322754 ], [ 6.368646144866943, 6.128232955932617, 16.02071380615234 ], [ 4.175349235534668, 5.028444766998291, 19.333171844482422 ], [ 2.122882127761841, 3.6769397258758545, 12.554062843322754 ], [ 8.491528511047363, 2.4512929916381836, 16.02071380615234 ], [ 6.44474458694458, 1.105607867240906, 19.333045959472656 ], [ 4.245764255523682, 0, 12.554062843322754 ], [ 10.614410400390625, 6.128232955932617, 16.02071380615234 ], [ 8.323040962219237, 4.805569648742677, 19.344608306884766 ], [ 6.368646144866943, 3.6769397258758545, 12.554062843322754 ], [ 12.682509422302244, 7.322321414947511, 17.79016876220703 ], [ 4.245764255523682, 2.4512929916381836, 10.8207368850708 ], [ 2.122882127761841, 1.2256466150283816, 14.287388801574705 ], [ 2.1838512420654297, 3.605000734329224, 17.829414367675778 ], [ 6.368646144866943, 6.128232955932617, 10.8207368850708 ], [ 4.245764255523682, 4.902586460113526, 14.287388801574705 ], [ 4.211760520935058, 0.08832942694425584, 17.829648971557617 ], [ 8.491528511047363, 2.4512929916381836, 10.8207368850708 ], [ 6.368646621704102, 1.2256466150283816, 14.287388801574705 ], [ 6.439816951751709, 3.7165963649749765, 17.779914855957028 ], [ 10.614410400390625, 6.128232955932617, 10.8207368850708 ], [ 8.491528511047363, 4.902586460113526, 14.287388801574705 ], [ 2.122882127761841, 1.2256466150283816, 11.687399864196777 ], [ 0, 0, 15.154051780700684 ], [ 4.441013336181641, 2.5636055469512944, 18.74254608154297 ], [ 4.245764255523682, 2.4512929916381836, 13.420725822448729 ], [ 2.122882127761841, 1.2256466150283816, 16.887376785278317 ], [ 0, 0, 9.954073905944822 ], [ 4.245764255523682, 4.902586460113526, 11.687399864196777 ], [ 2.122882127761841, 3.6769397258758545, 15.154051780700684 ], [ 6.330265045166015, 6.219175815582276, 18.73376655578613 ], [ 6.368646144866943, 6.128232955932617, 13.420725822448729 ], [ 4.245764255523682, 4.902586460113526, 16.887376785278317 ], [ 2.122882127761841, 3.6769397258758545, 9.954073905944822 ], [ 6.368646621704102, 1.2256466150283816, 11.687399864196777 ], [ 4.245764255523682, 0, 15.154051780700684 ], [ 8.555238723754883, 2.3729238510131836, 18.733623504638672 ], [ 8.491528511047363, 2.4512929916381836, 13.420725822448729 ], [ 6.368646621704102, 1.2256466150283816, 16.887376785278317 ], [ 4.245764255523682, 0, 9.954073905944822 ], [ 8.491528511047363, 4.902586460113526, 11.687399864196777 ], [ 6.368646144866943, 3.6769397258758545, 15.154051780700684 ], [ 10.443222999572754, 6.031984806060792, 18.74817657470703 ], [ 10.614410400390625, 6.128232955932617, 13.420725822448729 ], [ 8.491528511047363, 4.902586460113526, 16.887376785278317 ], [ 6.368646144866943, 3.6769397258758545, 9.954073905944822 ], [ 1.7204732894897459, 0.9882358312606813, 21.43498992919922 ], [ 2.7990002632141113, 1.6147733926773074, 21.456666946411133 ], [ 3.6393082141876216, 2.102810621261597, 22.222145080566403 ] ], "chemical_formula_anonymous": "AB2C12D12E24", "chemical_formula_descriptive": "Ir12Ni12Zn24N2O1", "chemical_formula_reduced": "Ir12N2Ni12OZn24", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "N", "Ni", "O", "Zn" ], "elements_ratios": [ 0.23529411764705882, 0.0392156862745098, 0.23529411764705882, 0.0196078431372549, 0.47058823529411764 ], "immutable_id": "oc20-896181", "lattice_vectors": [ [ 8.491528511047363, 0, 0 ], [ 4.245764255523682, 7.353879451751709, 0 ], [ 0, 0, 31.199867248535156 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 51, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "N", "N", "O" ], "system_name": "N2Ostar" } ]
[]
[]
[]
[]
[]
N2Ogas + star -> N2Ostar
[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 2.25, 1.3, 21.38 ], [ 3.16, 1.83, 20.54 ] ], "top": false }
oc20-is2re_all_val_id_data
-0.078058
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.2532894611358643, 2.6346943378448486, 23.91060066223145 ], [ 2.513612031936646, 1.8382868766784668, 24.967845916748047 ], [ 2.2880938053131104, 2.1532998085021973, 25.911407470703125 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N2H1", "chemical_formula_reduced": "HN2", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-65", "lattice_vectors": [ [ 9.53380298614502, 0, 5.5043439865112305 ], [ 6.355868816375732, 12.186724662780762, -3.669562578201294 ], [ 0, 0, 40.36518859863281 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H" ], "system_name": "HN2gas" } ]
[ -19.643 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0593115091323853, 1.426300048828125, 16.054336547851562 ], [ 5.296557426452638, 7.519662380218507, 16.054336547851562 ], [ 8.474492073059082, 10.760424613952637, 14.219554901123049 ], [ 4.237246036529541, 4.667062282562256, 14.219554901123047 ], [ 1.0593115091323853, 1.426300048828125, 19.723899841308594 ], [ 5.296557426452638, 7.519662380218507, 19.723899841308594 ], [ 8.474492073059082, 10.760424613952637, 17.889118194580078 ], [ 4.237246036529541, 4.667062282562256, 17.889118194580078 ], [ 1.2397669553756716, 1.5294744968414309, 23.683473587036133 ], [ 5.340594291687012, 7.513428211212159, 23.29422378540039 ], [ 8.406706809997559, 10.737543106079102, 21.63947105407715 ], [ 4.182404041290283, 4.6746296882629395, 21.660324096679688 ], [ 4.237246036529541, 1.426300048828125, 17.889118194580078 ], [ 8.474492073059082, 7.519662380218507, 17.889118194580078 ], [ 11.652425765991213, 10.760424613952637, 16.054336547851562 ], [ 7.415180206298828, 4.667062282562256, 16.054336547851562 ], [ 4.237246036529541, 1.426300048828125, 21.558679580688477 ], [ 8.474492073059082, 7.519662380218507, 21.55867958068848 ], [ 11.652425765991213, 10.760424613952637, 19.723899841308594 ], [ 7.415180206298828, 4.667062282562256, 19.723899841308594 ], [ 3.884991407394409, 1.426675081253052, 25.160421371459964 ], [ 8.544367790222168, 7.524554729461671, 25.130876541137695 ], [ 11.622573852539062, 10.826321601867678, 23.454988479614258 ], [ 7.339893817901612, 4.676018714904785, 23.49984359741211 ], [ 7.415180206298828, 1.426300048828125, 19.723899841308594 ], [ 11.652426719665527, 7.519662380218507, 19.723899841308594 ], [ 14.830360412597658, 10.760424613952637, 17.889118194580078 ], [ 10.593114852905275, 4.667062282562256, 17.889118194580078 ], [ 7.415180206298828, 1.426300048828125, 23.393461227416992 ], [ 11.652426719665527, 7.519662380218507, 23.393461227416992 ], [ 14.830360412597658, 10.760424613952637, 21.558679580688477 ], [ 10.593114852905275, 4.667062282562256, 21.558679580688477 ], [ 7.485141277313233, 1.253171682357788, 26.924774169921875 ], [ 11.717243194580078, 7.534642696380615, 26.9598331451416 ], [ 14.80041027069092, 10.830799102783203, 25.30729675292969 ], [ 10.543299674987793, 4.676126480102539, 25.340797424316406 ], [ 0, 0, 17.889118194580078 ], [ 3.177934408187866, 6.093362331390381, 16.054336547851562 ], [ 7.415180206298829, 9.140044212341309, 16.054336547851562 ], [ 2.1186230182647705, 3.0466811656951904, 14.219554901123049 ], [ 0.05339352414011956, 0.04529574140906334, 21.649982452392578 ], [ 3.177934408187866, 6.093362331390381, 19.723899841308597 ], [ 7.415180206298829, 9.140044212341309, 19.72389793395996 ], [ 2.1186230182647705, 3.0466811656951904, 17.889118194580078 ], [ -0.08130075037479402, -0.142367884516716, 25.37770652770996 ], [ 3.1588773727416997, 6.168103694915772, 23.39366912841797 ], [ 7.39387083053589, 9.135832786560059, 23.4046630859375 ], [ 2.134307622909546, 3.00871753692627, 21.564167022705078 ], [ 3.177934408187866, 0, 19.723899841308594 ], [ 6.355868816375732, 6.093362331390381, 17.889118194580078 ], [ 10.593114852905275, 9.140044212341309, 17.889118194580078 ], [ 5.296557426452637, 3.0466811656951904, 16.054336547851562 ], [ 3.156940698623657, -0.08054584264755249, 23.386806488037113 ], [ 6.355868816375732, 6.093362331390381, 21.558679580688477 ], [ 10.593114852905275, 9.140044212341309, 21.55867958068848 ], [ 5.296557426452637, 3.0466811656951904, 19.72389793395996 ], [ 3.13706636428833, -0.08298696577548981, 27.154430389404297 ], [ 6.353916645050049, 6.170018672943116, 25.24544334411621 ], [ 10.597923278808594, 9.151596069335938, 25.225866317749023 ], [ 5.240527153015138, 3.027011871337891, 23.477495193481445 ], [ 6.355868816375732, 0, 21.558679580688477 ], [ 9.53380298614502, 6.093362331390381, 19.723899841308594 ], [ 13.771049499511719, 9.140044212341309, 19.72389793395996 ], [ 8.474492073059082, 3.0466811656951904, 17.889118194580078 ], [ 6.263044357299805, 0.03687983378767967, 25.21902847290039 ], [ 9.53380298614502, 6.093362331390381, 23.393461227416992 ], [ 13.771049499511719, 9.140044212341309, 23.393461227416992 ], [ 8.474492073059082, 3.0466811656951904, 21.558679580688477 ], [ 6.3743314743042, 0.14151883125305179, 28.871660232543945 ], [ 9.536452293395998, 6.172483921051026, 27.077243804931644 ], [ 13.783846855163576, 9.146015167236328, 27.065847396850586 ], [ 8.417657852172852, 3.049911499023438, 25.32767677307129 ], [ 1.2734442949295046, 3.133045911788941, 24.645793914794922 ], [ 2.2121083736419678, 2.5573887825012207, 25.42401123046875 ], [ 1.8853684663772585, 2.4765961170196538, 26.411476135253906 ] ], "chemical_formula_anonymous": "AB2C36D36", "chemical_formula_descriptive": "Ti36As36N2H1", "chemical_formula_reduced": "As36HN2Ti36", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "H", "N", "Ti" ], "elements_ratios": [ 0.48, 0.013333333333333334, 0.02666666666666667, 0.48 ], "immutable_id": "oc20-1443266", "lattice_vectors": [ [ 9.53380298614502, 0, 5.5043439865112305 ], [ 6.355868816375732, 12.186724662780762, -3.669562578201294 ], [ 0, 0, 40.36518859863281 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 75, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "N", "N", "H" ], "system_name": "HN2star" } ]
[]
[]
[]
[]
[]
HN2gas + star -> HN2star
[ 1, 0, 2 ]
{ "shift": 0.05, "sites_coords": [ [ 2.25, 2.63, 23.91 ], [ 2.51, 1.84, 24.97 ] ], "top": true }
oc20-is2re_all_val_id_data
3.133778
[]
[]
[ { "cartesian_site_positions": [ [ 0, 7.22632884, 22.10560679 ], [ 0.00003237, 0.11399765, 24.9501936 ], [ 0, 3.61316436, 23.59783858 ], [ 1.95450853, 7.21974753, 27.27954723 ], [ 1.95459156, 0, 19.96964757 ], [ 1.95459156, 3.61316436, 18.47741613 ], [ 3.909183, 7.22632884, 22.10560679 ], [ 3.90918886, 0.11367832, 24.95006106 ], [ 3.909183, 3.61316436, 23.59783858 ], [ 5.86380552, 7.21980249, 27.27958587 ], [ 5.86377455, 0, 19.96964757 ], [ 5.86377455, 3.61316436, 18.47741613 ], [ 7.81836611, 7.22632884, 22.10560679 ], [ 7.81834043, 0.11393727, 24.95016641 ], [ 7.81836611, 3.61316436, 23.59783858 ], [ 9.77300622, 7.21976227, 27.27958046 ], [ 9.77295755, 0, 19.96964757 ], [ 9.77295755, 3.61316436, 18.47741613 ], [ 0, 6.32303766, 25.03887614 ], [ 0, 9.93620214, 23.54664434 ], [ 0.00062965, 2.94592462, 26.22621306 ], [ 1.95459156, 8.1296199, 24.29276024 ], [ 1.95459156, 0.90329106, 17.03637857 ], [ 1.95458206, 4.54910236, 25.89882852 ], [ 1.95456716, 9.91367799, 28.66200286 ], [ 1.95459156, 2.7098733, 21.41068513 ], [ 1.95459156, 6.32303766, 19.91845368 ], [ -0.0000129, 8.43803145, 29.43280074 ], [ 0, 0.90329106, 22.15680103 ], [ 0, 4.51645554, 20.66456923 ], [ 3.909183, 6.32303766, 25.03887614 ], [ 3.909183, 9.93620214, 23.54664434 ], [ 3.90936642, 2.94664577, 26.22633684 ], [ 5.86377455, 8.1296199, 24.29276024 ], [ 5.86377455, 0.90329106, 17.03637857 ], [ 5.86376095, 4.54909097, 25.89886957 ], [ 5.86374313, 9.91368764, 28.66201864 ], [ 5.86377455, 2.7098733, 21.41068513 ], [ 5.86377455, 6.32303766, 19.91845368 ], [ 3.90917854, 8.43821669, 29.43262602 ], [ 3.909183, 0.90329106, 22.15680103 ], [ 3.909183, 4.51645554, 20.66456923 ], [ 7.81836611, 6.32303766, 25.03887614 ], [ 7.81836611, 9.93620214, 23.54664434 ], [ 7.8176865, 2.94603377, 26.22619532 ], [ 9.77295755, 8.1296199, 24.29276024 ], [ 9.77295755, 0.90329106, 17.03637857 ], [ 9.7729416, 4.54935361, 25.89882122 ], [ 9.77299965, 9.91363767, 28.6620101 ], [ 9.77295755, 2.7098733, 21.41068513 ], [ 9.77295755, 6.32303766, 19.91845368 ], [ 7.81837608, 8.43808781, 29.4327705 ], [ 7.81836611, 0.90329106, 22.15680103 ], [ 7.81836611, 4.51645554, 20.66456923 ], [ 0, 8.58739544, 25.40117934 ], [ 0, 1.3610666, 18.14479767 ], [ 0.00001442, 5.09814209, 26.99161524 ], [ 1.95459156, 5.86526224, 23.93045669 ], [ 1.95459156, 9.4784266, 22.43822524 ], [ 1.95366356, 2.13434542, 25.63009993 ], [ 1.95459156, 8.58739544, 20.28075688 ], [ 1.95459156, 1.3610666, 23.26522013 ], [ 1.95459156, 4.97423096, 21.77298868 ], [ 0, 9.4784266, 27.5586477 ], [ 0, 2.25209776, 20.30226603 ], [ 0, 5.86526224, 18.81003423 ], [ 3.909183, 8.58739544, 25.40117934 ], [ 3.909183, 1.3610666, 18.14479767 ], [ 3.90916681, 5.09788909, 26.99149217 ], [ 5.86377455, 5.86526224, 23.93045669 ], [ 5.86377455, 9.4784266, 22.43822524 ], [ 5.86447199, 2.13441176, 25.63010612 ], [ 5.86377455, 8.58739544, 20.28075688 ], [ 5.86377455, 1.3610666, 23.26522013 ], [ 5.86377455, 4.97423096, 21.77298868 ], [ 3.909183, 9.4784266, 27.5586477 ], [ 3.909183, 2.25209776, 20.30226603 ], [ 3.909183, 5.86526224, 18.81003423 ], [ 7.81836611, 8.58739544, 25.40117934 ], [ 7.81836611, 1.3610666, 18.14479767 ], [ 7.81837632, 5.09807478, 26.9915352 ], [ 9.77295755, 5.86526224, 23.93045669 ], [ 9.77295755, 9.4784266, 22.43822524 ], [ 9.77305559, 2.13411021, 25.62998713 ], [ 9.77295755, 8.58739544, 20.28075688 ], [ 9.77295755, 1.3610666, 23.26522013 ], [ 9.77295755, 4.97423096, 21.77298868 ], [ 7.81836611, 9.4784266, 27.5586477 ], [ 7.81836611, 2.25209776, 20.30226603 ], [ 7.81836611, 5.86526224, 18.81003423 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "Ni36P36Y18", "chemical_formula_reduced": "Ni2P2Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "P", "Y" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-738699", "lattice_vectors": [ [ 11.72754911, 0, 0 ], [ 0, 10.8394932, 5.76415022 ], [ 0, 0, 40.96337964 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 90, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P" ], "system_name": "star" } ]
[ -534.5003326 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.533967971801758, 1.9824098348617554, 27.15300941467285 ], [ 9.822076797485352, 3.0553715229034424, 27.954662322998047 ], [ 8.669368743896484, 1.1437687873840332, 27.805734634399414 ], [ 10.689911842346191, 1.3082410097122192, 26.859426498413086 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "N1O3", "chemical_formula_reduced": "NO3", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-78", "lattice_vectors": [ [ 11.72754955291748, 0, 0 ], [ 0, 10.839492797851562, 5.764150142669678 ], [ 0, 0, 40.96337890625 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "O", "O", "O" ], "system_name": "NO3gas" } ]
[ -29.695 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 7.2263288497924805, 22.105606079101562 ], [ -0.004252292215824127, 0.08963339775800705, 25.2835693359375 ], [ 0, 3.6131644248962402, 23.59783935546875 ], [ 1.9428112506866453, 7.193622589111329, 27.270021438598633 ], [ 1.9545915126800537, 0, 19.969648361206055 ], [ 1.9545915126800537, 3.6131644248962402, 18.4774169921875 ], [ 3.9091830253601074, 7.2263288497924805, 22.105606079101562 ], [ 3.9077601432800293, 0.12870857119560242, 24.969011306762695 ], [ 3.9091830253601074, 3.6131644248962402, 23.59783935546875 ], [ 5.870117664337158, 7.207939624786377, 27.276086807250977 ], [ 5.86377477645874, 0, 19.969648361206055 ], [ 5.86377477645874, 3.6131644248962402, 18.4774169921875 ], [ 7.818366050720215, 7.2263288497924805, 22.105606079101562 ], [ 7.817286968231201, 0.06966986507177353, 25.12473487854004 ], [ 7.818366050720215, 3.6131644248962402, 23.59783935546875 ], [ 9.782776832580566, 7.183620929718018, 27.274465560913086 ], [ 9.772957801818848, 0, 19.969648361206055 ], [ 9.772957801818848, 3.6131644248962402, 18.4774169921875 ], [ 0, 6.323037624359131, 25.038875579833984 ], [ 0, 9.936202049255371, 23.54664421081543 ], [ -0.0004829404642805457, 2.719495296478271, 26.48905372619629 ], [ 1.9545915126800537, 8.129619598388672, 24.292760848999023 ], [ 1.9545915126800537, 0.9032910466194153, 17.036378860473633 ], [ 1.9357633590698242, 4.505655765533447, 25.87394905090332 ], [ 1.9590420722961428, 9.939010620117188, 28.661777496337887 ], [ 1.9545915126800537, 2.7098731994628906, 21.41068458557129 ], [ 1.9545915126800537, 6.323037624359131, 19.918453216552734 ], [ 0.012636551633477213, 8.37092399597168, 29.36236572265625 ], [ 0, 0.9032910466194153, 22.156801223754883 ], [ 0, 4.51645565032959, 20.664569854736328 ], [ 3.9091830253601074, 6.323037624359131, 25.038875579833984 ], [ 3.9091830253601074, 9.936202049255371, 23.54664421081543 ], [ 3.946126937866211, 2.9727060794830322, 26.237573623657227 ], [ 5.86377477645874, 8.129619598388672, 24.292760848999023 ], [ 5.86377477645874, 0.9032910466194153, 17.036378860473633 ], [ 5.904196739196777, 4.548124313354492, 25.875093460083008 ], [ 5.860907077789307, 9.924954414367676, 28.66812515258789 ], [ 5.86377477645874, 2.7098731994628906, 21.41068458557129 ], [ 5.86377477645874, 6.323037624359131, 19.918453216552734 ], [ 3.893004894256592, 8.431041717529297, 29.41825294494629 ], [ 3.9091830253601074, 0.9032910466194153, 22.156801223754883 ], [ 3.9091830253601074, 4.51645565032959, 20.664569854736328 ], [ 7.818366050720215, 6.323037624359131, 25.038875579833984 ], [ 7.818366050720215, 9.936202049255371, 23.54664421081543 ], [ 7.798727035522461, 2.8454062938690186, 26.504703521728512 ], [ 9.772957801818848, 8.129619598388672, 24.292760848999023 ], [ 9.772957801818848, 0.9032910466194153, 17.036378860473633 ], [ 9.762818336486816, 4.491903781890869, 25.84905242919922 ], [ 9.771894454956055, 9.943798065185547, 28.66315460205078 ], [ 9.772957801818848, 2.7098731994628906, 21.41068458557129 ], [ 9.772957801818848, 6.323037624359131, 19.918453216552734 ], [ 7.826640605926513, 8.402444839477539, 29.389835357666016 ], [ 7.818366050720215, 0.9032910466194153, 22.156801223754883 ], [ 7.818366050720215, 4.51645565032959, 20.664569854736328 ], [ 0, 8.587395668029785, 25.401180267333984 ], [ 0, 1.3610665798187256, 18.144798278808594 ], [ 11.71457290649414, 5.011651039123535, 26.928586959838867 ], [ 1.9545915126800537, 5.865262031555176, 23.930456161499023 ], [ 1.9545915126800537, 9.478426933288574, 22.43822479248047 ], [ 2.0137438774108887, 2.2324459552764893, 25.482351303100586 ], [ 1.9545915126800537, 8.587395668029785, 20.2807559967041 ], [ 1.9545915126800537, 1.3610665798187256, 23.265220642089844 ], [ 1.9545915126800537, 4.974230766296387, 21.77298927307129 ], [ 0, 9.478426933288574, 27.55864715576172 ], [ 0, 2.2520978450775146, 20.302265167236328 ], [ 0, 5.865262031555176, 18.810033798217773 ], [ 3.9091830253601074, 8.587395668029785, 25.401180267333984 ], [ 3.9091830253601074, 1.3610665798187256, 18.144798278808594 ], [ 3.908579111099243, 5.096152305603027, 26.970060348510746 ], [ 5.86377477645874, 5.865262031555176, 23.930456161499023 ], [ 5.86377477645874, 9.478426933288574, 22.43822479248047 ], [ 5.868640422821045, 2.2113232612609863, 25.494285583496094 ], [ 5.86377477645874, 8.587395668029785, 20.2807559967041 ], [ 5.86377477645874, 1.3610665798187256, 23.265220642089844 ], [ 5.86377477645874, 4.974230766296387, 21.77298927307129 ], [ 3.9091830253601074, 9.478426933288574, 27.55864715576172 ], [ 3.9091830253601074, 2.2520978450775146, 20.302265167236328 ], [ 3.9091830253601074, 5.865262031555176, 18.810033798217773 ], [ 7.818366050720215, 8.587395668029785, 25.401180267333984 ], [ 7.818366050720215, 1.3610665798187256, 18.144798278808594 ], [ 7.838683128356933, 5.080236434936523, 26.98403549194336 ], [ 9.772957801818848, 5.865262031555176, 23.930456161499023 ], [ 9.772957801818848, 9.478426933288574, 22.43822479248047 ], [ 9.718514442443848, 2.2613208293914795, 25.407167434692386 ], [ 9.772957801818848, 8.587395668029785, 20.2807559967041 ], [ 9.772957801818848, 1.3610665798187256, 23.265220642089844 ], [ 9.772957801818848, 4.974230766296387, 21.77298927307129 ], [ 7.818366050720215, 9.478426933288574, 27.55864715576172 ], [ 7.818366050720215, 2.2520978450775146, 20.302265167236328 ], [ 7.818366050720215, 5.865262031555176, 18.810033798217773 ], [ 7.8246331214904785, 1.3983197212219238, 27.88266944885254 ], [ 7.847794055938721, 1.478670597076416, 29.10502815246582 ], [ 7.7927350997924805, 0.13632440567016602, 27.360637664794922 ], [ 0.007358333561569452, 0.8828778862953186, 27.11471176147461 ] ], "chemical_formula_anonymous": "AB3C18D36E36", "chemical_formula_descriptive": "Y18Ni36P36N1O3", "chemical_formula_reduced": "NNi36O3P36Y18", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Ni", "O", "P", "Y" ], "elements_ratios": [ 0.010638297872340425, 0.3829787234042553, 0.031914893617021274, 0.3829787234042553, 0.19148936170212766 ], "immutable_id": "oc20-738699", "lattice_vectors": [ [ 11.72754955291748, 0, 0 ], [ 0, 10.839492797851562, 5.764150142669678 ], [ 0, 0, 40.96337890625 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 94, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "N", "O", "O", "O" ], "system_name": "NO3star" } ]
[]
[]
[]
[]
[]
NO3gas + star -> NO3star
[ 1, 0, 2 ]
{ "shift": 0.041, "sites_coords": [ [ 9.53, 1.98, 27.15 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.965279
[]
[]
[ { "cartesian_site_positions": [ [ 7.83074617, 7.67186863, 20.73896692 ], [ 7.78040963, 1.55033112, 24.70458109 ], [ 0.43257983, 0.73198764, 17.00803351 ], [ 0.47022424, 6.69154973, 26.13661676 ], [ 3.69908317, 4.48284552, 21.03063816 ], [ 3.67349487, 10.58751509, 29.86500137 ], [ 4.56424283, 11.42272651, 24.76157157 ], [ 4.56424283, 5.34536944, 15.75522524 ], [ 0.43257983, 4.48284552, 21.03063816 ], [ 0.45816763, 10.58751472, 29.86500201 ], [ 7.83074617, 11.42272651, 24.76157157 ], [ 7.83074617, 5.34536944, 15.75522524 ], [ 4.56424283, 7.67186863, 20.73896692 ], [ 4.61457979, 1.55033172, 24.70458094 ], [ 3.69908317, 0.73198764, 17.00803351 ], [ 3.66143753, 6.69154997, 26.13661725 ], [ 6.1974945, 0.34636146, 14.57121414 ], [ 6.1974945, 6.42371854, 23.57756007 ], [ 2.0658315, 9.78727484, 22.00855505 ], [ 2.06583191, 3.70771132, 26.07247895 ], [ 2.0658315, 11.80835269, 27.19839093 ], [ 2.0658315, 5.73099561, 18.192045 ], [ 6.1974945, 2.36743931, 19.76105002 ], [ 6.19749557, 8.63746696, 28.69991233 ], [ 6.1974945, 9.32377025, 18.74683453 ], [ 6.1974945, 3.24641318, 22.84775063 ], [ 2.0658315, 9.27493127, 25.22808876 ], [ 2.0658315, 3.1975742, 16.22174244 ], [ 2.0658315, 2.8309439, 23.02277055 ], [ 2.0658315, 8.90830097, 18.92185444 ], [ 6.1974945, 2.87978288, 16.54151631 ], [ 6.1974945, 8.95713995, 25.54786264 ], [ 6.1974945, 9.9875037, 22.08952082 ], [ 6.19749433, 4.09513153, 25.94362777 ], [ 2.0658315, 0.34621609, 14.35523482 ], [ 2.0658315, 6.42357317, 23.36158115 ], [ 2.0658315, 2.16721045, 19.68008426 ], [ 2.06583059, 8.23358623, 28.53987406 ], [ 6.1974945, 11.80849806, 27.41437025 ], [ 6.1974945, 5.73114098, 18.40802393 ], [ 6.1974945, 0.39844624, 17.93487669 ], [ 6.19749657, 6.53815347, 26.94557107 ], [ 2.0658315, 6.6875535, 20.70139524 ], [ 2.06583142, 0.71990938, 25.11997233 ], [ 2.0658315, 11.75626791, 23.83472838 ], [ 2.0658315, 5.54925334, 28.014533 ], [ 6.1974945, 5.46716065, 21.06820983 ], [ 6.19749433, 11.40814839, 30.17729147 ], [ 4.21414694, 8.46018814, 23.57169681 ], [ 4.21414694, 2.38283107, 14.56535048 ], [ 4.04917906, 10.55486667, 20.12227694 ], [ 4.04917906, 4.4775096, 24.22319305 ], [ 0.08248394, 3.69452601, 18.19790826 ], [ 0.08248394, 9.77188308, 27.20425459 ], [ 8.18084206, 1.59984748, 21.64732813 ], [ 8.18084206, 7.67720455, 17.54641202 ], [ 4.04917906, 3.69452601, 18.19790826 ], [ 4.04917906, 9.77188308, 27.20425459 ], [ 4.21414694, 1.59984748, 21.64732813 ], [ 4.21414694, 7.67720455, 17.54641202 ], [ 8.18084206, 8.46018814, 23.57169681 ], [ 8.18084206, 2.38283107, 14.56535048 ], [ 0.08248394, 10.55486667, 20.12227694 ], [ 0.08248394, 4.4775096, 24.22319305 ] ], "chemical_formula_anonymous": "A3B5", "chemical_formula_descriptive": "As24Sc40", "chemical_formula_reduced": "As3Sc5", "dimension_types": [ 1, 1, 0 ], "elements": [ "As", "Sc" ], "elements_ratios": [ 0.375, 0.625 ], "immutable_id": "oc20-476420", "lattice_vectors": [ [ 8.263326, 0, 0 ], [ 0, 12.15471415, 4.90543022 ], [ 0, 0, 39.32178651 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As" ], "system_name": "star" } ]
[ -394.86012135 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.065831422805786, 9.0863037109375, 30.89121627807617 ], [ 2.065831422805786, 8.396089553833006, 32.07464599609375 ], [ 2.065831422805786, 7.882207393646239, 32.95573806762695 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "O1N1H1", "chemical_formula_reduced": "HNO", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-62", "lattice_vectors": [ [ 8.263325691223145, 0, 0 ], [ 0, 12.154714584350586, 4.905430316925049 ], [ 0, 0, 39.32178497314453 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "N", "H" ], "system_name": "HNOgas" } ]
[ -18.764 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.830746173858643, 7.671868801116943, 20.73896598815918 ], [ 7.768411636352539, 1.520897626876831, 24.714159011840817 ], [ 0.4325798153877258, 0.7319876551628112, 17.008033752441406 ], [ 0.45922261476516724, 6.692007064819336, 26.114891052246094 ], [ 3.699083089828491, 4.482845306396484, 21.030637741088867 ], [ 3.609574794769287, 10.540424346923828, 29.96894264221191 ], [ 4.564242839813232, 11.42272663116455, 24.761571884155273 ], [ 4.564242839813232, 5.345369338989258, 15.75522518157959 ], [ 0.4325798153877258, 4.482845306396484, 21.030637741088867 ], [ 0.5220885872840881, 10.540424346923828, 29.96894073486328 ], [ 7.830746173858643, 11.42272663116455, 24.761571884155273 ], [ 7.830746173858643, 5.345369338989258, 15.75522518157959 ], [ 4.564242839813232, 7.671868801116943, 20.73896598815918 ], [ 4.6265764236450195, 1.5208978652954102, 24.714159011840817 ], [ 3.699083089828491, 0.7319876551628112, 17.008033752441406 ], [ 3.6724402904510494, 6.692006587982177, 26.114889144897457 ], [ 6.1974945068359375, 0.3463614583015442, 14.571213722229002 ], [ 6.1974945068359375, 6.423718452453612, 23.577560424804688 ], [ 2.065831422805786, 9.787275314331055, 22.008554458618164 ], [ 2.0658318996429443, 3.7130978107452393, 26.058605194091797 ], [ 2.065831422805786, 11.80835247039795, 27.19839096069336 ], [ 2.065831422805786, 5.7309956550598145, 18.192045211791992 ], [ 6.1974945068359375, 2.3674392700195312, 19.761049270629883 ], [ 6.1974945068359375, 8.6668119430542, 28.64404296875 ], [ 6.1974945068359375, 9.323770523071289, 18.74683380126953 ], [ 6.1974945068359375, 3.2464132308959965, 22.847749710083004 ], [ 2.065831422805786, 9.274930953979492, 25.22808837890625 ], [ 2.065831422805786, 3.1975741386413574, 16.221742630004883 ], [ 2.065831422805786, 2.8309438228607178, 23.022769927978516 ], [ 2.065831422805786, 8.90830135345459, 18.92185401916504 ], [ 6.1974945068359375, 2.8797829151153564, 16.54151725769043 ], [ 6.1974945068359375, 8.95713996887207, 25.547863006591797 ], [ 6.1974945068359375, 9.987504005432129, 22.089521408081055 ], [ 6.19749355316162, 4.085093021392822, 25.94366455078125 ], [ 2.065831422805786, 0.346216082572937, 14.35523509979248 ], [ 2.065831422805786, 6.423573017120361, 23.36158180236816 ], [ 2.065831422805786, 2.167210340499878, 19.680084228515625 ], [ 2.065831422805786, 8.199553489685059, 28.475442886352536 ], [ 6.1974945068359375, 11.80849838256836, 27.41436958312988 ], [ 6.1974945068359375, 5.731141090393066, 18.408023834228516 ], [ 6.1974945068359375, 0.39844623208045954, 17.934877395629883 ], [ 6.1974945068359375, 6.527739524841308, 26.94646835327148 ], [ 2.065831422805786, 6.687553405761718, 20.70139503479004 ], [ 2.065831422805786, 0.7690292596817017, 25.023679733276367 ], [ 2.065831422805786, 11.756267547607422, 23.834728240966797 ], [ 2.0658318996429443, 5.5526018142700195, 28.000202178955075 ], [ 6.1974945068359375, 5.467160701751709, 21.06821060180664 ], [ 6.1974945068359375, 11.236424446105957, 30.166576385498047 ], [ 4.214147090911865, 8.460187911987305, 23.571697235107422 ], [ 4.214147090911865, 2.3828310966491695, 14.565350532531738 ], [ 4.0491790771484375, 10.554866790771484, 20.122276306152344 ], [ 4.0491790771484375, 4.477509498596191, 24.22319221496582 ], [ 0.08248393982648848, 3.6945259571075435, 18.197908401489258 ], [ 0.08248393982648848, 9.771883010864258, 27.20425415039062 ], [ 8.180842399597168, 1.599847435951233, 21.6473274230957 ], [ 8.180842399597168, 7.677204608917236, 17.546411514282227 ], [ 4.0491790771484375, 3.6945259571075435, 18.197908401489258 ], [ 4.0491790771484375, 9.771883010864258, 27.20425415039062 ], [ 4.214147090911865, 1.599847435951233, 21.6473274230957 ], [ 4.214147090911865, 7.677204608917236, 17.546411514282227 ], [ 8.180842399597168, 8.460187911987305, 23.571697235107422 ], [ 8.180842399597168, 2.3828310966491695, 14.565350532531738 ], [ 0.08248393982648848, 10.554866790771484, 20.122276306152344 ], [ 0.08248393982648848, 4.477509498596191, 24.22319221496582 ], [ 2.065831184387207, 8.907655715942383, 30.372318267822262 ], [ 2.065830707550049, 9.969817161560059, 31.405778884887695 ], [ 2.0658316612243652, 9.469602584838867, 32.30908203125 ] ], "chemical_formula_anonymous": "ABCD24E40", "chemical_formula_descriptive": "Sc40As24O1N1H1", "chemical_formula_reduced": "As24HNOSc40", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "H", "N", "O", "Sc" ], "elements_ratios": [ 0.3582089552238806, 0.014925373134328358, 0.014925373134328358, 0.014925373134328358, 0.5970149253731343 ], "immutable_id": "oc20-1593514", "lattice_vectors": [ [ 8.263325691223145, 0, 0 ], [ 0, 12.154714584350586, 4.905430316925049 ], [ 0, 0, 39.32178497314453 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 67, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "O", "N", "H" ], "system_name": "HNOstar" } ]
[]
[]
[]
[]
[]
HNOgas + star -> HNOstar
[ 1, 0, 1 ]
{ "shift": 0.096, "sites_coords": [ [ 2.07, 9.09, 30.89 ] ], "top": true }
oc20-is2re_all_val_id_data
1.86095
[]
[]
[ { "cartesian_site_positions": [ [ 2.24514874, 11.18827398, 18.12599462 ], [ 1.43329654, 18.23912076, 15.60952128 ], [ 2.49333067, 3.17823388, 21.58709162 ], [ 0.94600441, 8.4577517, 19.46380914 ], [ 2.24514874, 11.18827398, 14.23728289 ], [ 1.12257437, 0.009859, 20.07035031 ], [ 2.24514874, 3.24420943, 18.12599454 ], [ 1.12257437, 7.95392355, 16.18163866 ], [ 2.24514874, 11.18827398, 10.34857117 ], [ 1.12257437, 0.009859, 16.18163858 ], [ 2.24514874, 3.24420943, 14.23728281 ], [ 1.12257437, 7.95392355, 12.29292693 ], [ 5.61287195, 11.18827398, 20.07035052 ], [ 4.66747565, 18.00565294, 17.48011058 ], [ 5.85828804, 3.12541342, 23.52961346 ], [ 4.392538, 8.66580409, 21.32081337 ], [ 5.61287195, 11.18827398, 16.18163879 ], [ 4.49029748, 0.009859, 22.01470615 ], [ 5.61287195, 3.24420943, 20.07035044 ], [ 4.49029748, 7.95392355, 18.1259945 ], [ 5.61287195, 11.18827398, 12.29292707 ], [ 4.49029748, 0.009859, 18.12599442 ], [ 5.61287195, 3.24420943, 16.18163872 ], [ 4.49029748, 7.95392355, 14.23728278 ], [ 8.98059506, 11.18827398, 22.01470636 ], [ 8.31298005, 18.01855543, 19.59194392 ], [ 9.2311081, 3.12632436, 25.47704968 ], [ 7.66504955, 8.41914905, 23.3757936 ], [ 8.98059506, 11.18827398, 18.12599464 ], [ 7.85802069, 0.009859, 23.95906205 ], [ 8.98059506, 3.24420943, 22.01470629 ], [ 7.85802069, 7.95392355, 20.0703504 ], [ 8.98059506, 11.18827398, 14.23728291 ], [ 7.85802069, 0.009859, 20.07035033 ], [ 8.98059506, 3.24420943, 18.12599456 ], [ 7.85802069, 7.95392355, 16.18163868 ], [ 0, 14.99020411, 14.23728262 ], [ 0, 14.99020411, 10.34857089 ], [ 0, 14.99020411, 6.45985917 ], [ 3.36772311, 14.99020411, 16.18163846 ], [ 3.36772311, 14.99020411, 12.29292674 ], [ 3.36772311, 14.99020411, 8.40421501 ], [ 6.73544632, 14.99020411, 18.12599437 ], [ 6.73544632, 14.99020411, 14.23728264 ], [ 6.73544632, 14.99020411, 10.34857091 ], [ 1.40068159, 13.51380176, 17.70266009 ], [ 0.96654203, 16.39073752, 16.47140815 ], [ 2.25440567, 0.88651945, 21.99815762 ], [ 1.67361335, 11.17688929, 20.41498606 ], [ 2.05121941, 9.35914577, 21.35662429 ], [ 1.12257437, 3.99304635, 20.07035023 ], [ 2.24514874, 13.5594765, 14.23728274 ], [ 1.12257437, 16.42093171, 12.29292701 ], [ 2.24514874, 0.80192539, 18.1259947 ], [ 1.12257437, 10.39620759, 16.1816385 ], [ 2.24514874, 7.20508663, 18.1259947 ], [ 1.12257437, 3.99304635, 16.1816385 ], [ 2.24514874, 13.5594765, 10.34857101 ], [ 1.12257437, 16.42093171, 8.40421528 ], [ 2.24514874, 0.80192539, 14.23728297 ], [ 1.12257437, 10.39620759, 12.29292678 ], [ 2.24514874, 7.20508663, 14.23728297 ], [ 1.12257437, 3.99304635, 12.29292678 ], [ 5.63551406, 13.52885989, 20.03887784 ], [ 4.25035882, 16.1426847, 18.42736354 ], [ 5.56446413, 0.80348151, 24.04221533 ], [ 5.13276681, 10.84420223, 22.4830455 ], [ 5.3901986, 8.98194753, 23.47454181 ], [ 4.49029748, 3.99304635, 22.01470607 ], [ 5.61287195, 13.5594765, 16.18163864 ], [ 4.49029748, 16.42093171, 14.23728285 ], [ 5.61287195, 0.80192539, 20.0703506 ], [ 4.49029748, 10.39620759, 18.12599435 ], [ 5.61287195, 7.20508663, 20.0703506 ], [ 4.49029748, 3.99304635, 18.12599435 ], [ 5.61287195, 13.5594765, 12.29292691 ], [ 4.49029748, 16.42093171, 10.34857113 ], [ 5.61287195, 0.80192539, 16.18163887 ], [ 4.49029748, 10.39620759, 14.23728262 ], [ 5.61287195, 7.20508663, 16.18163887 ], [ 4.49029748, 3.99304635, 14.23728262 ], [ 9.69170836, 13.52131242, 22.46105952 ], [ 7.71060555, 16.15357523, 20.42161451 ], [ 8.93439418, 0.80688711, 25.98336539 ], [ 8.4942399, 10.9311621, 24.4297497 ], [ 8.75071896, 9.08037398, 25.38312594 ], [ 7.85802069, 3.99304635, 23.95906197 ], [ 8.98059506, 13.5594765, 18.12599448 ], [ 7.85802069, 16.42093171, 16.18163876 ], [ 8.98059506, 0.80192539, 22.01470644 ], [ 7.85802069, 10.39620759, 20.07035025 ], [ 8.98059506, 7.20508663, 22.01470644 ], [ 7.85802069, 3.99304635, 20.07035025 ], [ 8.98059506, 13.5594765, 14.23728276 ], [ 7.85802069, 16.42093171, 12.29292703 ], [ 8.98059506, 0.80192539, 18.12599472 ], [ 7.85802069, 10.39620759, 16.18163852 ], [ 8.98059506, 7.20508663, 18.12599472 ], [ 7.85802069, 3.99304635, 16.18163852 ] ], "chemical_formula_anonymous": "AB4C6", "chemical_formula_descriptive": "In9S54Zn36", "chemical_formula_reduced": "InS6Zn4", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "S", "Zn" ], "elements_ratios": [ 0.09090909090909091, 0.5454545454545454, 0.36363636363636365 ], "immutable_id": "oc20-503972", "lattice_vectors": [ [ 10.10316943, 0, 5.83306759 ], [ 0, 18.78227523, -7.77742345 ], [ 0, 0, 38.88711726 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 99, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "In", "In", "In", "In", "In", "In", "In", "In", "In", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ], "system_name": "star" } ]
[ -289.79992787 ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.847983360290527, 2.0230674743652344, 25.708498001098633 ], [ 6.162983417510987, 2.0230674743652344, 26.894952774047855 ], [ 5.6529836654663095, 2.0230674743652344, 27.77829933166504 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "O1N1H1", "chemical_formula_reduced": "HNO", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-62", "lattice_vectors": [ [ 10.103169441223145, 0, 5.833067417144775 ], [ 0, 18.782276153564453, -7.77742338180542 ], [ 0, 0, 38.887115478515625 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "N", "H" ], "system_name": "HNOgas" } ]
[ -18.764 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.2451486587524414, 11.18827438354492, 18.125993728637695 ], [ 1.3142220973968506, 17.997751235961914, 15.509183883666992 ], [ 2.477505683898926, 3.156686782836914, 21.604633331298828 ], [ 1.6535856723785403, 7.851409435272217, 20.17263031005859 ], [ 2.2451486587524414, 11.18827438354492, 14.237282752990723 ], [ 1.1225743293762207, 0.009859004057943821, 20.070350646972656 ], [ 2.2451486587524414, 3.24420952796936, 18.125993728637695 ], [ 1.1225743293762207, 7.95392370223999, 16.181638717651367 ], [ 2.2451486587524414, 11.18827438354492, 10.348570823669434 ], [ 1.1225743293762207, 0.009859004057943821, 16.181638717651367 ], [ 2.2451486587524414, 3.24420952796936, 14.237282752990723 ], [ 1.1225743293762207, 7.95392370223999, 12.292926788330078 ], [ 5.612872123718262, 11.18827438354492, 20.07035064697266 ], [ 5.046026706695557, 18.265573501586914, 18.080883026123047 ], [ 5.875044822692872, 3.019700288772583, 23.534317016601562 ], [ 4.193375587463379, 7.618072986602783, 21.7620849609375 ], [ 5.612872123718262, 11.18827438354492, 16.181638717651367 ], [ 4.490297317504883, 0.009859004057943821, 22.014705657958984 ], [ 5.612872123718262, 3.24420952796936, 20.070350646972656 ], [ 4.490297317504883, 7.95392370223999, 18.125993728637695 ], [ 5.612872123718262, 11.18827438354492, 12.292926788330078 ], [ 4.490297317504883, 0.009859004057943821, 18.125993728637695 ], [ 5.612872123718262, 3.24420952796936, 16.181638717651367 ], [ 4.490297317504883, 7.95392370223999, 14.23728275299072 ], [ 8.980594635009766, 11.18827438354492, 22.01470565795898 ], [ 7.642041683197022, 18.44554901123047, 19.557235717773438 ], [ 9.232473373413088, 3.059545993804931, 25.449033737182617 ], [ 7.598866939544679, 8.608988761901855, 23.051002502441406 ], [ 8.980594635009766, 11.18827438354492, 18.125993728637695 ], [ 7.858020782470704, 0.009859004057943821, 23.959062576293945 ], [ 8.980594635009766, 3.24420952796936, 22.014705657958984 ], [ 7.858020782470704, 7.95392370223999, 20.070350646972656 ], [ 8.980594635009766, 11.18827438354492, 14.237282752990723 ], [ 7.858020782470704, 0.009859004057943821, 20.070350646972656 ], [ 8.980594635009766, 3.24420952796936, 18.125993728637695 ], [ 7.858020782470704, 7.95392370223999, 16.181638717651367 ], [ 0, 14.990203857421875, 14.237282752990723 ], [ 0, 14.990203857421875, 10.348570823669434 ], [ 0, 14.990203857421875, 6.459859371185303 ], [ 3.3677232265472417, 14.990203857421875, 16.181638717651367 ], [ 3.3677232265472417, 14.990203857421875, 12.292926788330078 ], [ 3.3677232265472417, 14.990203857421875, 8.404214859008787 ], [ 6.735446453094483, 14.990203857421875, 18.12599372863769 ], [ 6.735446453094483, 14.990203857421875, 14.237282752990723 ], [ 6.735446453094483, 14.990203857421875, 10.348570823669432 ], [ 2.2344851493835454, 13.517469406127928, 18.08778190612793 ], [ 0.8843187093734741, 16.138526916503906, 16.4702091217041 ], [ 2.2053213119506836, 0.8056269884109497, 22.080184936523438 ], [ 1.038211226463318, 10.349528312683105, 20.035057067871094 ], [ 2.0328729152679443, 7.434468746185302, 22.29376983642578 ], [ 1.1225743293762207, 3.9930462837219234, 20.070350646972656 ], [ 2.2451486587524414, 13.55947685241699, 14.237282752990723 ], [ 1.1225743293762207, 16.420930862426758, 12.292926788330078 ], [ 2.2451486587524414, 0.8019254207611084, 18.125995635986328 ], [ 1.1225743293762207, 10.39620780944824, 16.181638717651364 ], [ 2.2451486587524414, 7.205086708068848, 18.125995635986325 ], [ 1.1225743293762207, 3.9930462837219234, 16.181638717651367 ], [ 2.2451486587524414, 13.55947685241699, 10.348570823669434 ], [ 1.1225743293762207, 16.420930862426758, 8.404214859008789 ], [ 2.2451486587524414, 0.8019254207611084, 14.237282752990723 ], [ 1.1225743293762207, 10.39620780944824, 12.292926788330078 ], [ 2.2451486587524414, 7.205086708068848, 14.237282752990723 ], [ 1.1225743293762207, 3.9930462837219234, 12.292926788330078 ], [ 6.314813137054443, 13.487442016601562, 20.61832618713379 ], [ 4.38269567489624, 16.17083740234375, 18.39350700378418 ], [ 5.552588939666749, 0.7350078821182251, 24.012474060058594 ], [ 4.735514163970947, 10.8121919631958, 22.295909881591797 ], [ 5.306092262268067, 9.11715316772461, 23.322956085205078 ], [ 4.490297317504883, 3.9930462837219234, 22.014705657958988 ], [ 5.612872123718262, 13.55947685241699, 16.181638717651367 ], [ 4.490297317504883, 16.420930862426758, 14.23728275299072 ], [ 5.612872123718262, 0.8019254207611084, 20.070350646972656 ], [ 4.490297317504883, 10.39620780944824, 18.125993728637695 ], [ 5.612872123718262, 7.205086708068848, 20.070350646972656 ], [ 4.490297317504883, 3.9930462837219234, 18.125993728637695 ], [ 5.612872123718262, 13.55947685241699, 12.292926788330078 ], [ 4.490297317504883, 16.420930862426758, 10.348570823669432 ], [ 5.612872123718262, 0.8019254207611084, 16.181638717651367 ], [ 4.490297317504883, 10.39620780944824, 14.237282752990723 ], [ 5.612872123718262, 7.205086708068848, 16.181638717651367 ], [ 4.490297317504883, 3.9930462837219234, 14.23728275299072 ], [ 8.116585731506348, 13.481214523315428, 21.66993522644043 ], [ 7.8135085105896, 16.372535705566406, 20.229221343994137 ], [ 8.991676330566406, 0.7970601916313171, 25.92847442626953 ], [ 8.014527320861816, 10.730382919311523, 24.204088211059574 ], [ 9.214694023132324, 10.956948280334473, 25.86571311950684 ], [ 7.858020782470704, 3.9930462837219234, 23.959062576293945 ], [ 8.980594635009766, 13.55947685241699, 18.125993728637695 ], [ 7.858020782470704, 16.420930862426758, 16.181638717651367 ], [ 8.980594635009766, 0.8019254207611084, 22.014705657958984 ], [ 7.858020782470704, 10.39620780944824, 20.070350646972656 ], [ 8.980594635009766, 7.205086708068848, 22.014705657958984 ], [ 7.858020782470704, 3.9930462837219234, 20.070350646972656 ], [ 8.980594635009766, 13.55947685241699, 14.237282752990723 ], [ 7.858020782470704, 16.420930862426758, 12.292926788330078 ], [ 8.980594635009766, 0.8019254207611084, 18.125995635986328 ], [ 7.858020782470704, 10.39620780944824, 16.181638717651367 ], [ 8.980594635009766, 7.205086708068848, 18.125995635986328 ], [ 7.858020782470704, 3.9930462837219234, 16.181638717651367 ], [ 5.656879901885986, 1.8261593580245972, 27.537975311279297 ], [ 5.742004871368408, 0.5115384459495544, 27.574954986572266 ], [ 5.267416000366211, 0.12403232604265212, 28.424551010131832 ] ], "chemical_formula_anonymous": "ABCD9E36F54", "chemical_formula_descriptive": "Zn36In9S54O1N1H1", "chemical_formula_reduced": "HIn9NOS54Zn36", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "In", "N", "O", "S", "Zn" ], "elements_ratios": [ 0.00980392156862745, 0.08823529411764706, 0.00980392156862745, 0.00980392156862745, 0.5294117647058824, 0.35294117647058826 ], "immutable_id": "oc20-2253954", "lattice_vectors": [ [ 10.103169441223145, 0, 5.833067417144775 ], [ 0, 18.782276153564453, -7.77742338180542 ], [ 0, 0, 38.887115478515625 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 102, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "In", "In", "In", "In", "In", "In", "In", "In", "In", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "N", "H" ], "system_name": "HNOstar" } ]
[]
[]
[]
[]
[]
HNOgas + star -> HNOstar
[ 1, 0, 2 ]
{ "shift": 0.081, "sites_coords": [ [ 6.85, 2.02, 25.71 ] ], "top": false }
oc20-is2re_all_val_id_data
-3.003707
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.4048948287963867, 4.616943359375, 21.16201400756836 ], [ 3.4766552448272705, 5.683230876922608, 21.21475219726563 ], [ 2.725011110305786, 4.267734050750732, 21.91082000732422 ], [ 4.370104789733887, 4.1858625411987305, 21.327659606933597 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "C1H3", "chemical_formula_reduced": "CH3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-12", "lattice_vectors": [ [ 14.065484046936035, 0, 0 ], [ 0, 8.579864501953125, -0.7583600878715515 ], [ 0, 0, 32.6094856262207 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "H" ], "system_name": "CH3gas" } ]
[ -17.713 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -0.023815115913748745, 3.3432173728942876, 19.672630310058594 ], [ 3.516371011734009, 2.795602321624756, 13.584771156311035 ], [ 0, 0.11439447849988937, 15.859851837158203 ], [ 3.463552474975586, 6.014531135559082, 17.359289169311523 ], [ 0, 4.404326915740967, 15.480671882629395 ], [ 3.566981554031372, 1.7832248210906985, 17.796796798706055 ], [ 0.03791351243853569, 7.619291305541992, 19.30025863647461 ], [ 3.516371011734009, 7.085534572601318, 13.205591201782228 ], [ 7.012099742889404, 3.391198873519898, 19.641176223754883 ], [ 10.549113273620607, 2.795602321624756, 13.584771156311035 ], [ 7.032742023468018, 0.11439447849988937, 15.859851837158203 ], [ 10.498044013977053, 6.03086519241333, 17.381824493408203 ], [ 7.032742023468018, 4.404326915740967, 15.480671882629395 ], [ 10.603952407836916, 1.7343899011611938, 17.778797149658203 ], [ 7.005419731140137, 7.562810897827148, 19.284948348999023 ], [ 10.549113273620607, 7.085534572601318, 13.205591201782228 ], [ 1.7581855058670044, 4.940568447113037, 13.395181655883789 ], [ 5.274556636810304, 2.2593607902526855, 15.670261383056642 ], [ 1.749884605407715, 8.262661933898926, 17.236061096191406 ], [ 5.16737699508667, 5.491135597229004, 19.38243865966797 ], [ 1.7581855058670044, 6.549293041229248, 15.291081428527834 ], [ 5.284488201141357, 3.9746558666229252, 17.597383499145508 ], [ 1.6869915723800661, 1.2384295463562012, 19.67459487915039 ], [ 5.274556636810304, 0.6506360173225403, 13.774361610412598 ], [ 6.153649330139161, 3.4659042358398438, 13.01600170135498 ], [ 2.637278318405152, 0.7846964597702027, 15.291081428527834 ], [ 6.153649330139161, 6.683353424072266, 16.807802200317383 ], [ 2.6422231197357178, 3.9831120967864995, 19.020277023315433 ], [ 0.8790927529335022, 2.125300407409668, 14.153541564941408 ], [ 4.395463943481445, 8.023957252502441, 15.67026138305664 ], [ 0.9307374358177186, 5.249264717102052, 17.971248626708984 ], [ 4.395463943481445, 4.8065080642700195, 11.87846088409424 ], [ 4.395463943481445, 5.074628829956055, 14.911901473999025 ], [ 0.8790927529335022, 2.393421173095703, 17.186981201171875 ], [ 4.394819736480713, 8.184103012084961, 18.527799606323246 ], [ 0.8790927529335022, 7.755836486816406, 12.636821746826174 ], [ 6.153649330139161, 6.4152326583862305, 13.774361610412598 ], [ 2.637278318405152, 3.734025001525879, 16.049442291259766 ], [ 6.117015838623047, 0.9754586815834045, 18.35205841064453 ], [ 2.637278318405152, 0.5165756344795227, 12.257641792297365 ], [ 8.79092788696289, 4.940568447113037, 13.395181655883789 ], [ 12.307298660278322, 2.2593607902526855, 15.670261383056642 ], [ 8.768043518066408, 8.253089904785156, 17.24190902709961 ], [ 12.354968070983888, 5.5313615798950195, 19.28404426574707 ], [ 8.79092788696289, 6.549293041229248, 15.291081428527834 ], [ 12.32994079589844, 3.96510648727417, 17.610443115234375 ], [ 8.6803617477417, 1.2445740699768069, 19.66484069824219 ], [ 12.307298660278322, 0.6506360173225403, 13.774361610412598 ], [ 13.186391830444338, 3.4659042358398438, 13.01600170135498 ], [ 9.670020103454592, 0.7846964597702027, 15.291081428527834 ], [ 13.186391830444338, 6.683353424072266, 16.807802200317383 ], [ 9.64932918548584, 3.9124970436096196, 18.90287780761719 ], [ 7.911834716796876, 2.125300407409668, 14.153541564941408 ], [ 11.428205490112306, 8.023957252502441, 15.67026138305664 ], [ 7.960494041442872, 5.273224353790284, 17.934234619140625 ], [ 11.428205490112306, 4.8065080642700195, 11.87846088409424 ], [ 11.428205490112306, 5.074628829956055, 14.911901473999025 ], [ 7.911834716796876, 2.393421173095703, 17.186981201171875 ], [ 11.461796760559084, 8.195831298828125, 18.534568786621094 ], [ 7.911834716796876, 7.755836486816406, 12.636821746826174 ], [ 13.186391830444338, 6.4152326583862305, 13.774361610412598 ], [ 9.670020103454592, 3.734025001525879, 16.049442291259766 ], [ 13.15574836730957, 0.9662213921546936, 18.341970443725586 ], [ 9.670020103454592, 0.5165756344795227, 12.257641792297365 ], [ 3.707710504531861, 4.888895988464356, 20.992332458496097 ], [ 3.413100481033325, 5.847270488739015, 21.459169387817386 ], [ 2.795502185821533, 4.221094608306885, 21.139434814453125 ], [ 4.469524860382081, 4.397310256958008, 21.63483428955078 ] ], "chemical_formula_anonymous": "AB3C16D48", "chemical_formula_descriptive": "Ga16Mo48C1H3", "chemical_formula_reduced": "CGa16H3Mo48", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "H", "Mo" ], "elements_ratios": [ 0.014705882352941176, 0.23529411764705882, 0.04411764705882353, 0.7058823529411765 ], "immutable_id": "oc20-1803247", "lattice_vectors": [ [ 14.065484046936035, 0, 0 ], [ 0, 8.579864501953125, -0.7583600878715515 ], [ 0, 0, 32.6094856262207 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 68, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "C", "H", "H", "H" ], "system_name": "CH3star" } ]
[]
[]
[]
[]
[]
CH3gas + star -> CH3star
[ 2, 1, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 3.4, 4.62, 21.16 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.759312
[]
[]
[ { "cartesian_site_positions": [ [ 1.71070587, 3.03355625, 13.22668445 ], [ 6.36140061, 1.01118542, 11.19180994 ], [ 9.78281235, 3.03355625, 11.19180994 ], [ 14.43350709, 1.01118542, 13.22668445 ], [ 1.83185898, 3.03352762, 17.14626653 ], [ 6.33352521, 1.01113656, 15.26946331 ], [ 9.81074619, 3.03352996, 15.26922458 ], [ 14.31185996, 1.01112863, 17.14634117 ], [ 1.71070587, 7.07829792, 13.22668445 ], [ 6.36140061, 5.05592709, 11.19180994 ], [ 9.78281235, 7.07829792, 11.19180994 ], [ 14.43350709, 5.05592709, 13.22668445 ], [ 1.83174032, 7.07832567, 17.14636111 ], [ 6.33350422, 5.05597482, 15.2694636 ], [ 9.81068953, 7.07832146, 15.26924395 ], [ 14.31177488, 5.05598121, 17.14628248 ], [ 5.15118375, 3.03355625, 13.22668445 ], [ 2.92092273, 1.01118542, 11.19180994 ], [ 13.22329023, 3.03355625, 11.19180994 ], [ 10.99302921, 1.01118542, 13.22668445 ], [ 5.10916763, 3.03353546, 17.32848075 ], [ 2.92092273, 1.01118542, 15.26155925 ], [ 13.22329023, 3.03355625, 15.26155925 ], [ 11.0351677, 1.01112604, 17.32905308 ], [ 5.15118375, 7.07829792, 13.22668445 ], [ 2.92092273, 5.05592709, 11.19180994 ], [ 13.22329023, 7.07829792, 11.19180994 ], [ 10.99302921, 5.05592709, 13.22668445 ], [ 5.10908578, 7.07831993, 17.32899895 ], [ 2.92092273, 5.05592709, 15.26155925 ], [ 13.22329023, 7.07829792, 15.26155925 ], [ 11.03511249, 5.05600014, 17.32876364 ], [ 7.38542465, 3.03355625, 13.22668445 ], [ 0.68668183, 1.01118542, 11.19180994 ], [ 4.02373182, 3.03355625, 11.19180994 ], [ 4.04837466, 1.01118542, 13.22668445 ], [ 15.45753113, 3.03355625, 11.19180994 ], [ 8.75878831, 1.01118542, 13.22668445 ], [ 12.0958383, 3.03355625, 13.22668445 ], [ 12.12048114, 1.01118542, 11.19180994 ], [ 7.38983089, 3.03350173, 17.36749853 ], [ 0.68668183, 1.01118542, 15.26155925 ], [ 4.02373182, 3.03355625, 15.26155925 ], [ 4.06416112, 1.01106958, 17.30654908 ], [ 15.45753113, 3.03355625, 15.26155925 ], [ 8.75418963, 1.01097808, 17.367731 ], [ 12.08020069, 3.03348037, 17.30648412 ], [ 12.12048114, 1.01118542, 15.26155925 ], [ 7.38542465, 7.07829792, 13.22668445 ], [ 0.68668183, 5.05592709, 11.19180994 ], [ 4.02373182, 7.07829792, 11.19180994 ], [ 4.04837466, 5.05592709, 13.22668445 ], [ 15.45753113, 7.07829792, 11.19180994 ], [ 8.75878831, 5.05592709, 13.22668445 ], [ 12.0958383, 7.07829792, 13.22668445 ], [ 12.12048114, 5.05592709, 11.19180994 ], [ 7.38981862, 7.07841724, 17.36784182 ], [ 0.68668183, 5.05592709, 15.26155925 ], [ 4.02373182, 7.07829792, 15.26155925 ], [ 4.06419486, 5.0560422, 17.30653939 ], [ 15.45753113, 7.07829792, 15.26155925 ], [ 8.75426486, 5.05607043, 17.36748458 ], [ 12.08027172, 7.07839686, 17.30647757 ], [ 12.12048114, 5.05592709, 15.26155925 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Co16Si32Y16", "chemical_formula_reduced": "CoSi2Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Si", "Y" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-465601", "lattice_vectors": [ [ 16.14421296, 0, 0 ], [ 0, 8.08948334, 0 ], [ 0, 0, 28.4882437 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -390.09174603 ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.633341312408447, 3.0335562229156494, 20.396177291870117 ], [ 6.518700122833252, 3.0335562229156494, 18.88050651550293 ], [ 6.673691749572755, 2.1069090366363525, 20.92965316772461 ], [ 6.723470211029053, 5.103356838226318, 21.587772369384766 ], [ 6.686890602111817, 4.263312339782716, 21.104154586791992 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H2O1", "chemical_formula_reduced": "C2H2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-23", "lattice_vectors": [ [ 16.14421272277832, 0, 0 ], [ 0, 8.089483261108398, 0 ], [ 0, 0, 28.488243103027344 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O" ], "system_name": "C2H2Ogas" } ]
[ -28.722 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7107058763504028, 3.0335562229156494, 13.2266845703125 ], [ 6.361400604248047, 1.0111854076385498, 11.191809654235838 ], [ 9.782812118530273, 3.0335562229156494, 11.191809654235838 ], [ 14.433506965637207, 1.0111854076385498, 13.2266845703125 ], [ 1.8371882438659668, 3.034876346588135, 17.148914337158203 ], [ 6.334178924560547, 1.0261056423187258, 15.291592597961426 ], [ 9.811163902282715, 3.0348422527313232, 15.298745155334473 ], [ 14.313385963439941, 1.0065395832061768, 17.153562545776367 ], [ 1.7107058763504028, 7.078298091888429, 13.2266845703125 ], [ 6.361400604248047, 5.055927276611329, 11.191809654235838 ], [ 9.782812118530273, 7.078298091888429, 11.191809654235838 ], [ 14.433506965637207, 5.055927276611329, 13.2266845703125 ], [ 1.8218094110488894, 7.080655097961426, 17.15129280090332 ], [ 6.332761764526367, 5.047098636627197, 15.287434577941893 ], [ 9.80569839477539, 7.084630012512207, 15.253120422363281 ], [ 14.316561698913574, 5.053745269775391, 17.153339385986328 ], [ 5.151183605194092, 3.0335562229156494, 13.2266845703125 ], [ 2.9209227561950684, 1.0111854076385498, 11.191809654235838 ], [ 13.22329044342041, 3.0335562229156494, 11.191809654235838 ], [ 10.993029594421387, 1.0111854076385498, 13.2266845703125 ], [ 5.068711280822754, 3.039211750030518, 17.449417114257812 ], [ 2.9209227561950684, 1.0111854076385498, 15.261559486389158 ], [ 13.22329044342041, 3.0335562229156494, 15.261559486389158 ], [ 11.05659008026123, 1.0139294862747192, 17.32371711730957 ], [ 5.151183605194092, 7.078298091888429, 13.2266845703125 ], [ 2.9209227561950684, 5.055927276611329, 11.191809654235838 ], [ 13.22329044342041, 7.078298091888429, 11.191809654235838 ], [ 10.993029594421387, 5.055927276611329, 13.2266845703125 ], [ 5.095388889312745, 7.087523937225343, 17.287530899047848 ], [ 2.9209227561950684, 5.055927276611329, 15.261559486389158 ], [ 13.22329044342041, 7.078298091888429, 15.261559486389158 ], [ 11.048390388488771, 5.0385050773620605, 17.321487426757812 ], [ 7.385424613952638, 3.0335562229156494, 13.2266845703125 ], [ 0.6866818070411682, 1.0111854076385498, 11.191809654235838 ], [ 4.023731708526611, 3.0335562229156494, 11.191809654235838 ], [ 4.048374652862549, 1.0111854076385498, 13.2266845703125 ], [ 15.457530975341799, 3.0335562229156494, 11.191809654235838 ], [ 8.758788108825684, 1.0111854076385498, 13.2266845703125 ], [ 12.09583854675293, 3.0335562229156494, 13.2266845703125 ], [ 12.120481491088867, 1.0111854076385498, 11.191809654235838 ], [ 7.46430778503418, 3.0300958156585693, 17.513042449951172 ], [ 0.6866818070411682, 1.0111854076385498, 15.261559486389158 ], [ 4.023731708526611, 3.0335562229156494, 15.261559486389158 ], [ 4.046664237976074, 1.009682297706604, 17.340627670288086 ], [ 15.457530975341799, 3.0335562229156494, 15.261559486389158 ], [ 8.78786849975586, 0.9342436194419861, 17.357282638549805 ], [ 12.108424186706545, 3.028916597366333, 17.335517883300778 ], [ 12.120481491088867, 1.0111854076385498, 15.261559486389158 ], [ 7.385424613952638, 7.078298091888429, 13.2266845703125 ], [ 0.6866818070411682, 5.055927276611329, 11.191809654235838 ], [ 4.023731708526611, 7.078298091888429, 11.191809654235838 ], [ 4.048374652862549, 5.055927276611329, 13.2266845703125 ], [ 15.457530975341799, 7.078298091888429, 11.191809654235838 ], [ 8.758788108825684, 5.055927276611329, 13.2266845703125 ], [ 12.09583854675293, 7.078298091888429, 13.2266845703125 ], [ 12.120481491088867, 5.055927276611329, 11.191809654235838 ], [ 7.365535259246826, 7.084434509277345, 17.404170989990234 ], [ 0.6866818070411682, 5.055927276611329, 15.261559486389158 ], [ 4.023731708526611, 7.078298091888429, 15.261559486389158 ], [ 4.048257350921632, 5.069198608398438, 17.33225059509277 ], [ 15.457530975341799, 7.078298091888429, 15.261559486389158 ], [ 8.782529830932619, 5.135900974273682, 17.32060050964355 ], [ 12.076881408691406, 7.068665027618408, 17.308109283447266 ], [ 12.120481491088867, 5.055927276611329, 15.261559486389158 ], [ 6.167538166046143, 3.443448066711426, 20.217805862426758 ], [ 6.272996425628663, 3.1920058727264404, 18.89069938659668 ], [ 7.008048057556152, 3.4556236267089844, 20.922065734863278 ], [ 4.302928924560547, 3.732931137084961, 20.13019371032715 ], [ 4.982882976531982, 3.7177169322967534, 20.84716796875 ] ], "chemical_formula_anonymous": "AB2C2D16E16F32", "chemical_formula_descriptive": "Y16Co16Si32C2H2O1", "chemical_formula_reduced": "C2Co16H2OSi32Y16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "H", "O", "Si", "Y" ], "elements_ratios": [ 0.028985507246376812, 0.2318840579710145, 0.028985507246376812, 0.014492753623188406, 0.463768115942029, 0.2318840579710145 ], "immutable_id": "oc20-1056003", "lattice_vectors": [ [ 16.14421272277832, 0, 0 ], [ 0, 8.089483261108398, 0 ], [ 0, 0, 28.488243103027344 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 69, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "O" ], "system_name": "C2H2Ostar" } ]
[]
[]
[]
[]
[]
C2H2Ogas + star -> C2H2Ostar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 6.52, 3.03, 18.88 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.093539
[]
[]
[ { "cartesian_site_positions": [ [ 5.09445897, 7.1215471, 23.50286999 ], [ 2.46649102, 4.18621765, 21.60274615 ], [ -0.00935489, 1.2629652, 19.69866398 ], [ 4.94361127, 4.59697545, 22.63342376 ], [ 2.48520094, 1.66028739, 20.65070526 ], [ -0.09081579, 7.65599742, 24.52196258 ], [ 3.88126014, 5.85664764, 17.19860945 ], [ 1.40541422, 2.93339519, 15.29452728 ], [ 6.55045344, 0.0101426, 13.09245875 ], [ 3.89997006, 3.33071738, 16.24656856 ], [ 1.42412414, 0.40746493, 14.34248601 ], [ 6.37581597, 6.25396982, 18.15065073 ], [ 3.84004491, 14.63848994, 23.20488631 ], [ 1.21206684, 11.70315267, 21.30476016 ], [ -1.26377908, 8.77990023, 19.40067799 ], [ 3.68918796, 12.11390431, 22.33543533 ], [ 1.23077676, 9.17722241, 20.35271927 ], [ 1.16360103, 0.13906179, 24.81994658 ], [ 2.62683595, 13.37358266, 16.90062346 ], [ 0.15099003, 10.45033022, 14.99654129 ], [ 5.29602925, 7.52707763, 12.79447276 ], [ 2.64554587, 10.8476524, 15.94858257 ], [ 0.16969998, 7.92439981, 14.04450002 ], [ 5.12139179, 13.77090485, 17.85266474 ], [ 12.71534591, 7.1215489, 23.20488423 ], [ 10.08737629, 4.18621765, 21.30476016 ], [ 7.61153037, 1.2629652, 19.40067799 ], [ 12.56449616, 4.596975, 22.33543703 ], [ 10.10608621, 1.66028739, 20.35271927 ], [ 7.53007115, 7.65599742, 24.22397767 ], [ 11.5021454, 5.85664764, 16.90062346 ], [ 9.02629948, 2.93339519, 14.99654129 ], [ 14.1713387, 0.0101426, 12.79447276 ], [ 11.52085532, 3.33071738, 15.94858257 ], [ 9.0450094, 0.40746493, 14.04450002 ], [ 13.99670124, 6.25396982, 17.85266474 ], [ 11.46092964, 14.63848949, 22.90689921 ], [ 8.8329521, 11.70315267, 21.00677417 ], [ 6.35710619, 8.77990023, 19.102692 ], [ 11.31007277, 12.11390521, 22.03745008 ], [ 8.85166202, 9.17722241, 20.05473328 ], [ 8.78448551, 0.13906194, 24.52195984 ], [ 10.24772122, 13.37358266, 16.60263747 ], [ 7.7718753, 10.45033022, 14.6985553 ], [ 12.91691452, 7.52707763, 12.49648677 ], [ 10.26643114, 10.8476524, 15.65059658 ], [ 7.79058524, 7.92439981, 13.74651403 ], [ 12.74227705, 13.77090485, 17.55467875 ], [ 3.6893032, 1.76853291, 23.71723421 ], [ -0.12828504, 6.3838608, 21.60274615 ], [ 5.01675415, 3.46060836, 19.40067799 ], [ -0.06526616, 2.4383052, 22.86061058 ], [ 3.82555282, 6.97957926, 20.35271927 ], [ 2.46131607, 5.53761478, 24.65935763 ], [ 2.54090826, 0.53735577, 17.49659544 ], [ 6.43152327, 5.13103835, 14.9965413 ], [ 3.95567735, 2.20778591, 13.09245874 ], [ 6.49474612, 1.13307422, 16.24656856 ], [ 2.76447604, 5.72675665, 14.04450002 ], [ 1.34970693, 4.05632666, 18.44863672 ], [ 2.43487909, 9.28546748, 23.41924709 ], [ -1.38270922, 13.90079583, 21.30476016 ], [ 3.76232997, 10.97754339, 19.102692 ], [ -1.31969108, 9.95524278, 22.56262296 ], [ 2.57112863, 14.49651428, 20.05473328 ], [ 1.20689082, 13.05454981, 24.36137284 ], [ 1.28648408, 8.05429079, 17.19860945 ], [ 5.17709908, 12.64797337, 14.69855531 ], [ 2.70125317, 9.72472093, 12.79447275 ], [ 5.24032193, 8.65000925, 15.94858257 ], [ 1.51005186, 13.24369168, 13.74651403 ], [ 0.09528274, 11.57326169, 18.15065073 ], [ 11.31018849, 1.76853276, 23.41924785 ], [ 7.49260023, 6.3838608, 21.30476016 ], [ 12.63763942, 3.46060836, 19.102692 ], [ 7.55561874, 2.4383046, 22.56262309 ], [ 11.44643808, 6.97957926, 20.05473328 ], [ 10.08220114, 5.53761508, 24.36137087 ], [ 10.16179353, 0.53735577, 17.19860945 ], [ 14.05240853, 5.13103835, 14.69855531 ], [ 11.57656262, 2.20778591, 12.79447275 ], [ 14.11563138, 1.13307422, 15.94858257 ], [ 10.38536131, 5.72675665, 13.74651403 ], [ 8.97059219, 4.05632666, 18.15065073 ], [ 10.05576365, 9.28546808, 23.12126302 ], [ 6.23817604, 13.90079583, 21.00677417 ], [ 11.38321523, 10.97754339, 18.80470601 ], [ 6.30119454, 9.95524338, 22.26463616 ], [ 10.1920139, 14.49651428, 19.75674729 ], [ 8.82777721, 13.05455041, 24.06338639 ], [ 8.90736934, 8.05429079, 16.90062346 ], [ 12.79798435, 12.64797337, 14.40056932 ], [ 10.32213843, 9.72472093, 12.49648676 ], [ 12.8612072, 8.65000925, 15.65059658 ], [ 9.13093712, 13.24369168, 13.44852804 ], [ 7.71616801, 11.57326169, 17.85266474 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Ge48Sr48", "chemical_formula_reduced": "GeSr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ge", "Sr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-390450", "lattice_vectors": [ [ 15.24177053, 0, -0.59597198 ], [ -2.50884837, 15.03387005, -0.59597198 ], [ 0, 0, 38.44528669 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 96, "species": [ { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr" ], "system_name": "star" } ]
[ -306.2386501 ]
[]
[]
[ { "cartesian_site_positions": [ [ 12.711369514465334, 5.34855842590332, 24.05668830871582 ], [ 13.591690063476564, 4.917248725891114, 25.21832847595215 ], [ 14.211389541625978, 4.613629341125488, 26.036062240600586 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C2H1", "chemical_formula_reduced": "C2H", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-19", "lattice_vectors": [ [ 15.24177074432373, 0, -0.5959720015525818 ], [ -2.5088484287261963, 15.033869743347168, -0.5959720015525818 ], [ 0, 0, 38.44528579711914 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H" ], "system_name": "C2Hgas" } ]
[ -18.041 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.074405670166016, 7.1514482498168945, 23.464817047119144 ], [ 2.4664909839630127, 4.186217784881592, 21.602746963500977 ], [ -0.009354894980788205, 1.262965202331543, 19.698663711547855 ], [ 4.959179401397707, 4.6088032722473145, 22.634769439697266 ], [ 2.485200881958008, 1.6602873802185059, 20.650705337524414 ], [ 0.046802151948213876, 7.717106342315674, 24.56025505065918 ], [ 3.8812601566314697, 5.856647491455078, 17.198610305786133 ], [ 1.4054142236709597, 2.9333951473236084, 15.294527053833008 ], [ 6.550453662872315, 0.010142600163817406, 13.092458724975586 ], [ 3.8999700546264644, 3.3307173252105713, 16.24656867980957 ], [ 1.4241241216659548, 0.4074649214744568, 14.342486381530763 ], [ 6.375815868377686, 6.253969669342041, 18.150650024414062 ], [ 3.8528802394866952, 14.65453052520752, 23.19167518615723 ], [ 1.212066888809204, 11.703152656555176, 21.304759979248047 ], [ -1.2637790441513062, 8.779900550842285, 19.40067863464356 ], [ 3.695721864700318, 12.135787963867188, 22.325485229492188 ], [ 1.2307767868041992, 9.17722225189209, 20.352718353271484 ], [ 1.1986894607543948, 0.12038191407918929, 24.835468292236328 ], [ 2.626836061477661, 13.373582839965822, 16.900623321533203 ], [ 0.15099003911018408, 10.450329780578613, 14.996541023254395 ], [ 5.296029090881348, 7.527077674865723, 12.794472694396974 ], [ 2.6455459594726567, 10.847652435302734, 15.948582649230957 ], [ 0.16969998180866244, 7.9243998527526855, 14.044500350952148 ], [ 5.121391773223878, 13.770904541015625, 17.852664947509766 ], [ 12.880728721618654, 7.009949684143066, 23.660358428955078 ], [ 10.087376594543457, 4.186217784881592, 21.304759979248047 ], [ 7.611530303955079, 1.262965202331543, 19.400678634643555 ], [ 12.582463264465334, 4.599931240081787, 22.03428077697754 ], [ 10.106085777282715, 1.6602873802185059, 20.352718353271484 ], [ 7.470132350921632, 7.729260444641112, 24.22899436950684 ], [ 11.502145767211916, 5.856647491455078, 16.900623321533203 ], [ 9.026299476623537, 2.9333951473236084, 14.996541023254396 ], [ 14.17133903503418, 0.010142600163817406, 12.794472694396974 ], [ 11.520854949951172, 3.3307173252105713, 15.948582649230959 ], [ 9.04500961303711, 0.4074649214744568, 14.04450035095215 ], [ 13.996701240539553, 6.253969669342041, 17.852664947509766 ], [ 11.50084686279297, 14.630485534667969, 22.920988082885746 ], [ 8.832952499389648, 11.703152656555176, 21.006774902343754 ], [ 6.357106208801271, 8.779900550842285, 19.102691650390625 ], [ 11.318974494934084, 12.094709396362305, 22.041797637939457 ], [ 8.851661682128906, 9.17722225189209, 20.054733276367188 ], [ 8.766967773437502, 0.17635345458984375, 24.523084640502933 ], [ 10.247721672058105, 13.373582839965822, 16.602638244628906 ], [ 7.7718753814697275, 10.450329780578613, 14.698554992675783 ], [ 12.916914939880371, 7.527077674865723, 12.49648666381836 ], [ 10.266430854797363, 10.847652435302734, 15.650596618652346 ], [ 7.790585041046143, 7.9243998527526855, 13.746514320373537 ], [ 12.742277145385744, 13.770904541015625, 17.554677963256836 ], [ 3.713180303573609, 1.7791111469268799, 23.711719512939457 ], [ -0.12828503549098963, 6.3838605880737305, 21.602746963500977 ], [ 5.016754150390625, 3.4606082439422607, 19.400678634643555 ], [ -0.029841070994734698, 2.411268472671509, 22.86620903015137 ], [ 3.8255527019500737, 6.979579448699951, 20.352718353271484 ], [ 2.505708694458008, 5.559327602386475, 24.68654441833496 ], [ 2.5409083366394047, 0.5373557806015015, 17.49659538269043 ], [ 6.431523323059083, 5.131038188934326, 14.996541023254396 ], [ 3.9556772708892836, 2.2077858448028564, 13.092458724975588 ], [ 6.494746208190919, 1.133074164390564, 16.246568679809574 ], [ 2.76447606086731, 5.726756572723389, 14.044500350952148 ], [ 1.3497068881988528, 4.056326866149902, 18.448637008666992 ], [ 2.475867986679077, 9.309182167053223, 23.3884449005127 ], [ -1.3827092647552488, 13.900795936584473, 21.30475997924805 ], [ 3.762330055236817, 10.977543830871582, 19.10269165039063 ], [ -1.2856216430664062, 9.939615249633789, 22.60413932800293 ], [ 2.571128606796265, 14.496514320373535, 20.054733276367188 ], [ 1.2300252914428715, 13.058042526245117, 24.351835250854496 ], [ 1.2864841222763064, 8.054290771484375, 17.198610305786133 ], [ 5.177099227905274, 12.64797306060791, 14.698554992675781 ], [ 2.701253175735474, 9.72472095489502, 12.794472694396974 ], [ 5.24032211303711, 8.650009155273438, 15.948582649230959 ], [ 1.5100518465042119, 13.243691444396973, 13.746514320373535 ], [ 0.09528274089097992, 11.573261260986328, 18.150650024414062 ], [ 11.411961555480959, 2.007306575775147, 23.642478942871094 ], [ 7.492600440979005, 6.3838605880737305, 21.304759979248047 ], [ 12.637639045715334, 3.4606082439422607, 19.10269165039063 ], [ 7.572759628295899, 2.4218108654022217, 22.51778221130371 ], [ 11.44643783569336, 6.979579448699951, 20.05473327636719 ], [ 9.76445198059082, 5.451648235321045, 24.496055603027347 ], [ 10.161793708801271, 0.5373557806015015, 17.198610305786136 ], [ 14.05240821838379, 5.131038188934326, 14.698554992675783 ], [ 11.576562881469728, 2.2077858448028564, 12.794472694396973 ], [ 14.115631103515627, 1.133074164390564, 15.948582649230959 ], [ 10.385361671447756, 5.726756572723389, 13.746514320373537 ], [ 8.970592498779297, 4.056326866149902, 18.150650024414062 ], [ 10.034345626831056, 9.2705717086792, 23.143909454345707 ], [ 6.238175868988038, 13.900795936584473, 21.00677490234375 ], [ 11.383214950561525, 10.977543830871582, 18.80470657348633 ], [ 6.296581268310547, 9.989374160766602, 22.250978469848636 ], [ 10.19201374053955, 14.496514320373535, 19.75674819946289 ], [ 8.839790344238281, 13.116767883300781, 24.030031204223636 ], [ 8.907369613647463, 8.054290771484375, 16.900623321533203 ], [ 12.797984123229982, 12.64797306060791, 14.40056896209717 ], [ 10.32213878631592, 9.72472095489502, 12.49648666381836 ], [ 12.861207008361818, 8.650009155273438, 15.650596618652346 ], [ 9.130937576293945, 13.243691444396973, 13.448528289794922 ], [ 7.716167926788332, 11.573261260986328, 17.85266494750977 ], [ 12.507169723510742, 4.976014614105225, 24.061073303222656 ], [ 12.08976745605469, 4.190946102142334, 25.083276748657227 ], [ 12.173992156982424, 4.611564636230469, 26.114181518554688 ] ], "chemical_formula_anonymous": "AB2C48D48", "chemical_formula_descriptive": "Ge48Sr48C2H1", "chemical_formula_reduced": "C2Ge48HSr48", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ge", "H", "Sr" ], "elements_ratios": [ 0.020202020202020204, 0.48484848484848486, 0.010101010101010102, 0.48484848484848486 ], "immutable_id": "oc20-1832243", "lattice_vectors": [ [ 15.24177074432373, 0, -0.5959720015525818 ], [ -2.5088484287261963, 15.033869743347168, -0.5959720015525818 ], [ 0, 0, 38.44528579711914 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 99, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "C", "C", "H" ], "system_name": "C2Hstar" } ]
[]
[]
[]
[]
[]
C2Hgas + star -> C2Hstar
[ 2, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 12.71, 5.35, 24.06 ] ], "top": true }
oc20-is2re_all_val_id_data
1.647562
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.475203990936278, 7.304275035858155, 24.797138214111328 ], [ 7.017512321472168, 6.920804977416992, 23.542049407958988 ], [ 6.328790664672852, 8.29115104675293, 25.00936317443848 ], [ 6.232071399688721, 6.5928497314453125, 25.48645782470703 ], [ 7.5407257080078125, 6.550837516784668, 22.331151962280273 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "N2H2O1", "chemical_formula_reduced": "H2N2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-70", "lattice_vectors": [ [ 13.157682418823242, 0, 0 ], [ 0, 9.303886413574219, 0 ], [ 0, 0, 37.215545654296875 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "H", "O" ], "system_name": "H2N2Ogas" } ]
[ -30.324 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.8748916983604431, 5.740631103515625, 15.506477355957031 ], [ 0.9304061532020568, 1.196555495262146, 20.08584022521973 ], [ 4.140720844268799, 1.2274401187896729, 22.4935302734375 ], [ 4.1643123626708975, 5.889226913452148, 17.832448959350586 ], [ 5.623706817626953, 7.029634475708008, 21.34760856628418 ], [ 5.703949451446533, 2.3259716033935547, 16.74376106262207 ], [ 2.6852982044219966, 4.649949073791504, 21.492000579833984 ], [ 2.4145288467407227, 0, 16.595165252685547 ], [ 4.1643123626708975, 4.651943206787109, 14.417789459228516 ], [ 4.1643123626708975, 0, 19.069732666015625 ], [ 0.8748916983604431, 2.3259716033935547, 14.26919364929199 ], [ 0.8748916983604431, 6.977914810180664, 18.9211368560791 ], [ 2.379879474639892, 8.154211044311523, 22.43117332458496 ], [ 2.4145288467407227, 3.4146595001220703, 17.832448959350586 ], [ 5.8494482040405265, 3.5605063438415527, 20.193992614746094 ], [ 5.703949451446533, 8.215198516845703, 15.506477355957031 ], [ 7.453732967376708, 5.740631103515625, 15.506477355957031 ], [ 7.472199916839599, 1.1387927532196045, 20.177051544189453 ], [ 10.933294296264647, 1.2201001644134521, 22.451831817626953 ], [ 10.74315357208252, 5.889226913452148, 17.832448959350586 ], [ 12.219318389892578, 6.919742107391357, 21.45035934448242 ], [ 12.282791137695312, 2.3259716033935547, 16.74376106262207 ], [ 9.392133712768555, 4.5467729568481445, 21.47314453125 ], [ 8.993370056152342, 0, 16.595165252685547 ], [ 10.74315357208252, 4.651943206787109, 14.417789459228516 ], [ 10.74315357208252, 0, 19.069732666015625 ], [ 7.453732967376708, 2.3259716033935547, 14.26919364929199 ], [ 7.453732967376708, 6.977914810180664, 18.9211368560791 ], [ 8.923415184020996, 7.900562286376954, 22.58986473083496 ], [ 8.993370056152342, 3.4146595001220703, 17.832448959350586 ], [ 12.346876144409178, 3.530163049697876, 20.06707000732422 ], [ 12.282791137695312, 8.215198516845703, 15.506477355957031 ], [ 3.28942060470581, 2.3259716033935547, 15.506477355957031 ], [ 3.2764503955841064, 6.988774776458741, 20.100595474243164 ], [ 0.16092306375503537, 4.715819358825684, 22.032184600830078 ], [ 0, 0, 17.832448959350586 ], [ 3.28942060470581, 6.977914810180664, 15.506477355957031 ], [ 3.384719610214233, 2.3394722938537598, 20.141414642333984 ], [ 0, 4.651943206787109, 17.832448959350586 ], [ 0.006472658831626176, 9.21127700805664, 22.048852920532227 ], [ 9.868261337280273, 2.3259716033935547, 15.506477355957031 ], [ 9.867123603820799, 6.954896926879883, 20.151363372802734 ], [ 6.899639129638671, 4.9726243019104, 22.04329490661621 ], [ 6.57884120941162, 0, 17.832448959350586 ], [ 9.868261337280273, 6.977914810180664, 15.506477355957031 ], [ 9.941031455993652, 2.3086564540863037, 20.07222557067871 ], [ 6.57884120941162, 4.651943206787109, 17.832448959350586 ], [ 6.583222389221191, -0.06574767827987671, 22.40370750427246 ], [ 6.562838554382323, 7.883517742156982, 24.945220947265625 ], [ 6.3612728118896475, -0.3190155625343322, 24.30891799926758 ], [ 6.985671043395996, 7.019087314605714, 24.445350646972656 ], [ 6.531962871551514, 7.938075065612793, 25.97472953796387 ], [ 7.909067630767822, 6.195479869842529, 23.35221290588379 ] ], "chemical_formula_anonymous": "AB2C2D16E32", "chemical_formula_descriptive": "Te32Ir16N2H2O1", "chemical_formula_reduced": "H2Ir16N2OTe32", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "N", "O", "Te" ], "elements_ratios": [ 0.03773584905660377, 0.3018867924528302, 0.03773584905660377, 0.018867924528301886, 0.6037735849056604 ], "immutable_id": "oc20-1269852", "lattice_vectors": [ [ 13.157682418823242, 0, 0 ], [ 0, 9.303886413574219, 0 ], [ 0, 0, 37.215545654296875 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 53, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "N", "N", "H", "H", "O" ], "system_name": "H2N2Ostar" } ]
[]
[]
[]
[]
[]
H2N2Ogas + star -> H2N2Ostar
[ 1, 1, 0 ]
{ "shift": 0.059, "sites_coords": [ [ 7.54, 6.55, 22.33 ] ], "top": true }
oc20-is2re_all_val_id_data
-4.046917
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.728576421737671, 2.9826269149780273, 21.733028411865234 ], [ 2.282010793685913, 2.776287794113159, 20.29483413696289 ], [ 2.3030338287353516, 1.7973836660385132, 19.863319396972656 ], [ 3.1457629203796387, 3.175391435623169, 23.07660484313965 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H1O1", "chemical_formula_reduced": "C2HO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-20", "lattice_vectors": [ [ 8.784512519836426, 0, -5.071740627288818 ], [ 0, 17.52659797668457, -6.7623209953308105 ], [ 0, 0, 37.19276809692383 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O" ], "system_name": "C2HOgas" } ]
[ -25.245 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.9521139860153198, 13.144948005676268, 9.579955101013185 ], [ 0.9760569930076599, 4.381649494171143, 14.651695251464846 ], [ 1.9521139860153198, 13.144948005676268, 12.96111583709717 ], [ 0.9760569930076599, 4.381649494171143, 18.032855987548828 ], [ 1.7575565576553343, 13.12981128692627, 16.014526367187504 ], [ 1.2771022319793701, 4.248787879943848, 20.906732559204105 ], [ 4.880284786224365, 13.144948005676268, 7.889374256134034 ], [ 3.9042279720306396, 4.381649494171143, 12.96111583709717 ], [ 4.880284786224365, 13.144948005676268, 11.270535469055178 ], [ 3.9042279720306396, 4.381649494171143, 16.342275619506836 ], [ 4.688416481018066, 13.1295166015625, 14.322186470031738 ], [ 3.4851236343383785, 3.9531142711639404, 19.731521606445312 ], [ 7.808455944061279, 13.144948005676268, 6.198794364929201 ], [ 6.832398891448975, 4.381649494171143, 11.270535469055176 ], [ 7.808455944061279, 13.144948005676268, 9.579955101013187 ], [ 6.832398891448975, 4.381649494171143, 14.651696205139158 ], [ 7.615574836730957, 13.13039207458496, 12.632834434509281 ], [ 5.6666693687438965, 5.051639556884765, 18.130773544311523 ], [ 0, 14.715636253356934, 9.579955101013185 ], [ 0, 11.574259757995605, 9.579955101013185 ], [ 0, 5.952337741851807, 12.961115837097168 ], [ 0, 2.8109612464904785, 12.961115837097168 ], [ 0, 14.715636253356934, 12.961115837097172 ], [ 0, 11.574259757995605, 12.961115837097168 ], [ 0, 5.952337741851807, 16.342275619506836 ], [ 0, 2.8109612464904785, 16.342275619506836 ], [ 0.021466363221406937, 14.819732666015623, 16.38545036315918 ], [ 0.010431872680783272, 11.452699661254883, 16.367454528808594 ], [ 0.0730426087975502, 5.986440181732177, 19.82061004638672 ], [ 8.770907402038574, 2.7109704017639156, 14.6033935546875 ], [ 2.928170919418335, 14.715636253356934, 7.889374732971191 ], [ 2.928170919418335, 11.574259757995605, 7.889374732971191 ], [ 2.928170919418335, 5.952337741851807, 11.270535469055176 ], [ 2.928170919418335, 2.8109612464904785, 11.270535469055178 ], [ 2.928170919418335, 14.715636253356934, 11.270535469055178 ], [ 2.928170919418335, 11.574259757995605, 11.270535469055176 ], [ 2.928170919418335, 5.952337741851807, 14.651696205139158 ], [ 2.928170919418335, 2.8109612464904785, 14.65169620513916 ], [ 2.9509265422821045, 14.819241523742676, 14.696727752685547 ], [ 2.9397523403167725, 11.45362377166748, 14.677974700927733 ], [ 3.2873330116271973, 5.961018085479735, 18.348974227905273 ], [ 2.8062188625335693, 2.6114025115966797, 17.923528671264645 ], [ 5.85634183883667, 14.715636253356934, 6.1987943649292 ], [ 5.85634183883667, 11.574259757995605, 6.1987943649292 ], [ 5.85634183883667, 5.952337741851807, 9.579955101013185 ], [ 5.85634183883667, 2.8109612464904785, 9.579955101013184 ], [ 5.85634183883667, 14.715636253356934, 9.579955101013184 ], [ 5.85634183883667, 11.574259757995605, 9.579955101013184 ], [ 5.85634183883667, 5.952337741851807, 12.96111583709717 ], [ 5.85634183883667, 2.8109612464904785, 12.961115837097166 ], [ 5.878195285797119, 14.819717407226562, 13.004284858703615 ], [ 5.867885112762451, 11.452594757080078, 12.985964775085453 ], [ 5.793008327484131, 6.2170515060424805, 16.095851898193363 ], [ 6.1087822914123535, 3.1125519275665283, 16.8247013092041 ], [ 3.7067070007324214, 4.5098748207092285, 22.883989334106445 ], [ 3.275148391723633, 3.5896711349487305, 22.025114059448242 ], [ 3.3126096725463863, 2.5425047874450684, 22.368404388427734 ], [ 4.051965236663818, 5.399857521057129, 23.5791015625 ] ], "chemical_formula_anonymous": "ABC2D18E36", "chemical_formula_descriptive": "Nb18S36C2H1O1", "chemical_formula_reduced": "C2HNb18OS36", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Nb", "O", "S" ], "elements_ratios": [ 0.034482758620689655, 0.017241379310344827, 0.3103448275862069, 0.017241379310344827, 0.6206896551724138 ], "immutable_id": "oc20-1689114", "lattice_vectors": [ [ 8.784512519836426, 0, -5.071740627288818 ], [ 0, 17.52659797668457, -6.7623209953308105 ], [ 0, 0, 37.19276809692383 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 58, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "C", "C", "H", "O" ], "system_name": "C2HOstar" } ]
[]
[]
[]
[]
[]
C2HOgas + star -> C2HOstar
[ 1, 0, 2 ]
{ "shift": 0.244, "sites_coords": [ [ 2.28, 2.78, 20.29 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.626594
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 10.000754356384277, 11.815593719482422, 24.185131072998043 ], [ 9.266672134399414, 11.233016967773436, 25.381847381591797 ], [ 9.344508171081543, 12.46693229675293, 23.646615982055664 ], [ 10.852656364440918, 12.367628097534178, 24.523393630981445 ], [ 10.231287956237793, 9.841512680053711, 23.565004348754883 ], [ 9.243308067321777, 10.166315078735352, 25.301219940185543 ], [ 9.774066925048826, 11.511676788330078, 26.28173446655273 ], [ 8.265917778015137, 11.610980987548828, 25.404958724975582 ], [ 10.426912307739258, 10.762782096862791, 23.332855224609375 ] ], "chemical_formula_anonymous": "AB2C6", "chemical_formula_descriptive": "C2H6O1", "chemical_formula_reduced": "C2H6O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ], "immutable_id": "oc20-57", "lattice_vectors": [ [ 13.470409393310547, 0, 0 ], [ 0, 13.470409393310547, 0 ], [ 0, 0, 33.676021575927734 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 9, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H6Ogas" } ]
[ -42.63 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.30047845840454, 3.759840488433838, 23.26234245300293 ], [ 2.518876552581787, 5.886478900909424, 18.37487030029297 ], [ 0.8068717122077941, 0.9103928804397583, 21.80584716796875 ], [ 4.126654624938965, 2.4978034496307373, 20.05772590637207 ], [ 5.886478900909424, 4.216327667236328, 16.677419662475586 ], [ 2.518876552581787, 5.886478900909424, 11.639665603637695 ], [ 0.8487256169319152, 0.8487256169319152, 15.007267951965332 ], [ 4.216327667236328, 2.518876552581787, 13.309816360473633 ], [ 5.398276329040527, 10.514583587646484, 23.278003692626953 ], [ 2.518876552581787, 12.621683120727539, 18.37487030029297 ], [ 0.7911375761032104, 7.61041259765625, 21.83160400390625 ], [ 4.09940767288208, 9.188435554504393, 20.059993743896484 ], [ 5.886478900909424, 10.9515323638916, 16.677419662475586 ], [ 2.518876552581787, 12.621683120727539, 11.639665603637695 ], [ 0.8487256169319152, 7.583930015563965, 15.007267951965332 ], [ 4.216327667236328, 9.254080772399902, 13.309816360473633 ], [ 12.00846767425537, 3.7240676879882812, 23.25133514404297 ], [ 9.254080772399902, 5.886478900909424, 18.37487030029297 ], [ 7.515631198883057, 0.8733605742454528, 21.847366333007812 ], [ 10.865809440612793, 2.480960845947265, 20.06079864501953 ], [ 12.621683120727539, 4.216327667236328, 16.677419662475586 ], [ 9.254080772399902, 5.886478900909424, 11.639665603637695 ], [ 7.583930015563965, 0.8487256169319152, 15.007267951965332 ], [ 10.9515323638916, 2.518876552581787, 13.309816360473633 ], [ 13.234526634216309, 10.874683380126953, 23.427127838134766 ], [ 9.254080772399902, 12.621683120727539, 18.37487030029297 ], [ 7.516473770141602, 7.630139827728271, 21.829303741455075 ], [ 10.842799186706543, 9.272509574890137, 20.111097335815426 ], [ 12.621683120727539, 10.9515323638916, 16.677419662475586 ], [ 9.254080772399902, 12.621683120727539, 11.639665603637695 ], [ 7.583930015563965, 7.583930015563965, 15.007267951965332 ], [ 10.9515323638916, 9.254080772399902, 13.309816360473633 ], [ 0.8553053736686707, 2.5122969150543213, 18.381450653076172 ], [ 4.866201400756836, 0.035413436591625214, 23.277717590332028 ], [ 5.879899024963378, 5.879899024963378, 20.038440704345703 ], [ 2.519007444381714, 4.224193572998047, 21.886123657226562 ], [ 0.8553053736686707, 2.5122969150543213, 11.646245956420897 ], [ 4.222907543182373, 0.8553053736686707, 16.670839309692383 ], [ 5.879899024963378, 5.879899024963378, 13.303236961364744 ], [ 2.5122969150543213, 4.222907543182373, 15.013847351074217 ], [ 0.8553053736686707, 9.247501373291016, 18.381450653076172 ], [ 4.860177516937255, 6.771021842956543, 23.249027252197266 ], [ 5.879899024963378, 12.615103721618652, 20.038440704345703 ], [ 2.5636916160583496, 11.026838302612305, 21.960180282592773 ], [ 0.8553053736686707, 9.247501373291016, 11.646245956420897 ], [ 4.222907543182373, 7.590509891510009, 16.670839309692383 ], [ 5.879899024963378, 12.615103721618652, 13.303236961364744 ], [ 2.5122969150543213, 10.958111763000488, 15.013847351074217 ], [ 7.590509891510009, 2.5122969150543213, 18.381450653076172 ], [ 11.656120300292969, -0.019849859178066254, 23.253692626953125 ], [ 12.615103721618652, 5.879899024963378, 20.038440704345703 ], [ 9.24377727508545, 4.246915340423584, 21.845056533813477 ], [ 7.590509891510009, 2.5122969150543213, 11.646245956420897 ], [ 10.958111763000488, 0.8553053736686707, 16.670839309692383 ], [ 12.615103721618652, 5.879899024963378, 13.303236961364744 ], [ 9.247501373291016, 4.222907543182373, 15.013847351074217 ], [ 7.590509891510009, 9.247501373291016, 18.381450653076172 ], [ 11.607247352600098, 6.722909450531006, 23.250871658325195 ], [ 12.615103721618652, 12.615103721618652, 20.038440704345703 ], [ 9.051927566528319, 10.985992431640625, 21.822402954101562 ], [ 7.590509891510009, 9.247501373291016, 11.646245956420897 ], [ 10.958111763000488, 7.590509891510009, 16.670839309692383 ], [ 12.615103721618652, 12.615103721618652, 13.303236961364744 ], [ 9.247501373291016, 10.958111763000488, 15.013847351074217 ], [ 3.4221782684326167, 6.6028618812561035, 20.974739074707028 ], [ 13.43396282196045, 3.399747848510742, 20.8356876373291 ], [ 3.30318284034729, 3.30318284034729, 17.46172523498535 ], [ 6.670784950256348, 0.06441940367221832, 17.590564727783203 ], [ 3.432021617889404, 6.670784950256348, 14.222962379455565 ], [ 0.06441940367221832, 3.432021617889404, 14.094122886657713 ], [ 3.30318284034729, 3.30318284034729, 10.726520538330078 ], [ 6.670784950256348, 0.06441940367221832, 10.855360031127928 ], [ 3.4405829906463623, 13.368902206420898, 20.983741760253906 ], [ 0.001007047831080854, 10.116844177246094, 20.77719497680664 ], [ 3.30318284034729, 10.038387298583983, 17.46172523498535 ], [ 6.670784950256348, 6.799623966217041, 17.590564727783203 ], [ 3.432021617889404, 13.40598964691162, 14.222962379455565 ], [ 0.06441940367221832, 10.16722583770752, 14.094122886657713 ], [ 3.30318284034729, 10.038387298583983, 10.726520538330078 ], [ 6.670784950256348, 6.799623966217041, 10.855360031127928 ], [ 10.177569389343262, 6.627104759216308, 20.967082977294922 ], [ 6.707827568054198, 3.386744737625122, 20.850027084350582 ], [ 10.038387298583983, 3.30318284034729, 17.46172523498535 ], [ 13.40598964691162, 0.06441940367221832, 17.590564727783203 ], [ 10.16722583770752, 6.670784950256348, 14.222962379455565 ], [ 6.799623966217041, 3.432021617889404, 14.094122886657713 ], [ 10.038387298583983, 3.30318284034729, 10.726520538330078 ], [ 13.40598964691162, 0.06441940367221832, 10.855360031127928 ], [ 10.177705764770508, 13.30625534057617, 20.99937629699707 ], [ 6.665596008300781, 10.136448860168457, 20.787574768066406 ], [ 10.038387298583983, 10.038387298583983, 17.46172523498535 ], [ 13.40598964691162, 6.799623966217041, 17.590564727783203 ], [ 10.16722583770752, 13.40598964691162, 14.222962379455565 ], [ 6.799623966217041, 10.16722583770752, 14.094122886657713 ], [ 10.038387298583983, 10.038387298583983, 10.726520538330078 ], [ 13.40598964691162, 6.799623966217041, 10.855360031127928 ], [ 10.097455978393555, 10.754770278930662, 26.320766448974606 ], [ 8.720057487487793, 10.200888633728027, 26.674753189086914 ], [ 10.012611389160156, 11.780000686645508, 25.91992950439453 ], [ 10.74594783782959, 10.800025939941406, 27.21944808959961 ], [ 10.81344985961914, 9.06748104095459, 25.540691375732422 ], [ 8.789427757263182, 9.175381660461426, 27.08026313781738 ], [ 8.243699073791504, 10.833236694335938, 27.444034576416016 ], [ 8.063694953918457, 10.17957878112793, 25.78921127319336 ], [ 10.753437995910645, 10.004825592041014, 25.27057647705078 ] ], "chemical_formula_anonymous": "AB2C6D32E32F32", "chemical_formula_descriptive": "Bi32Sb32Pt32C2H6O1", "chemical_formula_reduced": "Bi32C2H6OPt32Sb32", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "C", "H", "O", "Pt", "Sb" ], "elements_ratios": [ 0.3047619047619048, 0.01904761904761905, 0.05714285714285714, 0.009523809523809525, 0.3047619047619048, 0.3047619047619048 ], "immutable_id": "oc20-1843452", "lattice_vectors": [ [ 13.470409393310547, 0, 0 ], [ 0, 13.470409393310547, 0 ], [ 0, 0, 33.676021575927734 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 105, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "C", "C", "H", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H6Ostar" } ]
[]
[]
[]
[]
[]
C2H6Ogas + star -> C2H6Ostar
[ 1, 0, 0 ]
{ "shift": 0.068, "sites_coords": [ [ 10.43, 10.76, 23.33 ] ], "top": false }
oc20-is2re_all_val_id_data
0.656699
[]
[]
[ { "cartesian_site_positions": [ [ 3.07066381, 0.44716237, 16.24693855 ], [ 0.01948645, 0.03439708, 19.26906816 ], [ 5.76544004, 2.71737131, 18.14217997 ], [ 3.18193767, 3.1301365, 14.71166049 ], [ 5.38609221, 4.5607609, 23.11447518 ], [ 2.47964342, 4.66468522, 25.20169132 ], [ 5.33417179, 2.08080626, 24.51719801 ], [ 2.71426268, 2.30460603, 21.16430919 ], [ 5.87671391, 5.40034545, 16.60690152 ], [ 2.82553654, 4.98758016, 19.62903113 ], [ 8.57149014, 7.67055439, 18.50214294 ], [ 5.98798777, 8.08331958, 15.07162346 ], [ 8.19217282, 9.5139314, 23.47446731 ], [ 5.28563248, 9.61801997, 25.5617797 ], [ 8.13982862, 7.03367787, 24.87718828 ], [ 5.52031277, 7.2577891, 21.52427216 ], [ 8.70534349, 0.44716237, 16.6553288 ], [ 5.65416612, 0.03439708, 19.67745841 ], [ 11.40011972, 2.71737131, 18.55057022 ], [ 8.81661735, 3.1301365, 15.12005074 ], [ 11.02079998, 4.56072376, 23.52296515 ], [ 8.11429325, 4.66536777, 25.61044212 ], [ 10.96849486, 2.08065241, 24.92555325 ], [ 8.34894235, 2.30460603, 21.57269944 ], [ 11.51139358, 5.40034545, 17.01529177 ], [ 8.46021622, 4.98758016, 20.03742138 ], [ 14.20616981, 7.67055439, 18.91053319 ], [ 11.62266744, 8.08331958, 15.48001371 ], [ 13.82683198, 9.51395587, 23.88285451 ], [ 10.92039588, 9.61785027, 25.97011322 ], [ 13.77468641, 7.03384648, 25.28547563 ], [ 11.15499245, 7.2577891, 21.93266241 ], [ 7.94760399, 4.60074538, 16.5394096 ], [ 4.89642662, 4.18798009, 19.56153922 ], [ 5.2214522, 3.92973658, 15.07706587 ], [ 2.1702749, 3.51697139, 18.09919549 ], [ 3.72592546, 1.91777114, 17.77677419 ], [ 6.77710282, 2.33053643, 14.75464497 ], [ 0.99977373, 1.24676244, 16.31443046 ], [ 4.05095109, 1.65952773, 13.29230124 ], [ 7.47992893, 3.7752148, 22.99205869 ], [ 4.58804, 4.08701034, 25.2701654 ], [ 4.75377721, 3.1042061, 21.52971496 ], [ 1.79026271, 2.67577488, 24.60018935 ], [ 3.29672563, 0.90440725, 24.52691842 ], [ 6.30942782, 1.50500595, 21.20729367 ], [ 0.53209873, 0.42123196, 22.76707955 ], [ 3.58327604, 0.83399715, 19.74494993 ], [ 10.75365408, 9.55392845, 16.89937257 ], [ 7.70247672, 9.14116316, 19.92150219 ], [ 8.0275023, 8.88291965, 15.43702884 ], [ 4.97632499, 8.47015446, 18.45915846 ], [ 6.53197555, 6.87095422, 18.13673716 ], [ 9.58315292, 7.28371951, 15.11460794 ], [ 3.80582382, 6.19994552, 16.67439343 ], [ 6.85700119, 6.61271081, 13.65226421 ], [ 10.28597903, 8.72839787, 23.35202166 ], [ 7.39418658, 9.04018787, 25.63009025 ], [ 7.5598273, 8.05738917, 21.88967793 ], [ 4.5962166, 7.62884066, 24.96020416 ], [ 6.10281735, 5.85752533, 24.88697067 ], [ 9.11547792, 6.45818903, 21.56725664 ], [ 3.33814883, 5.37441504, 23.12704252 ], [ 6.38932613, 5.78718023, 20.1049129 ], [ 13.58228366, 4.60074538, 16.94779985 ], [ 10.5311063, 4.18798009, 19.96992947 ], [ 10.85613188, 3.92973658, 15.48545612 ], [ 7.80495457, 3.51697139, 18.50758574 ], [ 9.36060513, 1.91777114, 18.18516444 ], [ 12.4117825, 2.33053643, 15.16303522 ], [ 6.6344534, 1.24676244, 16.72282071 ], [ 9.68563077, 1.65952773, 13.70069149 ], [ 13.11460861, 3.7752148, 23.40044894 ], [ 10.22300888, 4.08684808, 25.67855311 ], [ 10.38845688, 3.1042061, 21.93810521 ], [ 7.42442761, 2.67507866, 25.00844017 ], [ 8.93145915, 0.90441874, 24.93529887 ], [ 11.9441075, 1.50500595, 21.61568392 ], [ 6.16677841, 0.42123196, 23.1754698 ], [ 9.21795571, 0.83399715, 20.15334018 ], [ 16.38833376, 9.55392845, 17.30776282 ], [ 13.33715639, 9.14116316, 20.32989244 ], [ 13.66218197, 8.88291965, 15.84541909 ], [ 10.61100467, 8.47015446, 18.86754871 ], [ 12.16665523, 6.87095422, 18.54512741 ], [ 15.21783259, 7.28371951, 15.52299819 ], [ 9.4405035, 6.19994552, 17.08278368 ], [ 12.49168086, 6.61271081, 14.06065446 ], [ 15.9206587, 8.72839787, 23.76041191 ], [ 13.02871181, 9.04028307, 26.03852077 ], [ 13.19450698, 8.05738917, 22.29806818 ], [ 10.23106099, 7.62895914, 25.36857688 ], [ 11.73745095, 5.85759299, 25.29529915 ], [ 14.75015759, 6.45818903, 21.97564689 ], [ 8.9728285, 5.37441504, 23.53543277 ], [ 12.02400581, 5.78718023, 20.51330315 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Ni32P64", "chemical_formula_reduced": "NiP2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "P" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-935050", "lattice_vectors": [ [ 11.26935935, 0, 0.8167805 ], [ 5.61210019, 9.90636615, 0.71992594 ], [ 0, 0, 39.07585672 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 96, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P" ], "system_name": "star" } ]
[ -494.26978 ]
[]
[]
[ { "cartesian_site_positions": [ [ 11.284037590026855, 7.535752296447753, 26.69660568237305 ], [ 11.192400932312013, 6.12287139892578, 26.588115692138672 ], [ 11.071354866027832, 7.994077682495117, 27.58266830444336 ], [ 11.126577377319336, 5.107985019683838, 26.510185241699215 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "N2H2", "chemical_formula_reduced": "HN", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-63", "lattice_vectors": [ [ 11.269359588623047, 0, 0.8167805075645447 ], [ 5.612100124359131, 9.906366348266602, 0.7199259400367737 ], [ 0, 0, 39.07585525512695 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "H" ], "system_name": "HNgas" } ]
[ -23.12 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.0706639289855957, 0.4471623599529266, 16.246938705444336 ], [ 0.0194864459335804, 0.03439708426594734, 19.269067764282227 ], [ 5.765439987182618, 2.717371225357055, 18.142179489135742 ], [ 3.18193769454956, 3.130136489868164, 14.711660385131836 ], [ 5.381906032562256, 4.5446343421936035, 23.134437561035156 ], [ 13.756623268127441, 4.576950550079346, 26.251323699951172 ], [ 5.322225570678711, 2.0790536403656006, 24.457145690917972 ], [ 2.714262723922729, 2.3046059608459473, 21.164308547973633 ], [ 5.876713752746582, 5.40034532546997, 16.606901168823242 ], [ 2.8255364894866943, 4.987580299377441, 19.629030227661133 ], [ 8.571490287780762, 7.670554161071777, 18.50214385986328 ], [ 5.987987995147705, 8.083319664001465, 15.071623802185059 ], [ 8.175817489624023, 9.497228622436523, 23.480560302734375 ], [ 16.48538589477539, 9.511984825134277, 26.476707458496094 ], [ 8.120979309082031, 7.002529621124267, 24.89657211303711 ], [ 5.520312786102295, 7.257789134979247, 21.524272918701175 ], [ 8.705343246459963, 0.4471623599529266, 16.65532875061035 ], [ 5.654166221618653, 0.03439708426594734, 19.677457809448242 ], [ 11.40011978149414, 2.717371225357055, 18.550569534301758 ], [ 8.816617012023928, 3.130136489868164, 15.120050430297852 ], [ 10.998750686645508, 4.533882141113281, 23.65850067138672 ], [ 8.077239990234375, 4.610146999359131, 25.697866439819336 ], [ 10.961589813232424, 1.9890936613082886, 24.96508026123047 ], [ 8.348942756652832, 2.3046059608459473, 21.57269859313965 ], [ 11.511393547058105, 5.40034532546997, 17.015291213989258 ], [ 8.460216522216797, 4.987580299377441, 20.03742218017578 ], [ 14.206170082092287, 7.670554161071777, 18.910533905029297 ], [ 11.62266731262207, 8.083319664001465, 15.480013847351074 ], [ 13.819310188293457, 9.472412109375, 23.937284469604496 ], [ 10.731432914733887, 9.7443265914917, 26.198949813842773 ], [ 13.909395217895508, 7.005208492279052, 25.221328735351562 ], [ 11.15499210357666, 7.257789134979247, 21.932662963867188 ], [ 7.947604179382323, 4.60074520111084, 16.539409637451172 ], [ 4.896426677703857, 4.1879801750183105, 19.561538696289062 ], [ 5.221452236175538, 3.9297366142272945, 15.077065467834473 ], [ 2.1702749729156494, 3.5169713497161865, 18.09919548034668 ], [ 3.7259254455566406, 1.9177711009979248, 17.77677345275879 ], [ 6.777102947235108, 2.330536365509033, 14.754645347595215 ], [ 0.9997737407684325, 1.24676239490509, 16.314430236816406 ], [ 4.05095100402832, 1.6595277786254883, 13.292301177978516 ], [ 7.479928970336913, 3.7752149105072017, 22.99205780029297 ], [ 4.553913593292236, 4.013029098510742, 25.28166389465332 ], [ 4.753777027130127, 3.104206085205078, 21.529714584350586 ], [ 1.8254026174545288, 2.656877279281616, 24.585988998413086 ], [ 3.3002922534942627, 0.8668866157531737, 24.511741638183597 ], [ 6.309427738189698, 1.505005955696106, 21.207294464111328 ], [ 0.5320987105369568, 0.4212319552898407, 22.767080307006836 ], [ 3.5832760334014893, 0.8339971303939818, 19.744949340820312 ], [ 10.753654479980469, 9.55392837524414, 16.899372100830078 ], [ 7.702476501464843, 9.141162872314453, 19.9215030670166 ], [ 8.027502059936523, 8.882919311523438, 15.437028884887695 ], [ 4.976325035095215, 8.470154762268066, 18.459157943725586 ], [ 6.531975746154785, 6.8709540367126465, 18.136737823486328 ], [ 9.583152770996094, 7.283719539642334, 15.114607810974121 ], [ 3.805823802947998, 6.199945449829102, 16.674392700195312 ], [ 6.857001304626464, 6.612710952758789, 13.652264595031738 ], [ 10.285979270935059, 8.728398323059082, 23.352022171020508 ], [ 7.342772006988525, 9.016955375671387, 25.620288848876953 ], [ 7.5598273277282715, 8.057389259338379, 21.889677047729492 ], [ 4.72348690032959, 7.538600444793701, 24.922458648681644 ], [ 6.153711795806885, 5.766655445098877, 24.929292678833008 ], [ 9.115477561950684, 6.458189010620117, 21.567256927490234 ], [ 3.3381488323211665, 5.374414920806885, 23.127042770385742 ], [ 6.389326095581054, 5.787180423736572, 20.10491371154785 ], [ 13.582283973693848, 4.60074520111084, 16.947799682617188 ], [ 10.531105995178223, 4.1879801750183105, 19.969928741455078 ], [ 10.856131553649904, 3.9297366142272945, 15.485456466674805 ], [ 7.804954528808595, 3.5169713497161865, 18.507585525512695 ], [ 9.360605239868164, 1.9177711009979248, 18.185163497924805 ], [ 12.411782264709473, 2.330536365509033, 15.16303539276123 ], [ 6.634453296661376, 1.24676239490509, 16.722820281982422 ], [ 9.685630798339844, 1.6595277786254883, 13.700691223144531 ], [ 13.114608764648438, 3.7752149105072017, 23.400449752807617 ], [ 10.070676803588867, 3.8450818061828613, 25.6906681060791 ], [ 10.388457298278809, 3.104206085205078, 21.9381046295166 ], [ 7.375452518463135, 2.688321352005005, 25.00191879272461 ], [ 8.940654754638672, 1.0425806045532227, 24.771635055541992 ], [ 11.944107055664062, 1.505005955696106, 21.615684509277344 ], [ 6.166778564453126, 0.4212319552898407, 23.17547035217285 ], [ 9.217955589294434, 0.8339971303939818, 20.153339385986328 ], [ 16.388334274291992, 9.55392837524414, 17.307762145996094 ], [ 13.337156295776367, 9.141162872314453, 20.329893112182617 ], [ 13.662181854248047, 8.882919311523438, 15.845418930053711 ], [ 10.611004829406738, 8.470154762268066, 18.8675479888916 ], [ 12.166655540466309, 6.8709540367126465, 18.545127868652344 ], [ 15.217832565307617, 7.283719539642334, 15.522997856140137 ], [ 9.440503120422363, 6.199945449829102, 17.082782745361328 ], [ 12.491681098937988, 6.612710952758789, 14.060654640197754 ], [ 15.920659065246582, 8.728398323059082, 23.760412216186523 ], [ 13.647820472717285, 9.007085800170898, 26.255474090576172 ], [ 13.194506645202637, 8.057389259338379, 22.29806900024414 ], [ 10.146685600280762, 7.777861595153808, 25.371517181396484 ], [ 11.788226127624512, 6.165878772735596, 25.212528228759766 ], [ 14.750157356262207, 6.458189010620117, 21.97564697265625 ], [ 8.97282886505127, 5.374414920806885, 23.535432815551754 ], [ 12.02400588989258, 5.787180423736572, 20.513303756713867 ], [ 12.324450492858887, 9.309538841247559, 27.20746612548828 ], [ 12.158241271972654, 5.525458812713623, 26.7299747467041 ], [ 12.170502662658691, 8.48286247253418, 27.80983543395996 ], [ 11.408136367797852, 5.240941047668457, 27.376916885375977 ] ], "chemical_formula_anonymous": "ABC16D32", "chemical_formula_descriptive": "Ni32P64N2H2", "chemical_formula_reduced": "HNNi16P32", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "Ni", "P" ], "elements_ratios": [ 0.02, 0.02, 0.32, 0.64 ], "immutable_id": "oc20-2188297", "lattice_vectors": [ [ 11.269359588623047, 0, 0.8167805075645447 ], [ 5.612100124359131, 9.906366348266602, 0.7199259400367737 ], [ 0, 0, 39.07585525512695 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 100, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "N", "N", "H", "H" ], "system_name": "HNstar" } ]
[]
[]
[]
[]
[]
HNgas + star -> HNstar
[ 2, 0, -1 ]
{ "shift": 0.015, "sites_coords": [ [ 11.28, 7.54, 26.7 ] ], "top": true }
oc20-is2re_all_val_id_data
2.598853
[]
[]
[ { "cartesian_site_positions": [ [ 3.1420875, 12.36433768, 18.00922386 ], [ 2.93821129, 8.18566731, 11.53639038 ], [ 5.99686352, 4.0489572, 14.90863047 ], [ -1.6560474, 10.26758744, 12.64683171 ], [ 1.40260489, 6.13087721, 16.01907181 ], [ 4.57976897, 2.25251338, 19.44681337 ], [ 4.5051253, 7.46245926, 14.83850306 ], [ 7.44964135, 3.5529676, 18.35619474 ], [ 1.44647301, 11.59916949, 11.46626261 ], [ 2.89434311, 2.71737515, 16.08919956 ], [ 0.42289334, 11.34430711, 18.00183558 ], [ -0.16430912, 6.85408526, 12.71695913 ], [ -4.88180946, 12.32237741, 12.48275415 ], [ -1.8711467, 8.22444388, 15.91714528 ], [ 2.08966691, 3.2824862, 19.09545681 ], [ 6.38410675, 10.17815508, 16.71655985 ], [ 6.16397341, 6.13087721, 11.70046761 ], [ 9.22262564, 1.99416711, 15.07270804 ], [ -3.24654766, 11.54115362, 15.83753029 ], [ 0.05555371, 7.89886895, 18.56184598 ], [ -0.37183654, 3.32574916, 14.1874698 ], [ 4.71265272, 10.99079536, 13.36799239 ], [ 7.85568128, 6.88451031, 16.82847766 ], [ 8.75217815, 1.40582802, 17.77175144 ], [ 4.37194721, 10.57340507, 17.95842751 ], [ 4.09215416, 6.57579081, 12.72132973 ], [ 7.15080645, 2.43908058, 16.09357017 ], [ -0.51679232, 8.77600145, 13.99019972 ], [ 2.54185991, 4.63929135, 17.36244015 ], [ 6.19648447, 1.02363968, 20.55423975 ], [ 0.99852827, 11.55869001, 15.66134498 ], [ 3.94184402, 7.33558305, 19.01225458 ], [ 3.94158717, 3.2852698, 14.06394795 ], [ -0.56682302, 12.33782306, 12.42641782 ], [ 2.49182934, 8.20111296, 15.79865824 ], [ 5.48505918, 4.37848489, 19.27384441 ], [ 4.03007441, 1.09968226, 17.28106885 ], [ 1.29645279, 9.5649019, 19.13199721 ], [ 0.97142205, 5.23639236, 13.90882877 ], [ 5.66259207, 5.97868967, 16.17494113 ], [ 8.07853911, 1.86844988, 19.96529608 ], [ 2.60393966, 10.1153999, 12.80270102 ], [ -3.7278666, 10.71250092, 13.66769384 ], [ -0.66921436, 6.57579081, 17.03993393 ], [ 2.6387414, 1.88299914, 20.71090069 ], [ 7.54387528, 8.79230663, 18.17344736 ], [ 7.30322843, 4.63929135, 13.04383595 ], [ 10.36188079, 0.50258124, 16.41607604 ], [ 8.81854914, 7.4219799, 14.71498121 ], [ -0.81978135, 3.2852698, 18.38255215 ], [ 5.75989679, 11.55869001, 11.34274078 ], [ -5.35466394, 12.33802014, 16.59243269 ], [ 7.25319786, 8.20111296, 11.48005404 ], [ 10.31185009, 4.06440285, 14.85229413 ], [ 5.84838396, 9.37310259, 14.55986201 ], [ 8.99153126, 5.26248367, 18.0369484 ], [ 8.79144293, 1.09968226, 12.96246465 ], [ -1.99384922, 10.16430401, 17.23107949 ], [ -2.27302213, 5.97868967, 12.15166778 ], [ 0.78563011, 1.84197957, 15.52390821 ], [ 1.35150997, 9.68919246, 14.48034125 ], [ 4.41016233, 5.55248236, 17.85258167 ], [ 4.29456894, 1.41577213, 12.88294423 ], [ 5.86283675, 0.74101199, 16.24325982 ], [ 3.00188725, 8.96437023, 17.95997583 ], [ 2.80418446, 4.87772222, 12.87101971 ], [ -3.87266988, 10.40716281, 18.17249149 ], [ 9.17153085, 5.55248236, 13.53397747 ], [ -0.46679958, 1.41577213, 17.20154843 ], [ 7.6811463, 9.01443233, 13.52205263 ], [ -1.96346319, 4.81475049, 17.25048717 ], [ 1.23558554, 0.23916692, 20.57616136 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "Cu24S36Si12", "chemical_formula_reduced": "Cu2S3Si", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "S", "Si" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "immutable_id": "oc20-983395", "lattice_vectors": [ [ 12.69698272, 0, -0.29533085 ], [ -6.0017112, 12.41013044, -1.77484307 ], [ 0, 0, 33.66284106 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -293.70850318 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.0227780342102046, 7.443054199218751, 19.101642608642575 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "C1", "chemical_formula_reduced": "C", "dimension_types": [ 0, 0, 0 ], "elements": [ "C" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-4", "lattice_vectors": [ [ 12.696982383728027, 0, -0.29533085227012634 ], [ -6.001711368560791, 12.410130500793457, -1.7748430967330933 ], [ 0, 0, 33.662841796875 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null } ], "species_at_sites": [ "C" ], "system_name": "Cgas" } ]
[ -7.282 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 9.092869758605955, 0.11245749890804291, 18.314579010009766 ], [ 2.93821120262146, 8.185667037963867, 11.53639030456543 ], [ 5.99686336517334, 4.048957347869874, 14.908630371093748 ], [ -1.6560473442077637, 10.267587661743164, 12.646831512451172 ], [ 1.4026049375534055, 6.130877017974854, 16.019071578979492 ], [ 4.673774242401123, 2.289799690246582, 20.069408416748047 ], [ 4.505125522613525, 7.462459087371826, 14.838502883911131 ], [ 7.393726348876954, 3.6036236286163335, 18.211757659912106 ], [ 1.4464730024337769, 11.599169731140137, 11.466262817382812 ], [ 2.894343137741089, 2.7173750400543217, 16.08919906616211 ], [ -0.6789200305938713, 11.971196174621582, 17.84819412231445 ], [ -0.16430912911891948, 6.854085445404053, 12.716958999633789 ], [ -4.881809234619141, 12.32237720489502, 12.48275375366211 ], [ -1.8738143444061273, 8.317322731018066, 15.934762954711914 ], [ 2.3354978561401367, 3.4277191162109375, 19.239875793457028 ], [ 6.479166507720946, 10.315028190612793, 16.65118026733398 ], [ 6.163973331451417, 6.130877017974854, 11.700468063354492 ], [ 9.222625732421875, 1.9941670894622805, 15.07270812988281 ], [ -3.243491649627685, 11.537769317626953, 15.803102493286131 ], [ 0.9499136209487912, 5.9781880378723145, 18.645811080932617 ], [ -0.3718365430831911, 3.3257491588592534, 14.187469482421873 ], [ 4.712652683258057, 10.990795135498047, 13.367992401123047 ], [ 8.120902061462402, 7.0973968505859375, 16.902530670166012 ], [ 10.14956283569336, 2.466625452041626, 19.274044036865234 ], [ 4.314753532409666, 10.929601669311523, 17.716630935668945 ], [ 4.092154026031495, 6.575790882110596, 12.721329689025877 ], [ 7.150806427001952, 2.4390804767608643, 16.093570709228516 ], [ -0.5167922973632814, 8.776001930236816, 13.990200042724608 ], [ 2.5418598651885986, 4.639291286468506, 17.362440109252926 ], [ 6.445326328277589, 1.0612351894378662, 20.78302574157715 ], [ 0.9985282421112063, 11.558690071105957, 15.66134452819824 ], [ 3.776257276535034, 7.511524200439453, 18.942745208740234 ], [ 3.9415872097015376, 3.2852697372436523, 14.063947677612303 ], [ -0.5668230056762698, 12.337822914123535, 12.426417350769041 ], [ 2.49182939529419, 8.201112747192383, 15.79865837097168 ], [ 5.46340560913086, 4.428763389587403, 19.2985897064209 ], [ 4.030074596405029, 1.0996822118759157, 17.281068801879883 ], [ 1.4044791460037234, 9.043001174926758, 19.074148178100582 ], [ 0.9714220762252804, 5.236392498016357, 13.908828735351562 ], [ 5.662591934204102, 5.978689670562744, 16.174942016601562 ], [ 8.066800117492676, 1.7942912578582764, 19.460798263549805 ], [ 2.6039397716522212, 10.115400314331055, 12.802700996398924 ], [ -3.7278666496276855, 10.71250057220459, 13.667694091796875 ], [ -0.669214367866516, 6.575790882110596, 17.039934158325195 ], [ 2.5529320240020748, 2.060230970382691, 20.931167602539062 ], [ 7.494553565979004, 8.907286643981934, 18.18661117553711 ], [ 7.3032283782958975, 4.639291286468506, 13.043835639953613 ], [ 10.361881256103516, 0.5025812387466431, 16.41607666015625 ], [ 8.818549156188965, 7.421979904174806, 14.71498107910156 ], [ -0.8197813630104064, 3.2852697372436523, 18.382551193237305 ], [ 5.759896755218505, 11.558690071105957, 11.342741012573242 ], [ 0.7274400591850281, 0.06147047877311707, 18.43644905090332 ], [ 7.25319766998291, 8.201112747192383, 11.480053901672363 ], [ 10.311850547790527, 4.064403057098389, 14.852293968200684 ], [ 5.848383903503417, 9.373102188110352, 14.55986213684082 ], [ 8.996212005615234, 5.306723117828369, 18.037054061889645 ], [ 8.79144287109375, 1.0996822118759157, 12.962464332580565 ], [ -2.0708296298980713, 10.24205207824707, 17.355388641357422 ], [ -2.273022174835205, 5.978689670562744, 12.151667594909668 ], [ 0.7856301069259644, 1.8419796228408813, 15.523908615112305 ], [ 1.3515099287033079, 9.689192771911623, 14.4803409576416 ], [ 4.4101624488830575, 5.5524821281433105, 17.85258102416992 ], [ 4.294569015502929, 1.4157720804214478, 12.882944107055662 ], [ 5.862836837768556, 0.7410119771957397, 16.24325942993164 ], [ 3.1005737781524654, 9.300028800964357, 17.69970893859863 ], [ 2.8041844367980953, 4.8777222633361825, 12.871019363403319 ], [ -3.9711863994598384, 10.61332893371582, 18.340614318847656 ], [ 9.171530723571776, 5.5524821281433105, 13.533977508544922 ], [ -0.4667995870113372, 1.4157720804214478, 17.201547622680664 ], [ 7.681146144866943, 9.014431953430176, 13.522052764892576 ], [ -1.999256610870361, 4.886953353881836, 17.181591033935547 ], [ 1.0159127712249756, 0.45661064982414246, 20.778831481933594 ], [ 2.006010055541992, 7.420506000518799, 19.267019271850586 ] ], "chemical_formula_anonymous": "AB12C24D36", "chemical_formula_descriptive": "Cu24S36Si12C1", "chemical_formula_reduced": "CCu24S36Si12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "S", "Si" ], "elements_ratios": [ 0.0136986301369863, 0.3287671232876712, 0.4931506849315068, 0.1643835616438356 ], "immutable_id": "oc20-1616394", "lattice_vectors": [ [ 12.696982383728027, 0, -0.29533085227012634 ], [ -6.001711368560791, 12.410130500793457, -1.7748430967330933 ], [ 0, 0, 33.662841796875 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C" ], "system_name": "Cstar" } ]
[]
[]
[]
[]
[]
Cgas + star -> Cstar
[ 2, 1, 1 ]
{ "shift": 0.154, "sites_coords": [ [ 2.02, 7.44, 19.1 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.431294
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.4695241451263423, 3.089175701141358, 24.689603805541992 ], [ 3.3928616046905518, 3.234740018844605, 23.279165267944336 ], [ 3.512739419937134, 4.280176639556885, 25.550155639648438 ], [ 3.505670309066772, 1.7474849224090578, 25.289152145385742 ], [ 3.5689904689788814, 3.9778261184692387, 26.57500648498535 ], [ 2.6279609203338623, 4.862359523773194, 25.3980712890625 ], [ 4.3727216720581055, 4.86721134185791, 25.303737640380856 ], [ 3.5630071163177486, 1.8341583013534548, 26.354093551635742 ], [ 4.362536907196044, 1.218301057815552, 24.927705764770508 ], [ 2.6177759170532227, 1.2134494781494143, 25.022037506103516 ], [ 3.3188986778259273, 3.375178813934326, 21.918392181396484 ] ], "chemical_formula_anonymous": "AB2C2D6", "chemical_formula_descriptive": "N2C2H6O1", "chemical_formula_reduced": "C2H6N2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "N", "O" ], "elements_ratios": [ 0.18181818181818182, 0.5454545454545454, 0.18181818181818182, 0.09090909090909091 ], "immutable_id": "oc20-59", "lattice_vectors": [ [ 10.999269485473633, 0, -0.688869059085846 ], [ 0, 14.201884269714355, 0 ], [ 0, 0, 32.9462776184082 ] ], "nelements": 4, "nperiodic_dimensions": 0, "nsites": 11, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "C", "C", "H", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H6N2Ogas" } ]
[ -58.796 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.6014885902404785, 0, 11.897228240966797 ], [ 0.01845952495932579, 7.100942134857178, 17.675304412841797 ], [ 3.2436907291412354, 4.117854118347168, 20.442981719970703 ], [ 2.309973955154419, 3.550471067428589, 14.786266326904297 ], [ 1.866845369338989, 1.0113086700439453, 17.51302146911621 ], [ 0.9502395391464232, 1.0113086700439453, 12.07938003540039 ], [ 10.857154846191404, 8.212580680847168, 20.22678565979004 ], [ 5.255329608917236, 6.089633464813233, 15.494072914123533 ], [ 5.244558334350586, 4.250362396240234, 20.907669067382812 ], [ 4.158360004425048, 2.5391623973846436, 14.623983383178711 ], [ 2.9638149738311763, 4.561779975891114, 18.38311004638672 ], [ 2.0472092628479, 4.561779975891114, 12.949469566345215 ], [ 4.6014885902404785, 7.100942134857178, 11.897228240966797 ], [ 0.01845952495932579, 0, 17.675304412841797 ], [ 3.214499711990356, 10.73601531982422, 20.252614974975582 ], [ 2.309973955154419, 10.651413917541504, 14.786266326904297 ], [ 1.866845369338989, 8.112251281738281, 17.51302146911621 ], [ 0.9502395391464232, 8.112251281738281, 12.07938003540039 ], [ 10.879268646240234, 1.0851248502731323, 20.17709732055664 ], [ 5.255329608917236, 13.190575599670412, 15.494072914123533 ], [ 4.978902339935302, 9.654341697692873, 20.11557388305664 ], [ 4.158360004425048, 9.640105247497559, 14.623983383178711 ], [ 2.9638149738311763, 11.662722587585451, 18.38311004638672 ], [ 2.0472092628479, 11.662722587585451, 12.949469566345215 ], [ 10.101123809814453, 0, 11.552793502807617 ], [ 5.518094539642334, 7.100942134857178, 17.330869674682614 ], [ 8.744474411010742, 3.7355122566223153, 20.004114151000977 ], [ 7.809608936309814, 3.550471067428589, 14.441831588745117 ], [ 7.366480350494385, 1.0113086700439453, 17.16858673095703 ], [ 6.449874401092528, 1.0113086700439453, 11.734945297241211 ], [ 5.642518043518066, 6.286617279052734, 21.331375122070312 ], [ 10.754964828491211, 6.089633464813233, 15.149638175964354 ], [ 10.690159797668455, 3.1481962203979497, 20.38851547241211 ], [ 9.657994270324705, 2.5391623973846436, 14.279548645019531 ], [ 8.463449478149412, 4.561779975891114, 18.03867530822754 ], [ 7.546844005584717, 4.561779975891114, 12.605034828186035 ], [ 10.101123809814453, 7.100942134857178, 11.552793502807617 ], [ 5.518094539642334, 0, 17.330869674682614 ], [ 8.633834838867188, 10.818356513977053, 19.999277114868164 ], [ 7.809608936309814, 10.651413917541504, 14.441831588745117 ], [ 7.366480350494385, 8.112251281738281, 17.16858673095703 ], [ 6.449874401092528, 8.112251281738281, 11.734945297241211 ], [ 5.535478591918945, 0.7629059553146363, 20.66980743408203 ], [ 10.754964828491211, 13.190575599670412, 15.149638175964354 ], [ 10.57213020324707, 10.268360137939453, 20.476139068603516 ], [ 9.657994270324705, 9.640105247497559, 14.279548645019531 ], [ 8.463449478149412, 11.662722587585451, 18.03867530822754 ], [ 7.546844005584717, 11.662722587585451, 12.605034828186035 ], [ 2.986753463745117, 14.182834625244142, 20.0770263671875 ], [ 2.4501788616180415, 0, 14.609501838684082 ], [ 4.741693496704101, 3.550471067428589, 11.720464706420898 ], [ 0.15866424143314362, 3.550471067428589, 17.498538970947266 ], [ 3.079583406448364, 7.331754684448243, 20.08389663696289 ], [ 2.4501788616180415, 7.100942134857178, 14.609501838684082 ], [ 4.741693496704101, 10.651413917541504, 11.720464706420898 ], [ 0.15866424143314362, 10.651413917541504, 17.498538970947266 ], [ 8.021855354309082, 14.14064407348633, 19.832523345947266 ], [ 7.949813842773437, 0, 14.265067100524902 ], [ 10.241328239440918, 3.550471067428589, 11.376029968261719 ], [ 5.658298969268799, 3.550471067428589, 17.15410614013672 ], [ 8.139378547668457, 6.923612594604493, 19.76734733581543 ], [ 7.949813842773437, 7.100942134857178, 14.265067100524902 ], [ 10.241328239440918, 10.651413917541504, 11.376029968261719 ], [ 5.658298969268799, 10.651413917541504, 17.15410614013672 ], [ 3.0957796573638916, 3.182367324829102, 25.237159729003906 ], [ 2.211869239807129, 3.4219999313354497, 24.23649787902832 ], [ 3.698156118392944, 4.259827136993409, 26.020629882812496 ], [ 3.5060584545135494, 1.7973455190658572, 25.421979904174805 ], [ 3.9483494758605953, 3.8751044273376465, 27.021711349487305 ], [ 2.9744644165039062, 5.086946964263916, 26.090753555297848 ], [ 4.615092754364013, 4.6411991119384775, 25.53276824951172 ], [ 3.2744588851928706, 1.4556829929351809, 26.447240829467773 ], [ 4.589548587799072, 1.6821322441101076, 25.240619659423828 ], [ 2.953706979751587, 1.183343529701233, 24.695974349975586 ], [ 1.9433552026748657, 4.6297926902771005, 24.044185638427734 ] ], "chemical_formula_anonymous": "AB2C2D6E16F48", "chemical_formula_descriptive": "S48Sr16N2C2H6O1", "chemical_formula_reduced": "C2H6N2OS48Sr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "N", "O", "S", "Sr" ], "elements_ratios": [ 0.02666666666666667, 0.08, 0.02666666666666667, 0.013333333333333334, 0.64, 0.21333333333333335 ], "immutable_id": "oc20-1312941", "lattice_vectors": [ [ 10.999269485473633, 0, -0.688869059085846 ], [ 0, 14.201884269714355, 0 ], [ 0, 0, 32.9462776184082 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 75, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "N", "N", "C", "C", "H", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H6N2Ostar" } ]
[]
[]
[]
[]
[]
C2H6N2Ogas + star -> C2H6N2Ostar
[ 1, 1, 0 ]
{ "shift": 0.175, "sites_coords": [ [ 3.32, 3.38, 21.92 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.194423
[]
[]
[ { "cartesian_site_positions": [ [ 1.36824641, 7.992173, 14.69773312 ], [ 4.09933659, 1.69421726, 15.44971354 ], [ 1.36690226, 7.13185312, 11.09123484 ], [ 4.10070677, 3.02986822, 11.598869 ], [ 1.36690226, 4.42170619, 13.75141614 ], [ 4.100513, 5.33201371, 16.44772434 ], [ 1.36690226, 0.65915448, 10.06529831 ], [ 4.10070677, 9.50256686, 12.62480553 ], [ 6.8359099, 7.99221528, 14.69765851 ], [ 9.56690614, 1.69416604, 15.44971147 ], [ 6.83451129, 7.13185312, 11.09123484 ], [ 9.5683158, 3.02986822, 11.598869 ], [ 6.83451129, 4.42170619, 13.75141614 ], [ 9.56812619, 5.33199461, 16.44790805 ], [ 6.83451129, 0.65915448, 10.06529831 ], [ 9.5683158, 9.50256686, 12.62480553 ], [ 1.36690226, 1.14732266, 13.37860749 ], [ 4.10397684, 8.56979644, 16.11240439 ], [ 1.36360901, 3.20165659, 16.63521091 ], [ 4.10070677, 6.22818333, 12.99761418 ], [ 6.83451129, 1.14732266, 13.37860749 ], [ 9.57155438, 8.56972582, 16.11251527 ], [ 6.83131963, 3.20163017, 16.63525219 ], [ 9.5683158, 6.22818333, 12.99761418 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Ca16In8", "chemical_formula_reduced": "Ca2In", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ca", "In" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-740240", "lattice_vectors": [ [ 10.93521806, 0, 0 ], [ 0, 10.16172134, 0 ], [ 0, 0, 29.48894264 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 24, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "In", "In", "In", "In", "In", "In", "In", "In" ], "system_name": "star" } ]
[ -44.28949704 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.1790819168090825, 8.84150218963623, 17.24555206298828 ], [ 2.047654151916504, 9.889212608337402, 17.418552398681637 ], [ 1.2231428623199463, 8.36144733428955, 17.220495223999023 ], [ 3.496265172958374, 7.902551174163818, 19.004955291748047 ], [ 2.9616761207580566, 8.283631324768065, 18.290887832641598 ] ], "chemical_formula_anonymous": "ABC3", "chemical_formula_descriptive": "C1H3O1", "chemical_formula_reduced": "CH3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2, 0.6, 0.2 ], "immutable_id": "oc20-14", "lattice_vectors": [ [ 10.93521785736084, 0, 0 ], [ 0, 10.161721229553223, 0 ], [ 0, 0, 29.488943099975586 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "H", "O" ], "system_name": "CH3Ogas" } ]
[ -24.917 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.428575396537781, 8.030110359191895, 14.776609420776367 ], [ 4.077613353729248, 1.8084300756454466, 15.382134437561032 ], [ 1.366902232170105, 7.131853103637694, 11.091235160827635 ], [ 4.100706577301026, 3.0298681259155273, 11.598869323730467 ], [ 1.366902232170105, 4.421706199645996, 13.751416206359862 ], [ 4.111763954162598, 5.400502681732178, 16.531970977783203 ], [ 1.366902232170105, 0.6591544747352599, 10.065298080444336 ], [ 4.100706577301026, 9.502567291259766, 12.624805450439453 ], [ 6.834967613220216, 7.965608119964599, 14.623411178588865 ], [ 9.539695739746094, 1.641194224357605, 15.457983970642088 ], [ 6.8345112800598145, 7.131853103637694, 11.091235160827635 ], [ 9.568315505981447, 3.0298681259155273, 11.598869323730467 ], [ 6.8345112800598145, 4.421706199645996, 13.751416206359862 ], [ 9.525453567504885, 5.280458927154541, 16.425352096557617 ], [ 6.8345112800598145, 0.6591544747352599, 10.065298080444336 ], [ 9.568315505981447, 9.502567291259766, 12.624805450439453 ], [ 1.366902232170105, 1.147322654724121, 13.378607749938963 ], [ 4.247986793518066, 8.721787452697752, 16.083978652954098 ], [ 1.3168741464614868, 3.168372631072998, 16.619369506835938 ], [ 4.100706577301026, 6.2281832695007315, 12.997613906860352 ], [ 6.8345112800598145, 1.147322654724121, 13.378607749938963 ], [ 9.548027992248537, 8.507652282714844, 16.03605079650879 ], [ 6.818394184112549, 3.1648197174072266, 16.6213436126709 ], [ 9.568315505981447, 6.2281832695007315, 12.997613906860352 ], [ 2.689486503601074, 7.895472526550292, 17.724332809448242 ], [ 2.881137371063233, 8.657246589660645, 18.50233268737793 ], [ 1.5949846506118774, 7.885446548461913, 17.534103393554688 ], [ 2.459251642227173, 6.287621021270752, 18.958154678344723 ], [ 3.087486267089844, 6.571587085723877, 18.266904830932614 ] ], "chemical_formula_anonymous": "ABC3D8E16", "chemical_formula_descriptive": "Ca16In8C1H3O1", "chemical_formula_reduced": "CCa16H3In8O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "In", "O" ], "elements_ratios": [ 0.034482758620689655, 0.5517241379310345, 0.10344827586206896, 0.27586206896551724, 0.034482758620689655 ], "immutable_id": "oc20-740240", "lattice_vectors": [ [ 10.93521785736084, 0, 0 ], [ 0, 10.161721229553223, 0 ], [ 0, 0, 29.488943099975586 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 29, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "In", "In", "In", "In", "In", "In", "In", "In", "C", "H", "H", "H", "O" ], "system_name": "CH3Ostar" } ]
[]
[]
[]
[]
[]
CH3Ogas + star -> CH3Ostar
[ 0, 1, 0 ]
{ "shift": 0.199, "sites_coords": [ [ 2.18, 8.84, 17.25 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.983711
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.867933750152588, 3.6377134323120117, 26.008018493652344 ], [ 3.867933750152588, 4.7197394371032715, 27.075548171997074 ], [ 3.867933750152588, 1.3333747386932373, 26.64214897155762 ], [ 3.867933750152588, 6.421082973480225, 28.754096984863285 ], [ 3.867933750152588, 2.268608331680298, 26.3847827911377 ], [ 3.867933750152588, 5.73057985305786, 28.072845458984375 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C2H2O2", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-32", "lattice_vectors": [ [ 11.603801727294922, 0, 0 ], [ 0, 10.596268653869629, 4.760733127593994 ], [ 0, 0, 37.9605598449707 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O", "O" ], "system_name": "CHOgas" } ]
[ -35.926 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 7.0641794204711905, 19.781566619873047 ], [ 0.03439355269074439, 0.021533632650971413, 22.83587074279785 ], [ 0, 3.5320897102355953, 21.358036041259766 ], [ 1.8871665000915525, 7.0725951194763175, 24.49587059020996 ], [ 1.9339669942855833, 0, 18.189435958862305 ], [ 1.9339669942855833, 3.5320897102355953, 16.612966537475586 ], [ 3.867933750152588, 7.0641794204711905, 19.781566619873047 ], [ 3.8682627677917476, 10.560441017150877, 27.630298614501953 ], [ 3.867933750152588, 3.5320897102355953, 21.358036041259766 ], [ 5.8485236167907715, 7.0726237297058105, 24.49571990966797 ], [ 5.801900863647461, 0, 18.189435958862305 ], [ 5.801900863647461, 3.5320897102355953, 16.612966537475586 ], [ 7.735867500305176, 7.0641794204711905, 19.781566619873047 ], [ 7.701323509216308, 0.021895918995141983, 22.835756301879883 ], [ 7.735867500305176, 3.5320897102355953, 21.358036041259766 ], [ 9.669935226440428, 7.036171913146973, 24.524877548217773 ], [ 9.66983413696289, 0, 18.189435958862305 ], [ 9.66983413696289, 3.5320897102355953, 16.612966537475586 ], [ 1.9339669942855833, 5.2981343269348145, 20.569801330566406 ], [ 1.9339669942855833, 8.83022403717041, 18.993331909179688 ], [ 1.930311322212219, 1.765712022781372, 22.181819915771484 ], [ 1.9339669942855833, 7.9472017288208, 21.759984970092773 ], [ 1.9339669942855833, 0.8830223679542542, 15.42278289794922 ], [ 1.9407966136932373, 4.419816970825195, 23.27897644042969 ], [ 0, 6.181157112121582, 22.548219680786133 ], [ 0, 9.71324634552002, 20.971750259399414 ], [ 0.051156751811504364, 2.4433038234710693, 24.12508583068848 ], [ 0, 8.83022403717041, 23.7384033203125 ], [ 0, 1.7660448551177976, 17.401201248168945 ], [ 0.01947048306465149, 5.007458686828613, 25.08378028869629 ], [ 11.585874557495117, 7.955328941345214, 26.446073532104492 ], [ 0, 0.8830223679542542, 20.1678524017334 ], [ 0, 4.415112018585205, 18.59138298034668 ], [ 1.938123345375061, 9.671375274658203, 25.731149673461914 ], [ 1.9339669942855833, 2.6490671634674072, 19.37961769104004 ], [ 1.9339669942855833, 6.181157112121582, 17.803150177001953 ], [ 5.801900863647461, 5.2981343269348145, 20.569801330566406 ], [ 5.801900863647461, 8.83022403717041, 18.993331909179688 ], [ 5.805753707885742, 1.7656042575836182, 22.181880950927734 ], [ 5.801900863647461, 7.9472017288208, 21.759984970092773 ], [ 5.801900863647461, 0.8830223679542542, 15.42278289794922 ], [ 5.794958591461182, 4.419907569885254, 23.2790584564209 ], [ 3.867933750152588, 6.181157112121582, 22.548219680786133 ], [ 3.867933750152588, 9.71324634552002, 20.971750259399414 ], [ 3.867597103118896, 2.4350709915161133, 24.204938888549805 ], [ 3.867933750152588, 8.83022403717041, 23.7384033203125 ], [ 3.867933750152588, 1.7660448551177976, 17.401201248168945 ], [ 3.8679096698760986, 5.362054824829102, 25.200088500976566 ], [ 3.867820024490356, 7.922582149505615, 26.453699111938477 ], [ 3.867933750152588, 0.8830223679542542, 20.1678524017334 ], [ 3.867933750152588, 4.415112018585205, 18.59138298034668 ], [ 5.797791481018066, 9.671141624450684, 25.731065750122074 ], [ 5.801900863647461, 2.6490671634674072, 19.37961769104004 ], [ 5.801900863647461, 6.181157112121582, 17.803150177001953 ], [ 9.66983413696289, 5.2981343269348145, 20.569801330566406 ], [ 9.66983413696289, 8.83022403717041, 18.993331909179688 ], [ 9.669610023498535, 1.7592469453811646, 22.264150619506836 ], [ 9.66983413696289, 7.9472017288208, 21.759984970092773 ], [ 9.66983413696289, 0.8830223679542542, 15.42278289794922 ], [ 9.669794082641602, 4.376657485961914, 23.2996883392334 ], [ 7.735867500305176, 6.181157112121582, 22.548219680786133 ], [ 7.735867500305176, 9.71324634552002, 20.971750259399414 ], [ 7.68467378616333, 2.4433746337890625, 24.12507438659668 ], [ 7.735867500305176, 8.83022403717041, 23.7384033203125 ], [ 7.735867500305176, 1.7660448551177976, 17.401201248168945 ], [ 7.716280460357666, 5.007806777954102, 25.08387565612793 ], [ 7.75383186340332, 7.955245971679687, 26.445983886718754 ], [ 7.735867500305176, 0.8830223679542542, 20.1678524017334 ], [ 7.735867500305176, 4.415112018585205, 18.59138298034668 ], [ 9.669708251953125, 9.706433296203613, 25.746305465698242 ], [ 9.66983413696289, 2.6490671634674072, 19.37961769104004 ], [ 9.66983413696289, 6.181157112121582, 17.803150177001953 ], [ 3.868078231811523, 3.3154520988464355, 26.02009391784668 ], [ 3.867987155914306, 3.8842258453369136, 27.13343620300293 ], [ 3.870797872543335, 0.3345882296562195, 25.714792251586914 ], [ 3.867861032485962, 5.420987129211425, 28.22584342956543 ], [ 3.8665862083435054, 0.6308419108390808, 24.79016876220703 ], [ 3.867963314056396, 4.427454948425293, 28.324695587158207 ] ], "chemical_formula_anonymous": "ABCD9E27", "chemical_formula_descriptive": "Ti18Al54C2H2O2", "chemical_formula_reduced": "Al27CHOTi9", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "C", "H", "O", "Ti" ], "elements_ratios": [ 0.6923076923076923, 0.02564102564102564, 0.02564102564102564, 0.02564102564102564, 0.23076923076923078 ], "immutable_id": "oc20-1882141", "lattice_vectors": [ [ 11.603801727294922, 0, 0 ], [ 0, 10.596268653869629, 4.760733127593994 ], [ 0, 0, 37.9605598449707 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "C", "C", "H", "H", "O", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.083, "sites_coords": [ [ 3.87, 3.64, 26.01 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.818801
[]
[]
[ { "cartesian_site_positions": [ [ 6.68698883, 2.92017106, 19.57574992 ], [ 4.18618131, 2.88778454, 21.13052901 ], [ 4.66553597, 0.13104212, 19.25697071 ], [ 6.6276478, 0.19955357, 21.37434096 ], [ 9.8941475, 5.28326892, 15.82172315 ], [ 1.19850485, 5.28326892, 13.98977993 ], [ 0.91597155, 2.54546085, 16.10425633 ], [ 10.1766808, 2.54546085, 13.70724675 ], [ 10.78632598, 3.95080665, 18.91947932 ], [ 0.32712454, 4.00690871, 21.78065251 ], [ 4.01372772, 1.21299857, 15.21207796 ], [ 7.07892463, 1.21299857, 14.59942512 ], [ 5.85265254, 4.26261758, 16.43835005 ], [ 5.23999981, 4.26261758, 13.37315303 ], [ 1.51891367, 1.5022158, 20.17907628 ], [ 9.58252495, 1.4692274, 20.70752525 ], [ 7.9378531, 0.05495153, 18.46774869 ], [ 3.15479925, 0.05495153, 11.34375439 ], [ 3.56199709, 2.79275961, 18.06055095 ], [ 7.53065526, 2.79275961, 11.75095246 ], [ 8.70112542, 2.68285654, 16.89008068 ], [ 2.39152693, 2.68285654, 12.9214224 ], [ 1.98432908, 5.42066462, 17.29727841 ], [ 9.10832327, 5.42066462, 12.51422467 ], [ 6.68699094, 8.39578754, 19.57574858 ], [ 4.18618108, 8.36340091, 21.13052868 ], [ 4.66553719, 5.60665706, 19.25697038 ], [ 6.62764935, 5.67516896, 21.3743413 ], [ 9.8941475, 10.75888507, 15.82172315 ], [ 1.19850485, 10.75888507, 13.98977993 ], [ 0.91597155, 8.021077, 16.10425633 ], [ 10.1766808, 8.021077, 13.70724675 ], [ 10.78632598, 9.4264228, 18.91947932 ], [ 0.32712221, 9.48252563, 21.78064984 ], [ 4.01372772, 6.68861472, 15.21207796 ], [ 7.07892463, 6.68861472, 14.59942512 ], [ 5.85265254, 9.73823373, 16.43835005 ], [ 5.23999981, 9.73823373, 13.37315303 ], [ 1.51891245, 6.97783392, 20.17907661 ], [ 9.58252439, 6.94484596, 20.70752591 ], [ 7.9378531, 5.53056768, 18.46774869 ], [ 3.15479925, 5.53056768, 11.34375439 ], [ 3.56199709, 8.26837576, 18.06055095 ], [ 7.53065526, 8.26837576, 11.75095246 ], [ 8.70112542, 8.15847269, 16.89008068 ], [ 2.39152693, 8.15847269, 12.9214224 ], [ 1.98432908, 10.89628077, 17.29727841 ], [ 9.10832327, 10.89628077, 12.51422467 ], [ 10.62337936, 1.16116047, 18.17628304 ], [ 0.46927299, 1.16116047, 11.63522004 ], [ 3.27053155, 3.89896855, 15.37502448 ], [ 7.8221208, 3.89896855, 14.4364786 ], [ 6.01559917, 1.5766476, 17.18154633 ], [ 5.07705318, 1.5766476, 12.62995708 ], [ 2.24549482, 4.30263612, 19.91499706 ], [ 8.85215443, 4.21234496, 20.96217749 ], [ 10.62337936, 6.63677662, 18.17628304 ], [ 0.46927299, 6.63677662, 11.63522004 ], [ 3.27053155, 9.3745847, 15.37502448 ], [ 7.8221208, 9.3745847, 14.4364786 ], [ 6.01559917, 7.05226375, 17.18154633 ], [ 5.07705318, 7.05226375, 12.62995708 ], [ 2.24549471, 9.77825161, 19.91499772 ], [ 8.85215621, 9.68796089, 20.96217749 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Si16Zr48", "chemical_formula_reduced": "SiZr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Si", "Zr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-1043128", "lattice_vectors": [ [ 11.09265235, 0, 0 ], [ 0, 10.9512323, 0 ], [ 0, 0, 33.27795705 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -477.53951439 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.358523845672607, 3.8541572093963627, 23.325281143188477 ], [ 7.502606391906738, 3.3955843448638916, 21.883285522460938 ], [ 9.299838066101074, 5.092723846435547, 23.965087890625 ], [ 9.084227561950684, 1.722353458404541, 22.524280548095703 ], [ 7.253983497619629, 3.000729560852051, 23.962173461914062 ], [ 6.4925193786621085, 4.475871562957764, 23.416975021362305 ], [ 6.693455696105957, 2.70525074005127, 21.999967575073242 ], [ 8.511940956115723, 4.5900421142578125, 23.70541763305664 ], [ 8.442314147949219, 2.401447057723999, 22.264127731323242 ] ], "chemical_formula_anonymous": "A2B2C5", "chemical_formula_descriptive": "C2H5O2", "chemical_formula_reduced": "C2H5O2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ], "immutable_id": "oc20-56", "lattice_vectors": [ [ 11.092652320861816, 0, 0 ], [ 0, 10.951231956481934, 0 ], [ 0, 0, 33.277957916259766 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 9, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H", "O", "O" ], "system_name": "C2H5O2gas" } ]
[ -46.357 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.6845703125, 2.946493625640869, 19.587535858154297 ], [ 4.196432590484619, 2.955232858657837, 21.143001556396484 ], [ 4.662637710571289, 0.17160822451114657, 19.292430877685547 ], [ 6.730568408966064, 0.07672750949859619, 21.493097305297855 ], [ 9.894147872924805, 5.283268928527832, 15.821722984313965 ], [ 1.1985048055648804, 5.283268928527832, 13.989779472351074 ], [ 0.915971577167511, 2.5454609394073486, 16.10425567626953 ], [ 10.176680564880371, 2.5454609394073486, 13.707246780395508 ], [ 10.78632640838623, 3.950806617736817, 18.919479370117188 ], [ 0.4192261695861816, 3.954518556594849, 21.78078269958496 ], [ 4.01372766494751, 1.212998628616333, 15.212078094482422 ], [ 7.078924655914307, 1.212998628616333, 14.599425315856934 ], [ 5.8526525497436515, 4.262617588043213, 16.438350677490234 ], [ 5.239999771118164, 4.262617588043213, 13.373152732849123 ], [ 1.5477856397628784, 1.4839564561843874, 20.1757755279541 ], [ 9.588515281677246, 1.3494230508804324, 20.86660194396973 ], [ 7.9378533363342285, 0.05495152994990349, 18.467748641967773 ], [ 3.154799222946167, 0.05495152994990349, 11.343754768371582 ], [ 3.561997175216675, 2.792759656906128, 18.060550689697266 ], [ 7.530655384063721, 2.792759656906128, 11.750952720642092 ], [ 8.701125144958496, 2.682856559753418, 16.89008140563965 ], [ 2.391526937484741, 2.682856559753418, 12.921422004699707 ], [ 1.9843291044235227, 5.4206647872924805, 17.297279357910156 ], [ 9.108323097229004, 5.4206647872924805, 12.514225006103516 ], [ 6.672192096710205, 8.42491340637207, 19.501401901245117 ], [ 4.199084281921387, 8.371977806091309, 21.135053634643555 ], [ 4.63157320022583, 5.636615753173828, 19.22576904296875 ], [ 6.647652626037598, 5.829362869262695, 21.35662078857422 ], [ 9.894147872924805, 10.758885383605959, 15.821722984313965 ], [ 1.1985048055648804, 10.758885383605959, 13.989779472351074 ], [ 0.915971577167511, 8.021077156066896, 16.10425567626953 ], [ 10.176680564880371, 8.021077156066896, 13.707246780395508 ], [ 10.78632640838623, 9.426423072814943, 18.919479370117188 ], [ 0.3337915539741516, 9.468777656555176, 21.772262573242188 ], [ 4.01372766494751, 6.68861484527588, 15.212078094482422 ], [ 7.078924655914307, 6.68861484527588, 14.599425315856934 ], [ 5.8526525497436515, 9.73823356628418, 16.438350677490234 ], [ 5.239999771118164, 9.73823356628418, 13.373152732849123 ], [ 1.5293241739273071, 6.969521999359132, 20.172237396240234 ], [ 9.623502731323242, 6.899765968322755, 20.683263778686523 ], [ 7.9378533363342285, 5.530567646026612, 18.467748641967773 ], [ 3.154799222946167, 5.530567646026612, 11.343754768371582 ], [ 3.561997175216675, 8.268375396728516, 18.060550689697266 ], [ 7.530655384063721, 8.268375396728516, 11.750952720642092 ], [ 8.701125144958496, 8.158473014831543, 16.89008140563965 ], [ 2.391526937484741, 8.158473014831543, 12.921422004699707 ], [ 1.9843291044235227, 10.896281242370605, 17.297279357910156 ], [ 9.108323097229004, 10.896281242370605, 12.514225006103516 ], [ 10.623379707336426, 1.1611604690551758, 18.176282882690433 ], [ 0.46927300095558167, 1.1611604690551758, 11.63521957397461 ], [ 3.27053165435791, 3.898968458175659, 15.375024795532227 ], [ 7.822120666503906, 3.898968458175659, 14.436478614807129 ], [ 6.015599250793457, 1.5766476392745974, 17.181547164916992 ], [ 5.077053070068359, 1.5766476392745974, 12.62995719909668 ], [ 2.24401593208313, 4.302273750305176, 19.8899040222168 ], [ 8.874711990356445, 4.255845546722412, 21.018497467041016 ], [ 10.623379707336426, 6.636776447296143, 18.176282882690433 ], [ 0.46927300095558167, 6.636776447296143, 11.63521957397461 ], [ 3.27053165435791, 9.374585151672363, 15.375024795532227 ], [ 7.822120666503906, 9.374585151672363, 14.436478614807129 ], [ 6.015599250793457, 7.0522637367248535, 17.181547164916992 ], [ 5.077053070068359, 7.0522637367248535, 12.62995719909668 ], [ 2.2510581016540527, 9.77116394042969, 19.91502571105957 ], [ 8.868776321411133, 9.543203353881838, 20.8709774017334 ], [ 7.0020270347595215, 4.115309238433838, 23.42619132995606 ], [ 7.108194828033446, 3.747448444366455, 21.95143699645996 ], [ 8.89702033996582, 4.478821754455567, 23.586488723754883 ], [ 8.640218734741211, 0.5763218402862549, 23.43210220336914 ], [ 6.29872989654541, 3.4535810947418217, 23.9655704498291 ], [ 6.520251274108886, 5.16018009185791, 23.536563873291016 ], [ 6.921136856079102, 2.6353821754455566, 21.83289909362793 ], [ 8.205423355102539, 4.143209457397461, 24.20673942565918 ], [ 8.183347702026367, 1.0728641748428345, 22.72796630859375 ] ], "chemical_formula_anonymous": "A2B2C5D16E48", "chemical_formula_descriptive": "Zr48Si16C2H5O2", "chemical_formula_reduced": "C2H5O2Si16Zr48", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Si", "Zr" ], "elements_ratios": [ 0.0273972602739726, 0.0684931506849315, 0.0273972602739726, 0.2191780821917808, 0.6575342465753424 ], "immutable_id": "oc20-2298459", "lattice_vectors": [ [ 11.092652320861816, 0, 0 ], [ 0, 10.951231956481934, 0 ], [ 0, 0, 33.277957916259766 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "H", "H", "H", "O", "O" ], "system_name": "C2H5O2star" } ]
[]
[]
[]
[]
[]
C2H5O2gas + star -> C2H5O2star
[ 1, 0, 0 ]
{ "shift": 0.159, "sites_coords": [ [ 7.5, 3.4, 21.88 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.050257
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.9412274360656743, 5.42309045791626, 22.83881759643555 ], [ 2.665446996688843, 6.260479927062989, 21.911767959594727 ], [ 1.7793560028076174, 5.753031253814697, 23.843725204467773 ], [ 3.040220022201538, 7.210923671722412, 22.229732513427734 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C2H2", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-25", "lattice_vectors": [ [ 12.284464836120605, 0, 0 ], [ -3.0711162090301514, 9.475132942199707, -3.0711162090301514 ], [ 0, 0, 36.853397369384766 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H" ], "system_name": "CHgas" } ]
[ -21.518 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.516858220100403, 5.018613815307617, 21.109102249145508 ], [ -1.5355581045150757, 4.954029560089111, 17.902486801147457 ], [ -1.5330727100372317, 4.8417768478393555, 20.92840003967285 ], [ 1.535558223724365, 4.954029560089111, 17.902486801147457 ], [ -0.0338878966867924, 7.335126399993897, 19.42159080505371 ], [ 3.0711162090301514, 7.322812557220459, 16.366928100585938 ], [ 4.606674671173097, 0.21646310389041898, 20.973602294921875 ], [ 1.5292112827301025, 0.21440225839614868, 23.878664016723633 ], [ 1.5355582237243652, 0.21646310389041898, 20.973602294921875 ], [ 4.586912631988525, 0.19768168032169342, 23.884647369384766 ], [ 0.00842490047216422, 2.4623377323150635, 22.467010498046875 ], [ 3.0711162090301514, 2.585246324539185, 19.438045501708984 ], [ 1.535558223724365, 4.954029560089111, 14.83137035369873 ], [ -1.5355581045150757, 4.954029560089111, 11.76025390625 ], [ -1.5355581045150757, 4.954029560089111, 14.83137035369873 ], [ 1.535558223724365, 4.954029560089111, 11.76025390625 ], [ 2.8779050430514255e-8, 7.322812557220459, 13.295811653137207 ], [ 3.0711162090301514, 7.322812557220459, 10.224696159362793 ], [ 4.606674671173097, 0.21646310389041898, 14.83137035369873 ], [ 1.5355582237243652, 0.21646310389041898, 17.90248680114746 ], [ 1.5355582237243652, 0.21646310389041898, 14.83137035369873 ], [ 4.606674671173097, 0.21646310389041898, 17.90248680114746 ], [ 3.002904939703788e-8, 2.585246324539185, 16.366928100585938 ], [ 3.0711162090301514, 2.585246324539185, 13.295811653137207 ], [ 7.6454086303710955, 4.838868618011475, 20.930036544799805 ], [ 4.606674671173097, 4.954029560089111, 17.902486801147457 ], [ 4.571075916290283, 4.912559509277344, 20.998029708862305 ], [ 7.677790641784669, 4.954029560089111, 17.902486801147457 ], [ 6.131146430969238, 7.325291633605957, 19.449186325073242 ], [ 9.213349342346193, 7.322812557220459, 16.366928100585938 ], [ 10.748907089233398, 0.21646310389041898, 20.973602294921875 ], [ 7.687161922454834, 0.20133690536022186, 23.868722915649414 ], [ 7.677790641784669, 0.21646310389041898, 20.973602294921875 ], [ 10.730252265930176, 0.22275155782699585, 23.875633239746094 ], [ 6.1272611618042, 2.4469716548919678, 22.44460105895996 ], [ 9.213349342346191, 2.585246324539185, 19.438045501708984 ], [ 7.677790641784669, 4.954029560089111, 14.83137035369873 ], [ 4.606674671173097, 4.954029560089111, 11.76025390625 ], [ 4.606674671173097, 4.954029560089111, 14.83137035369873 ], [ 7.677790641784669, 4.954029560089111, 11.76025390625 ], [ 6.142232418060303, 7.322812557220459, 13.295811653137207 ], [ 9.213349342346193, 7.322812557220459, 10.224696159362793 ], [ 10.748907089233398, 0.21646310389041898, 14.83137035369873 ], [ 7.677790641784669, 0.21646310389041898, 17.90248680114746 ], [ 7.677790641784669, 0.21646310389041898, 14.83137035369873 ], [ 10.748907089233398, 0.21646310389041898, 17.90248680114746 ], [ 6.142232418060303, 2.585246324539185, 16.366928100585938 ], [ 9.213349342346191, 2.585246324539185, 13.295811653137207 ], [ 2.8779050430514255e-8, 7.322812557220459, 16.366928100585938 ], [ 3.053605794906616, 7.320393085479737, 19.50569725036621 ], [ 3.002904939703788e-8, 2.585246324539185, 19.438045501708984 ], [ 3.08699631690979, 2.5189476013183594, 22.61014175415039 ], [ 2.8779050430514255e-8, 7.322812557220459, 10.224696159362793 ], [ 3.0711162090301514, 7.322812557220459, 13.295811653137207 ], [ 3.002904939703788e-8, 2.585246324539185, 13.295811653137207 ], [ 3.0711162090301514, 2.585246324539185, 16.366928100585938 ], [ 6.142232418060303, 7.322812557220459, 16.366928100585938 ], [ 9.195263862609863, 7.281085968017578, 19.616622924804688 ], [ 6.142232418060303, 2.585246324539185, 19.438045501708984 ], [ 9.205613136291504, 2.668943166732788, 22.705657958984375 ], [ 6.142232418060303, 7.322812557220459, 10.224696159362793 ], [ 9.213349342346193, 7.322812557220459, 13.295811653137207 ], [ 6.142232418060303, 2.585246324539185, 13.295811653137207 ], [ 9.213349342346191, 2.585246324539185, 16.366928100585938 ], [ 1.8515325784683228, 5.781284809112549, 23.124826431274414 ], [ 3.096468925476075, 5.761508464813232, 22.592838287353516 ], [ 1.5445617437362673, 6.179802417755127, 24.098295211791992 ], [ 4.008862018585205, 6.198274612426758, 23.076969146728516 ] ], "chemical_formula_anonymous": "ABC8D24", "chemical_formula_descriptive": "Hf48Sn16C2H2", "chemical_formula_reduced": "CHHf24Sn8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Hf", "Sn" ], "elements_ratios": [ 0.029411764705882353, 0.029411764705882353, 0.7058823529411765, 0.23529411764705882 ], "immutable_id": "oc20-1556257", "lattice_vectors": [ [ 12.284464836120605, 0, 0 ], [ -3.0711162090301514, 9.475132942199707, -3.0711162090301514 ], [ 0, 0, 36.853397369384766 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 68, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "C", "C", "H", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 1.94, 5.42, 22.84 ], [ 2.67, 6.26, 21.91 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.171275
[]
[]
[ { "cartesian_site_positions": [ [ 4.3e-7, 19.57803285, 11.29787197 ], [ 0.00000235, 9.26045524, 15.82884619 ], [ 2.17222189, 14.44647755, 13.41989854 ], [ 2.17222085, 3.83615465, 17.85399584 ], [ 0, 19.63457485, 6.9367911 ], [ 0, 9.18117772, 11.28123518 ], [ 2.17222206, 14.40787629, 9.10901299 ], [ 2.17222206, 3.95447916, 13.45345707 ], [ 4.34444421, 19.57803577, 11.29787501 ], [ 4.34444725, 9.26045252, 15.82884585 ], [ 6.51666714, 14.44647671, 13.41989841 ], [ 6.51666428, 3.83615465, 17.85399584 ], [ 4.34444412, 19.63457485, 6.9367911 ], [ 4.34444412, 9.18117772, 11.28123518 ], [ 6.51666619, 14.40787629, 9.10901299 ], [ 6.51666619, 3.95447916, 13.45345707 ], [ 2.17222206, 12.02372484, 15.37320763 ], [ 2.17222206, 1.34112987, 15.62567918 ], [ 0, 11.794527, 13.45345711 ], [ 9.6e-7, 1.1626839, 17.56555485 ], [ -3.5e-7, 17.13559305, 13.68939944 ], [ 0.00008446, 6.47236384, 17.73133945 ], [ 2.17222267, 16.76403625, 15.34586474 ], [ 2.17222206, 6.56782844, 15.62567931 ], [ 2.17222206, 11.794527, 11.28123509 ], [ 2.17222206, 1.34112987, 11.28123514 ], [ 0, 11.794527, 9.10901307 ], [ 0, 1.34112987, 13.45345716 ], [ 0, 17.02122557, 9.1090129 ], [ 0, 6.56782844, 13.45345729 ], [ 2.17222206, 17.02122557, 11.28123522 ], [ 2.17222206, 6.56782844, 11.28123496 ], [ 6.51666532, 12.02372443, 15.37320802 ], [ 6.51666619, 1.34112987, 15.62567918 ], [ 4.34444412, 11.794527, 13.45345711 ], [ 4.34444465, 1.16268411, 17.56555329 ], [ 4.34444473, 17.13559305, 13.68940218 ], [ 4.34452849, 6.47236363, 17.73134071 ], [ 6.51666749, 16.76403667, 15.34586404 ], [ 6.51666619, 6.56782844, 15.62567931 ], [ 6.51666619, 11.794527, 11.28123509 ], [ 6.51666619, 1.34112987, 11.28123514 ], [ 4.34444412, 11.794527, 9.10901307 ], [ 4.34444412, 1.34112987, 13.45345716 ], [ 4.34444412, 17.02122557, 9.1090129 ], [ 4.34444412, 6.56782844, 13.45345729 ], [ 6.51666619, 17.02122557, 11.28123522 ], [ 6.51666619, 6.56782844, 11.28123496 ], [ -3.5e-7, 13.09166438, 15.75994044 ], [ 0, 2.63158732, 15.62567922 ], [ 2.17222206, 10.50406976, 13.45345703 ], [ 2.17222163, 0.09552774, 17.97057578 ], [ 2.17222206, 18.40749614, 13.50157114 ], [ 2.17212553, 7.335085, 18.01531943 ], [ 7e-7, 15.62398081, 15.78582208 ], [ 0, 5.2773712, 15.62567922 ], [ 0, 13.08498445, 11.28123514 ], [ 0, 2.63158732, 11.28123518 ], [ 2.17222206, 10.50406976, 9.10901299 ], [ 2.17222206, 0.05067263, 13.45345707 ], [ 2.17222206, 18.31168302, 9.10901294 ], [ 2.17222206, 7.85828589, 13.45345703 ], [ 0, 15.73076833, 11.28123514 ], [ 0, 5.2773712, 11.28123518 ], [ 4.34444412, 13.09166438, 15.75993862 ], [ 4.34444412, 2.63158732, 15.62567922 ], [ 6.51666619, 10.50406976, 13.45345703 ], [ 6.5166674, 0.09552795, 17.97057543 ], [ 6.5166661, 18.40749593, 13.50157057 ], [ 6.51656896, 7.33508458, 18.01531951 ], [ 4.34444473, 15.62398102, 15.78582203 ], [ 4.34444412, 5.2773712, 15.62567922 ], [ 4.34444412, 13.08498445, 11.28123514 ], [ 4.34444412, 2.63158732, 11.28123518 ], [ 6.51666619, 10.50406976, 9.10901299 ], [ 6.51666619, 0.05067263, 13.45345707 ], [ 6.51666619, 18.31168302, 9.10901294 ], [ 6.51666619, 7.85828589, 13.45345703 ], [ 4.34444412, 15.73076833, 11.28123514 ], [ 4.34444412, 5.2773712, 11.28123518 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "Cu32Ge32Sr16", "chemical_formula_reduced": "Cu2Ge2Sr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ge", "Sr" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-1411318", "lattice_vectors": [ [ 8.68888825, 0, 0 ], [ 0, 20.90679426, -4.34444413 ], [ 0, 0, 30.41110889 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ], "system_name": "star" } ]
[ -267.97688397 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.172222137451172, 6.354983329772949, 19.05554962158203 ], [ 2.172222137451172, 7.671341896057129, 19.815549850463867 ], [ 2.172222137451172, 7.671341896057129, 20.885549545288086 ], [ 2.172222137451172, 5.125226974487305, 19.76555061340332 ], [ 2.172222137451172, 8.901097297668457, 19.10555076599121 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H1O2", "chemical_formula_reduced": "C2HO2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.2, 0.4 ], "immutable_id": "oc20-22", "lattice_vectors": [ [ 8.688888549804688, 0, 0 ], [ 0, 20.90679359436035, -4.344444274902344 ], [ 0, 0, 30.411108016967773 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O", "O" ], "system_name": "C2HO2gas" } ]
[ -32.449 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 8.687349319458008, 19.57313346862793, 11.290728569030762 ], [ 8.66053295135498, 9.354565620422363, 15.794179916381838 ], [ 2.1722919940948486, 14.453516960144041, 13.418581008911133 ], [ 2.172210693359375, 3.8209784030914307, 17.873884201049805 ], [ 0, 19.63457489013672, 6.936790943145752 ], [ 0, 9.181178092956543, 11.281234741210938 ], [ 2.172222137451172, 14.407876014709473, 9.109012603759766 ], [ 2.172222137451172, 3.954479217529297, 13.45345687866211 ], [ 4.346201419830323, 19.572954177856445, 11.290923118591309 ], [ 4.37274169921875, 9.354584693908691, 15.7941837310791 ], [ 6.5166707038879395, 14.458735466003418, 13.412602424621582 ], [ 6.51666784286499, 3.8382821083068848, 17.842994689941406 ], [ 4.344444274902344, 19.63457489013672, 6.936790943145752 ], [ 4.344444274902344, 9.181178092956543, 11.281234741210938 ], [ 6.516666412353516, 14.407876014709473, 9.109012603759766 ], [ 6.516666412353516, 3.954479217529297, 13.45345687866211 ], [ 2.172215223312378, 12.037792205810547, 15.366098403930664 ], [ 2.172222137451172, 1.3411298990249632, 15.625679016113281 ], [ 0, 11.794527053833008, 13.453456878662108 ], [ -0.0005697304150089622, 1.143363356590271, 17.548519134521484 ], [ 0.0007666206220164895, 17.132347106933594, 13.678308486938478 ], [ 0.03271105885505676, 6.6811065673828125, 17.559545516967773 ], [ 2.1725118160247803, 16.76800537109375, 15.34423065185547 ], [ 2.172222137451172, 6.56782865524292, 15.62567901611328 ], [ 2.172222137451172, 11.794527053833008, 11.281234741210938 ], [ 2.172222137451172, 1.3411298990249632, 11.281234741210938 ], [ 0, 11.794527053833008, 9.109012603759766 ], [ 0, 1.3411298990249632, 13.45345687866211 ], [ 0, 17.021224975585938, 9.109012603759766 ], [ 0, 6.56782865524292, 13.45345687866211 ], [ 2.172222137451172, 17.021224975585938, 11.281235694885254 ], [ 2.172222137451172, 6.56782865524292, 11.281234741210938 ], [ 6.516660690307617, 12.04621124267578, 15.36128807067871 ], [ 6.516666412353516, 1.3411298990249632, 15.625679016113281 ], [ 4.344444274902344, 11.794527053833008, 13.453456878662108 ], [ 4.3451151847839355, 1.1433279514312744, 17.54851531982422 ], [ 4.344780921936035, 17.132905960083008, 13.678384780883789 ], [ 4.3116912841796875, 6.6811418533325195, 17.559465408325195 ], [ 6.516849040985107, 16.768218994140625, 15.349482536315916 ], [ 6.516666412353516, 6.56782865524292, 15.62567901611328 ], [ 6.516666412353516, 11.794527053833008, 11.281234741210938 ], [ 6.516666412353516, 1.3411298990249632, 11.281234741210938 ], [ 4.344444274902344, 11.794527053833008, 9.109012603759766 ], [ 4.344444274902344, 1.3411298990249632, 13.45345687866211 ], [ 4.344444274902344, 17.021224975585938, 9.109012603759766 ], [ 4.344444274902344, 6.56782865524292, 13.45345687866211 ], [ 6.516666412353516, 17.021224975585938, 11.281235694885254 ], [ 6.516666412353516, 6.56782865524292, 11.281234741210938 ], [ -0.0003227053093723953, 13.111739158630371, 15.749898910522463 ], [ 0, 2.631587266921997, 15.625679016113281 ], [ 2.172222137451172, 10.504069328308104, 13.45345687866211 ], [ 2.172255754470825, 0.0748494565486908, 17.956035614013672 ], [ 2.17282772064209, 18.399559020996094, 13.494349479675291 ], [ 2.17219877243042, 7.87121057510376, 17.84245491027832 ], [ -0.00018924399046227339, 15.633522987365723, 15.785408973693848 ], [ 0, 5.277371406555175, 15.625679016113281 ], [ 0, 13.08498477935791, 11.281234741210938 ], [ 0, 2.631587266921997, 11.281234741210938 ], [ 2.172222137451172, 10.504069328308104, 9.109012603759766 ], [ 2.172222137451172, 0.050672631710767746, 13.45345687866211 ], [ 2.172222137451172, 18.311683654785156, 9.109012603759766 ], [ 2.172222137451172, 7.858285903930664, 13.45345687866211 ], [ 0, 15.730768203735352, 11.281234741210938 ], [ 0, 5.277371406555175, 11.281234741210938 ], [ 4.344777584075928, 13.111822128295898, 15.74990463256836 ], [ 4.344444274902344, 2.631587266921997, 15.625679016113281 ], [ 6.516666412353516, 10.504069328308104, 13.45345687866211 ], [ 6.51676607131958, 0.0804932489991188, 17.96135139465332 ], [ 6.517164707183838, 18.398080825805664, 13.499913215637207 ], [ 6.516632080078125, 7.327536582946777, 18.052085876464844 ], [ 4.345212459564209, 15.633527755737303, 15.785203933715819 ], [ 4.344444274902344, 5.277371406555175, 15.625679016113281 ], [ 4.344444274902344, 13.08498477935791, 11.281234741210938 ], [ 4.344444274902344, 2.631587266921997, 11.281234741210938 ], [ 6.516666412353516, 10.504069328308104, 9.109012603759766 ], [ 6.516666412353516, 0.050672631710767746, 13.45345687866211 ], [ 6.516666412353516, 18.311683654785156, 9.109012603759766 ], [ 6.516666412353516, 7.858285903930664, 13.45345687866211 ], [ 4.344444274902344, 15.730768203735352, 11.281234741210938 ], [ 4.344444274902344, 5.277371406555175, 11.281234741210938 ], [ 2.172187566757202, 6.727187156677245, 19.548051834106445 ], [ 2.172130584716797, 7.582571983337402, 20.791231155395508 ], [ 2.1721067428588867, 7.004327774047851, 21.753549575805664 ], [ 2.172184944152832, 5.452600002288818, 19.704275131225586 ], [ 2.172138214111328, 8.815486907958984, 20.77042388916016 ] ], "chemical_formula_anonymous": "AB2C2D16E32F32", "chemical_formula_descriptive": "Sr16Cu32Ge32C2H1O2", "chemical_formula_reduced": "C2Cu32Ge32HO2Sr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "Ge", "H", "O", "Sr" ], "elements_ratios": [ 0.023529411764705882, 0.3764705882352941, 0.3764705882352941, 0.011764705882352941, 0.023529411764705882, 0.18823529411764706 ], "immutable_id": "oc20-1763284", "lattice_vectors": [ [ 8.688888549804688, 0, 0 ], [ 0, 20.90679359436035, -4.344444274902344 ], [ 0, 0, 30.411108016967773 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 85, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "C", "C", "H", "O", "O" ], "system_name": "C2HO2star" } ]
[]
[]
[]
[]
[]
C2HO2gas + star -> C2HO2star
[ 2, 0, 1 ]
{ "shift": 0.032, "sites_coords": [ [ 2.17, 6.35, 19.06 ] ], "top": false }
oc20-is2re_all_val_id_data
1.192014
[]
[]
[ { "cartesian_site_positions": [ [ 6.97377167, 0.91458216, 16.06969748 ], [ 2.32459056, 3.64364582, 12.30577722 ], [ -6.97377167, 9.10177316, 16.26324071 ], [ -2.20769713, 6.1558677, 20.07599369 ], [ 2.32459056, 3.64364582, 18.0484294 ], [ -2.32459056, 6.37270949, 14.2845088 ], [ 6.92525923, 1.1578129, 21.89420873 ], [ -6.97377167, 9.10177316, 10.52058854 ], [ 2.32459056, 0.91458216, 16.06969748 ], [ -2.32459056, 3.64364582, 12.30577722 ], [ -2.32459056, 9.10177316, 16.26324071 ], [ 2.21589205, 6.15414741, 20.07351078 ], [ -2.32459056, 3.64364582, 18.0484294 ], [ 2.32459056, 6.37270949, 14.2845088 ], [ 2.37645682, 1.15832608, 21.89768081 ], [ -2.32459056, 9.10177316, 10.52058854 ], [ 6.06267314, 3.699104, 15.21731381 ], [ 1.41349202, 6.42816767, 11.45339321 ], [ 1.41349202, 0.97004033, 18.98123406 ], [ -3.05305513, 9.30671863, 19.18961968 ], [ 3.23568909, 3.699104, 15.21731381 ], [ -1.41349202, 6.42816767, 11.45339321 ], [ 7.88487021, 0.97004033, 18.98123406 ], [ -6.24223799, 9.30596847, 19.19025714 ], [ -4.64918112, 9.98694943, 12.28777921 ], [ 0, 1.79975843, 12.09423598 ], [ 0, 7.25788577, 16.05169946 ], [ 4.6547222, 5.25968893, 19.70608813 ], [ 4.64918112, 2.8693859, 10.61900755 ], [ 0, 5.59844957, 18.34039129 ], [ 0, 0.14032223, 14.38292781 ], [ -4.64918112, 8.32751323, 14.57647104 ], [ 3.23568909, 0.85912398, 13.15816124 ], [ -1.33380552, 3.77444319, 21.0458294 ], [ -1.41349202, 9.04631498, 13.35170413 ], [ 3.23568909, 6.31725131, 17.11562438 ], [ 6.06267314, 0.85912398, 13.15816124 ], [ 1.32935105, 3.7780497, 21.04274578 ], [ 1.41349202, 9.04631498, 13.35170413 ], [ -3.23568909, 6.31725131, 17.11562438 ], [ -4.64918112, 5.48753321, 12.51731847 ], [ 0, 8.21659688, 8.75339787 ], [ 0, 2.75846955, 16.28123873 ], [ 4.6482894, 0.03304077, 20.0466277 ], [ 4.64918112, 1.68884208, 17.75646715 ], [ 0, 4.41790575, 13.9925469 ], [ 0.00218893, 9.84441229, 18.21703053 ], [ -4.64918112, 7.14696941, 10.22862664 ], [ -1.48020442, 2.27911399, 14.18773753 ], [ 3.16897669, 5.00817766, 10.42381692 ], [ -6.12938554, 10.46630499, 14.38128041 ], [ -1.49894453, 7.71000123, 18.14504438 ], [ 1.48020442, 2.27911399, 14.18773753 ], [ -3.16897669, 5.00817766, 10.42381692 ], [ -3.16897669, 10.46630499, 14.38128041 ], [ 1.50097166, 7.70938916, 18.14757655 ], [ 4.64918112, 4.13929946, 17.36482444 ], [ 0, 6.86836313, 13.60090419 ], [ 0.0039161, 1.32555644, 21.0566461 ], [ -4.64918112, 9.59742679, 9.83698393 ], [ -4.64918112, 5.87705586, 14.96811375 ], [ 0, 8.60611952, 11.20419315 ], [ 0, 3.14799219, 18.732034 ], [ 4.64924341, 0.18988039, 22.40850308 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Ga48Rh16", "chemical_formula_reduced": "Ga3Rh", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Rh" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-101355", "lattice_vectors": [ [ 9.29836223, 0, 0 ], [ -9.29836223, 10.91625467, -3.57037737 ], [ 0, 0, 34.45591234 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ], "system_name": "star" } ]
[ -245.11970142 ]
[]
[]
[ { "cartesian_site_positions": [ [ -5.83454505277128e-16, 3.289560317993164, 22.233524322509762 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "C1", "chemical_formula_reduced": "C", "dimension_types": [ 0, 0, 0 ], "elements": [ "C" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-4", "lattice_vectors": [ [ 9.298361778259277, 0, 0 ], [ -9.298361778259277, 10.916254997253418, -3.5703773498535156 ], [ 0, 0, 34.45591354370117 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null } ], "species_at_sites": [ "C" ], "system_name": "Cgas" } ]
[ -7.282 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 6.973771572113037, 0.9145821332931519, 16.069698333740234 ], [ 2.324590444564819, 3.6436457633972164, 12.305777549743652 ], [ -6.973771572113037, 9.101773262023924, 16.263240814208984 ], [ -2.434659957885742, 6.454523086547851, 20.002588272094727 ], [ 2.324590444564819, 3.6436457633972164, 18.048429489135742 ], [ -2.3245904445648202, 6.372709274291992, 14.28450870513916 ], [ 6.905669212341308, 1.1155822277069092, 21.818519592285156 ], [ -6.973771572113037, 9.101773262023924, 10.520588874816895 ], [ 2.3245904445648193, 0.9145821332931519, 16.069698333740234 ], [ -2.3245904445648193, 3.6436457633972164, 12.305777549743652 ], [ -2.3245904445648193, 9.101773262023924, 16.263240814208984 ], [ 2.4362895488738996, 6.454244136810303, 19.99834632873535 ], [ -2.3245904445648193, 3.6436457633972164, 18.048429489135742 ], [ 2.324590444564818, 6.372709274291992, 14.28450870513916 ], [ 2.402753353118896, 1.1207714080810547, 21.812166213989258 ], [ -2.3245904445648193, 9.101773262023924, 10.520588874816895 ], [ 6.062673091888429, 3.699104070663452, 15.217313766479492 ], [ 1.4134919643402093, 6.428167819976807, 11.45339298248291 ], [ 1.4134919643402095, 0.9700403213500977, 18.981233596801758 ], [ -3.0446364879608168, 9.327152252197266, 19.209508895874023 ], [ 3.235689163208007, 3.699104070663452, 15.217313766479492 ], [ -1.4134919643402106, 6.428167819976807, 11.45339298248291 ], [ 7.884870052337646, 0.9700403213500977, 18.981233596801758 ], [ -6.25581455230713, 9.328778266906738, 19.207782745361328 ], [ -4.64918088912964, 9.986948966979979, 12.287778854370117 ], [ -3.172533051881216e-16, 1.7997584342956543, 12.094236373901365 ], [ -1.3914395513003604e-15, 7.257885932922363, 16.051698684692383 ], [ 4.649931907653809, 5.131921768188477, 19.76137351989746 ], [ 4.649180889129638, 2.8693859577178955, 10.619007110595703 ], [ -1.045304619602574e-15, 5.59844970703125, 18.340391159057617 ], [ -1.48463799091671e-17, 0.1403222382068634, 14.382927894592285 ], [ -4.64918088912964, 8.327513694763184, 14.576471328735352 ], [ 3.235689163208008, 0.8591240048408507, 13.158161163330078 ], [ -1.987131118774414, 3.712961912155151, 21.042520523071286 ], [ -1.4134919643402115, 9.04631519317627, 13.351704597473145 ], [ 3.2356891632080074, 6.317251205444335, 17.115623474121094 ], [ 6.062673091888428, 0.8591240048408507, 13.158161163330078 ], [ 1.9808237552642811, 3.716313123703003, 21.04405403137207 ], [ 1.4134919643402075, 9.04631519317627, 13.351704597473145 ], [ -3.2356891632080083, 6.317251205444335, 17.115623474121094 ], [ -4.649180889129639, 5.487533092498779, 12.517318725585938 ], [ -8.84184871112058e-16, 8.216596603393555, 8.753397941589355 ], [ -6.002852616973078e-16, 2.758469581604004, 16.281238555908203 ], [ 4.646561622619628, 0.0608881376683712, 20.037853240966797 ], [ 4.649180889129639, 1.6888420581817625, 17.756467819213867 ], [ -1.0184937504209297e-15, 4.417905807495117, 13.992547035217285 ], [ 0.0022053855936963367, 9.860709190368652, 18.108980178833008 ], [ -4.649180889129639, 7.146969318389892, 10.228626251220703 ], [ -1.4802044630050661, 2.279114007949829, 14.187737464904785 ], [ 3.1689767837524405, 5.008177757263184, 10.423816680908203 ], [ -6.129385471343996, 10.466304779052734, 14.381279945373535 ], [ -1.4819593429565434, 7.726715564727782, 18.12020874023437 ], [ 1.4802044630050657, 2.279114007949829, 14.187737464904785 ], [ -3.168976783752442, 5.008177757263184, 10.423816680908203 ], [ -3.1689767837524427, 10.466304779052734, 14.381279945373535 ], [ 1.4827883243560773, 7.72874879837036, 18.119373321533203 ], [ 4.649180889129638, 4.139299392700195, 17.36482429504394 ], [ -1.2830265338318616e-15, 6.86836290359497, 13.60090446472168 ], [ 0.0025354775134472708, 1.3491291999816895, 20.974706649780273 ], [ -4.649180889129639, 9.597426414489746, 9.836983680725098 ], [ -4.649180889129639, 5.877055644989014, 14.968113899230957 ], [ -8.324082881452444e-16, 8.606119155883789, 11.204193115234373 ], [ -5.485086787304942e-16, 3.147992134094238, 18.73203468322754 ], [ 4.649881362915039, 0.17437733709812164, 22.407449722290036 ], [ -0.003987137693911916, 3.4392142295837402, 20.936155319213867 ] ], "chemical_formula_anonymous": "AB16C48", "chemical_formula_descriptive": "Ga48Rh16C1", "chemical_formula_reduced": "CGa48Rh16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "Rh" ], "elements_ratios": [ 0.015384615384615385, 0.7384615384615385, 0.24615384615384617 ], "immutable_id": "oc20-1400132", "lattice_vectors": [ [ 9.298361778259277, 0, 0 ], [ -9.298361778259277, 10.916254997253418, -3.5703773498535156 ], [ 0, 0, 34.45591354370117 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 65, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C" ], "system_name": "Cstar" } ]
[]
[]
[]
[]
[]
Cgas + star -> Cstar
[ 1, 1, 2 ]
{ "shift": 0.067, "sites_coords": [ [ 0, 3.29, 22.23 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.081588
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.9168336391448975, 10.855546951293945, 28.095626831054684 ], [ 3.9168336391448975, 11.159547805786133, 29.121532440185547 ], [ 3.9168336391448975, 9.815085411071777, 27.845947265625 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C1H2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-9", "lattice_vectors": [ [ 10.444889068603516, 0, 0 ], [ 0, 12.118680000305176, 3.530459403991699 ], [ 0, 0, 37.86738586425781 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H" ], "system_name": "CH2gas" } ]
[ -14.236 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.9168336391448975, 10.79727840423584, 16.34091567993164 ], [ 3.9168336391448975, 4.737937927246094, 20.886917114257812 ], [ 3.9168336391448975, 7.024092674255371, 17.622888565063477 ], [ 3.9168336391448975, 0.9647524952888489, 22.16888999938965 ], [ 1.3056111335754395, 1.3214020729064941, 15.590084075927734 ], [ 1.3320980072021484, 7.521268367767335, 23.73654556274414 ], [ 1.3056111335754395, 5.094587326049805, 14.308110237121582 ], [ 1.3056111335754395, 11.15392780303955, 22.384571075439453 ], [ 3.9168152809143066, 7.260380268096925, 26.474878311157227 ], [ 3.9168336391448975, 1.6538090705871584, 18.41373062133789 ], [ 3.916928291320801, 2.8829092979431157, 25.76578330993652 ], [ 3.9168336391448975, 8.53594970703125, 21.275667190551758 ], [ 1.3056111335754395, 4.405530929565431, 18.063268661499023 ], [ 1.536596179008484, 10.552098274230957, 26.388216018676754 ], [ 1.3056111335754395, 9.642070770263672, 18.731792449951172 ], [ 1.2739670276641846, 3.8307096958160405, 23.199829101562496 ], [ 9.139278411865234, 10.79727840423584, 16.34091567993164 ], [ 9.139278411865234, 4.737937927246094, 20.886917114257812 ], [ 9.139278411865234, 7.024092674255371, 17.622888565063477 ], [ 9.139278411865234, 0.9647524952888489, 22.16888999938965 ], [ 6.5280561447143555, 1.3214020729064941, 15.590084075927734 ], [ 6.5017924308776855, 7.521323204040527, 23.73657989501953 ], [ 6.5280561447143555, 5.094587326049805, 14.308110237121582 ], [ 6.5280561447143555, 11.15392780303955, 22.384571075439453 ], [ 9.139288902282715, 7.626919269561768, 26.43132400512695 ], [ 9.139278411865234, 1.6538090705871584, 18.41373062133789 ], [ 9.13923454284668, 3.2430593967437744, 25.93356704711914 ], [ 9.139278411865234, 8.53594970703125, 21.275667190551758 ], [ 6.5280561447143555, 4.405530929565431, 18.063268661499023 ], [ 6.29700231552124, 10.552127838134766, 26.388261795043945 ], [ 6.5280561447143555, 9.642070770263672, 18.731792449951172 ], [ 6.560035228729248, 3.8308939933776855, 23.199628829956055 ], [ 3.9168336391448975, 3.9690346717834477, 16.09667205810547 ], [ 3.9168336391448975, 10.028374671936035, 24.173131942749023 ], [ 3.917177438735962, 5.464025974273682, 23.99170684814453 ], [ 3.9168336391448975, 11.408092498779297, 19.700918197631836 ], [ 1.3056111335754395, 8.149645805358887, 15.834327697753906 ], [ 1.3056111335754395, 2.0903053283691406, 20.380329132080078 ], [ 1.3056111335754395, 6.769927978515624, 20.306541442871094 ], [ 0.9784665703773499, 1.1925535202026367, 24.75553321838379 ], [ 9.139278411865234, 3.9690346717834477, 16.09667205810547 ], [ 9.139278411865234, 10.028374671936035, 24.173131942749023 ], [ 9.13957691192627, 5.662619113922119, 23.979885101318356 ], [ 9.139278411865234, 11.408092498779297, 19.700918197631836 ], [ 6.5280561447143555, 8.149645805358887, 15.834327697753906 ], [ 6.5280561447143555, 2.0903053283691406, 20.380329132080078 ], [ 6.5280561447143555, 6.769927978515624, 20.306541442871094 ], [ 6.855813026428223, 1.192626714706421, 24.755464553833008 ], [ 3.9167850017547607, 11.123353958129885, 27.09369468688965 ], [ 3.9167959690093994, 11.939342498779297, 27.8776912689209 ], [ 3.916777372360229, 10.176924705505371, 27.70467185974121 ] ], "chemical_formula_anonymous": "AB2C16D32", "chemical_formula_descriptive": "Ca32Hg16C1H2", "chemical_formula_reduced": "CCa32H2Hg16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "Hg" ], "elements_ratios": [ 0.0196078431372549, 0.6274509803921569, 0.0392156862745098, 0.3137254901960784 ], "immutable_id": "oc20-2483804", "lattice_vectors": [ [ 10.444889068603516, 0, 0 ], [ 0, 12.118680000305176, 3.530459403991699 ], [ 0, 0, 37.86738586425781 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 51, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "C", "H", "H" ], "system_name": "CH2star" } ]
[]
[]
[]
[]
[]
CH2gas + star -> CH2star
[ 0, 1, 1 ]
{ "shift": 0.123, "sites_coords": [ [ 3.92, 10.86, 28.1 ] ], "top": false }
oc20-is2re_all_val_id_data
1.153461
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.805434226989746, 4.1129350662231445, 22.361312866210938 ], [ 9.805434226989746, 2.7684910297393794, 21.904289245605472 ], [ 9.805434226989746, 5.078661918640137, 22.689598083496094 ], [ 9.805434226989746, 1.7380809783935547, 22.807149887084964 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "N2H1O1", "chemical_formula_reduced": "HN2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-73", "lattice_vectors": [ [ 13.073912620544434, 0, 0 ], [ 0, 10.29448127746582, 1.9811738729476929 ], [ 0, 0, 31.698781967163086 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "O" ], "system_name": "HN2Ogas" } ]
[ -26.847 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 6.862987518310547, 15.519195556640625 ], [ 0, 3.4314937591552734, 13.538021087646486 ], [ 0, 0, 15.51919460296631 ], [ 9.805434226989746, 5.719156265258789, 13.538021087646486 ], [ 9.805434226989746, 2.2876625061035156, 15.519194602966309 ], [ 9.805434226989746, 9.150650024414062, 15.519195556640625 ], [ 6.536956310272217, 6.862987518310547, 15.519195556640625 ], [ 6.536956310272217, 3.4314937591552734, 13.538021087646486 ], [ 6.536956310272217, 0, 15.51919460296631 ], [ 3.2684781551361084, 8.006818771362305, 13.538021087646484 ], [ 3.2684781551361084, 4.575325012207031, 15.519195556640625 ], [ 3.2684781551361084, 1.1438312530517578, 13.538021087646486 ], [ -0.04312874376773834, 6.8753981590271, 19.41160583496094 ], [ -0.0019077452598139644, 3.470455408096313, 17.346826553344727 ], [ 0.07146723568439484, 0.22761932015419006, 19.3432674407959 ], [ 9.805432319641113, 5.859598159790038, 17.291568756103516 ], [ 9.805439949035645, 2.791965961456299, 19.725440979003906 ], [ 9.805438041687012, 9.331025123596191, 19.47372055053711 ], [ 6.580057621002196, 6.875428199768066, 19.411611557006836 ], [ 6.538857460021972, 3.4704723358154297, 17.34685707092285 ], [ 6.465519428253174, 0.2276224046945572, 19.34327507019043 ], [ 3.268476724624634, 7.895253658294678, 17.506977081298828 ], [ 3.268463373184204, 4.2895965576171875, 19.40042495727539 ], [ 3.268490791320801, 1.0774611234664917, 17.312080383300785 ], [ 9.805450439453125, 3.7928829193115234, 21.824525833129886 ], [ 9.80542278289795, 2.5095646381378174, 22.126928329467773 ], [ 9.805431365966797, 4.3735737800598145, 22.69131088256836 ], [ 9.80544376373291, 2.108384132385254, 23.32861137390137 ] ], "chemical_formula_anonymous": "ABC2D24", "chemical_formula_descriptive": "Ca24N2H1O1", "chemical_formula_reduced": "Ca24HN2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ca", "H", "N", "O" ], "elements_ratios": [ 0.8571428571428571, 0.03571428571428571, 0.07142857142857142, 0.03571428571428571 ], "immutable_id": "oc20-1003286", "lattice_vectors": [ [ 13.073912620544434, 0, 0 ], [ 0, 10.29448127746582, 1.9811738729476929 ], [ 0, 0, 31.698781967163086 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 28, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "N", "N", "H", "O" ], "system_name": "HN2Ostar" } ]
[]
[]
[]
[]
[]
HN2Ogas + star -> HN2Ostar
[ 2, 1, 0 ]
{ "shift": 0.056, "sites_coords": [ [ 9.81, 2.77, 21.9 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.106249
[]
[]
[ { "cartesian_site_positions": [ [ 5.02860243, 7.58568543, 10.08069762 ], [ 11.73340566, 7.58568543, 5.90937447 ], [ 1.67620081, 0.4902241, 14.25202085 ], [ 8.38100404, 0.4902241, 10.0806977 ], [ 1.67620081, 3.54773066, 12.16635919 ], [ 8.38100404, 3.54773066, 12.16635919 ], [ 5.02860243, 4.52817887, 12.16635928 ], [ 11.73340566, 4.52817887, 7.99503613 ], [ 4.97689056, 7.53913572, 14.16787129 ], [ 11.82600932, 7.7204466, 10.16779142 ], [ 1.66443321, 0.38076807, 18.41610054 ], [ 8.40773904, 0.48847769, 14.30853615 ], [ 1.64271313, 3.63384699, 16.35446145 ], [ 8.36653052, 3.5594375, 16.13327774 ], [ 4.9909634, 4.38764367, 16.20467966 ], [ 11.80659409, 4.4773004, 12.25807015 ], [ 3.04387621, 6.79958302, 12.16635923 ], [ 9.74867944, 6.79958302, 7.99503608 ], [ 3.66092703, 1.27632651, 12.16635923 ], [ 10.36573026, 1.27632651, 12.16635923 ], [ 3.66092703, 2.76162825, 10.08069774 ], [ 10.36573026, 2.76162825, 10.08069774 ], [ 3.04387621, 5.31428128, 10.08069758 ], [ 9.74867944, 5.31428128, 10.08069758 ], [ 6.39627783, 2.76162825, 10.08069766 ], [ 13.10108106, 2.76162825, 10.08069766 ], [ 0.30852541, 5.31428128, 10.08069766 ], [ 7.01332864, 5.31428128, 10.08069766 ], [ 0.30852541, 6.79958302, 12.16635932 ], [ 7.01332864, 6.79958302, 7.99503617 ], [ 6.39627783, 1.27632651, 12.16635915 ], [ 13.10108106, 1.27632651, 7.995036 ], [ 3.23473487, 6.73993257, 16.42140935 ], [ 9.9668705, 6.76688334, 12.29032007 ], [ 3.66092703, 1.27632651, 16.33768238 ], [ 9.76532479, 1.27872724, 16.89783089 ], [ 3.66092703, 2.76162825, 14.25202089 ], [ 10.52943367, 2.62727758, 14.45986149 ], [ 3.04387621, 5.31428128, 14.25202072 ], [ 9.70349872, 5.21044745, 14.33780961 ], [ 6.39627783, 2.76162825, 14.25202081 ], [ 13.17666645, 2.59081162, 14.40389501 ], [ 0.30852541, 5.31428128, 14.25202081 ], [ 7.00409559, 5.44753895, 14.51050727 ], [ 0.6197255, 6.60021271, 16.51390931 ], [ 7.1125254, 6.8897373, 12.27455243 ], [ 6.47180676, 1.50785347, 16.66201865 ], [ 13.10108106, 1.27632651, 12.16635915 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Ga32Sc16", "chemical_formula_reduced": "Ga2Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Sc" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-481417", "lattice_vectors": [ [ 13.40960647, 0, -4.17132315 ], [ 0, 8.07590953, -4.17132315 ], [ 0, 0, 33.37058518 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga" ], "system_name": "star" } ]
[ -184.15000829 ]
[]
[]
[ { "cartesian_site_positions": [ [ 12.369325637817383, 5.73993444442749, 14.150132179260256 ], [ 12.389052391052246, 6.73919677734375, 13.946451187133787 ], [ 11.692999839782715, 5.557324409484862, 14.891506195068361 ], [ 13.295053482055664, 5.436110973358154, 14.451992034912111 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "N1H3", "chemical_formula_reduced": "H3N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-72", "lattice_vectors": [ [ 13.40960693359375, 0, -4.171323299407959 ], [ 0, 8.075909614562988, -4.171323299407959 ], [ 0, 0, 33.37058639526367 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "H", "H", "H" ], "system_name": "H3Ngas" } ]
[ -18.514 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.028602600097656, 7.5856852531433105, 10.080698013305664 ], [ 11.733406066894531, 7.5856852531433105, 5.909374237060548 ], [ 1.6762008666992188, 0.49022409319877625, 14.252020835876465 ], [ 8.381004333496094, 0.49022409319877625, 10.080698013305664 ], [ 1.6762008666992188, 3.547730684280395, 12.166358947753906 ], [ 8.381004333496094, 3.547730684280395, 12.166358947753906 ], [ 5.028602600097656, 4.528178691864013, 12.166358947753906 ], [ 11.733406066894531, 4.528178691864013, 7.995036125183106 ], [ 4.967292308807373, 7.559398174285889, 14.15389347076416 ], [ 11.850732803344727, 7.725943565368652, 10.1804838180542 ], [ 1.6964629888534546, 0.4795660078525543, 18.32701301574707 ], [ 8.407572746276855, 0.5041210651397705, 14.301831245422363 ], [ 1.6656246185302734, 3.636827945709228, 16.309175491333008 ], [ 8.344308853149414, 3.5780909061431885, 16.121313095092773 ], [ 4.970369338989258, 4.3386545181274405, 16.232524871826172 ], [ 11.971735000610352, 4.791251182556152, 12.70088577270508 ], [ 3.0438761711120605, 6.7995829582214355, 12.166358947753906 ], [ 9.748679161071777, 6.7995829582214355, 7.9950361251831055 ], [ 3.660927057266236, 1.2763265371322632, 12.166358947753906 ], [ 10.365730285644531, 1.2763265371322632, 12.166358947753906 ], [ 3.660927057266236, 2.7616281509399414, 10.080698013305664 ], [ 10.365730285644531, 2.7616281509399414, 10.080698013305666 ], [ 3.0438761711120605, 5.314281463623046, 10.080698013305664 ], [ 9.748679161071777, 5.314281463623046, 10.080698013305666 ], [ 6.396277904510498, 2.7616281509399414, 10.080698013305664 ], [ 13.101080894470215, 2.7616281509399414, 10.080698013305664 ], [ 0.308525413274765, 5.314281463623046, 10.080698013305664 ], [ 7.013328552246094, 5.314281463623046, 10.080698013305666 ], [ 0.308525413274765, 6.7995829582214355, 12.166358947753906 ], [ 7.013328552246094, 6.7995829582214355, 7.995036125183106 ], [ 6.396277904510498, 1.2763265371322632, 12.166358947753906 ], [ 13.101080894470215, 1.2763265371322632, 7.995036125183106 ], [ 3.2812461853027344, 6.690178394317627, 16.467138290405273 ], [ 9.908153533935547, 6.812281608581543, 12.245868682861328 ], [ 3.660927057266236, 1.2763265371322632, 16.337682723999023 ], [ 9.722396850585938, 1.3059393167495728, 16.93062782287598 ], [ 3.660927057266236, 2.7616281509399414, 14.252020835876465 ], [ 10.504127502441406, 2.643481492996216, 14.456905364990234 ], [ 3.0438761711120605, 5.314281463623046, 14.252020835876467 ], [ 9.521817207336426, 5.284257888793945, 14.303954124450684 ], [ 6.396277904510498, 2.7616281509399414, 14.252020835876465 ], [ 13.15067195892334, 2.5449981689453125, 14.40543270111084 ], [ 0.308525413274765, 5.314281463623046, 14.252020835876465 ], [ 6.905379772186279, 5.451254367828368, 14.517419815063477 ], [ 0.7167515158653259, 6.858595848083496, 16.283443450927734 ], [ 7.118807315826416, 6.9061617851257315, 12.285640716552734 ], [ 6.48441219329834, 1.5091933012008667, 16.669492721557617 ], [ 13.101080894470215, 1.2763265371322632, 12.166358947753906 ], [ 12.6373291015625, 5.935339927673339, 14.769953727722168 ], [ 12.39745807647705, 6.935931205749511, 14.74140739440918 ], [ 12.160163879394531, 5.532907485961914, 15.589396476745604 ], [ 0.24141234159469604, 5.8656182289123535, 19.103527069091797 ] ], "chemical_formula_anonymous": "AB3C16D32", "chemical_formula_descriptive": "Sc16Ga32N1H3", "chemical_formula_reduced": "Ga32H3NSc16", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "H", "N", "Sc" ], "elements_ratios": [ 0.6153846153846154, 0.057692307692307696, 0.019230769230769232, 0.3076923076923077 ], "immutable_id": "oc20-1616056", "lattice_vectors": [ [ 13.40960693359375, 0, -4.171323299407959 ], [ 0, 8.075909614562988, -4.171323299407959 ], [ 0, 0, 33.37058639526367 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 52, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "N", "H", "H", "H" ], "system_name": "H3Nstar" } ]
[]
[]
[]
[]
[]
H3Ngas + star -> H3Nstar
[ 2, 1, 2 ]
{ "shift": 0.102, "sites_coords": [ [ 12.37, 5.74, 14.15 ] ], "top": true }
oc20-is2re_all_val_id_data
-5.02976
[]
[]
[ { "cartesian_site_positions": [ [ 3.55299569, 4.5020068, 23.70780373 ], [ 3.55302232, 10.61049252, 18.43962496 ], [ 3.55302232, 16.50323323, 24.92432886 ], [ 3.55302232, 6.90638946, 20.28318123 ], [ 3.55298593, 12.82215852, 26.93792009 ], [ 3.55302232, 1.01364876, 13.79847732 ], [ 1.18434096, 7.35594488, 26.09177941 ], [ 1.18434077, 12.96047046, 20.7015132 ], [ 1.18434077, 1.17498905, 19.57162479 ], [ 1.18434077, 4.87909212, 17.72806888 ], [ 1.18434077, 10.77183282, 24.21277278 ], [ 1.1843402, 16.71389081, 30.51738268 ], [ 8.29041269, 4.50200627, 23.7078035 ], [ 8.29038541, 10.61049252, 18.43962496 ], [ 8.29038541, 16.50323323, 24.92432886 ], [ 8.29038541, 6.90638946, 20.28318123 ], [ 8.29042198, 12.82215834, 26.93791966 ], [ 8.29038541, 1.01364876, 13.79847732 ], [ 5.92170405, 7.35596769, 26.09178106 ], [ 5.92170386, 12.96047046, 20.7015132 ], [ 5.92170386, 1.17498905, 19.57162479 ], [ 5.92170386, 4.87909212, 17.72806888 ], [ 5.92170386, 10.77183282, 24.21277278 ], [ 5.92170329, 16.71387773, 30.51734578 ], [ 3.55302232, 7.56808055, 16.69509843 ], [ 3.55302232, 13.46082125, 23.17980233 ], [ 3.55302393, 1.50989661, 22.05572806 ], [ 3.55302232, 8.35260523, 23.47819323 ], [ 3.55302232, 14.2453461, 18.12337781 ], [ 3.55302232, 2.45986452, 16.99348933 ], [ 1.18434077, 4.21740103, 21.31615132 ], [ 1.18434077, 10.53481594, 27.76512663 ], [ 1.18434077, 16.00288243, 22.44603973 ], [ 1.18434077, 3.43287618, 14.53305644 ], [ 1.18434077, 9.32561705, 21.01776042 ], [ 1.18434001, 15.36521676, 27.26625442 ], [ 8.29038541, 7.56808055, 16.69509843 ], [ 8.29038541, 13.46082125, 23.17980233 ], [ 8.29038797, 1.50989714, 22.05572865 ], [ 8.29038541, 8.35260523, 23.47819323 ], [ 8.29038541, 14.2453461, 18.12337781 ], [ 8.29038541, 2.45986452, 16.99348933 ], [ 5.92170386, 4.21740103, 21.31615132 ], [ 5.92170396, 10.53488666, 27.765069 ], [ 5.92170386, 16.00288243, 22.44603973 ], [ 5.92170386, 3.43287618, 14.53305644 ], [ 5.92170386, 9.32561705, 21.01776042 ], [ 5.92170292, 15.36513986, 27.26624474 ], [ 3.55302611, 9.44741682, 26.20748654 ], [ 3.55302232, 15.39750798, 20.88810606 ], [ 3.55302232, 3.61202657, 19.75821765 ], [ 3.55302232, 4.92592615, 15.28434713 ], [ 3.55302232, 10.81866703, 21.76905111 ], [ 3.55305339, 16.38420505, 28.38231547 ], [ 1.18433755, 2.16441635, 23.38202759 ], [ 1.18434077, 8.173455, 18.2530321 ], [ 1.18434077, 14.06619571, 24.73773601 ], [ 1.18434077, 6.85955525, 22.72690254 ], [ 1.18434077, 12.75229613, 17.37208712 ], [ 1.18434077, 0.96681455, 16.24219863 ], [ 8.29038105, 9.44741682, 26.20748654 ], [ 8.29038541, 15.39750798, 20.88810606 ], [ 8.29038541, 3.61202657, 19.75821765 ], [ 8.29038541, 4.92592615, 15.28434713 ], [ 8.29038541, 10.81866703, 21.76905111 ], [ 8.29035736, 16.38420505, 28.38231547 ], [ 5.92170216, 2.16441158, 23.38199428 ], [ 5.92170386, 8.173455, 18.2530321 ], [ 5.92170386, 14.06619571, 24.73773601 ], [ 5.92170386, 6.85955525, 22.72690254 ], [ 5.92170386, 12.75229613, 17.37208712 ], [ 5.92170386, 0.96681455, 16.24219863 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Cd24Ge24Sr24", "chemical_formula_reduced": "CdGeSr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Ge", "Sr" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-1565851", "lattice_vectors": [ [ 9.47472618, 0, 0 ], [ 0, 17.67822228, 7.61459239 ], [ 0, 0, 35.51855857 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ], "system_name": "star" } ]
[ -160.99543275 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.22808313369751, 8.139114379882812, 27.64183807373047 ], [ 4.155267238616943, 9.323925971984863, 28.591217041015625 ], [ 3.332420825958252, 7.559682369232178, 27.725189208984375 ], [ 6.111449718475342, 6.780343532562256, 28.206438064575195 ], [ 4.050034999847412, 9.160675048828125, 29.643440246582028 ], [ 4.209240913391113, 10.321221351623533, 28.20730400085449 ], [ 5.347070693969727, 7.331811428070068, 27.977291107177734 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "C2H4O1", "chemical_formula_reduced": "C2H4O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ], "immutable_id": "oc20-46", "lattice_vectors": [ [ 9.474725723266602, 0, 0 ], [ 0, 17.67822265625, 7.614592552185059 ], [ 0, 0, 35.518558502197266 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ogas" } ]
[ -35.676 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.5520472526550293, 4.501594066619873, 23.66855812072754 ], [ 3.553022384643555, 10.610492706298828, 18.439624786376953 ], [ 3.553022384643555, 16.503232955932617, 24.924329757690426 ], [ 3.553022384643555, 6.906389236450194, 20.28318214416504 ], [ 3.5558652877807617, 12.855306625366211, 27.033397674560547 ], [ 3.553022384643555, 1.0136487483978271, 13.798477172851562 ], [ 0.8055605292320251, 7.196208477020264, 26.134592056274414 ], [ 1.1843407154083252, 12.96047019958496, 20.701513290405273 ], [ 1.1843407154083252, 1.174989104270935, 19.571624755859375 ], [ 1.1843407154083252, 4.879092216491699, 17.728069305419922 ], [ 1.1843407154083252, 10.771832466125488, 24.212772369384766 ], [ 1.1701595783233645, 16.706317901611328, 30.52254295349121 ], [ 8.288533210754395, 4.522140979766846, 23.870180130004883 ], [ 8.290385246276855, 10.610492706298828, 18.439624786376953 ], [ 8.290385246276855, 16.503232955932617, 24.924329757690426 ], [ 8.290385246276855, 6.906389236450194, 20.28318214416504 ], [ 8.289722442626953, 12.886384963989258, 26.89235496520996 ], [ 8.290385246276855, 1.0136487483978271, 13.798477172851562 ], [ 6.288619041442871, 7.205931663513184, 26.124107360839844 ], [ 5.921703815460205, 12.96047019958496, 20.701513290405273 ], [ 5.921703815460205, 1.174989104270935, 19.571624755859375 ], [ 5.921703815460205, 4.879092216491699, 17.728069305419922 ], [ 5.921703815460205, 10.771832466125488, 24.212772369384766 ], [ 5.9287405014038095, 16.706743240356445, 30.52400016784668 ], [ 3.553022384643555, 7.568080425262451, 16.695098876953125 ], [ 3.553022384643555, 13.460821151733398, 23.17980194091797 ], [ 3.5522489547729497, 1.490492582321167, 22.051530838012695 ], [ 3.553022384643555, 8.352604866027832, 23.478193283081055 ], [ 3.553022384643555, 14.245346069335938, 18.123378753662106 ], [ 3.553022384643555, 2.459864616394043, 16.99349021911621 ], [ 1.1843407154083252, 4.217401027679443, 21.3161506652832 ], [ 1.1220921277999878, 10.580980300903319, 27.814359664916992 ], [ 1.1843407154083252, 16.00288200378418, 22.4460391998291 ], [ 1.1843407154083252, 3.4328761100769043, 14.533056259155273 ], [ 1.1843407154083252, 9.32561683654785, 21.01776123046875 ], [ 1.181395411491394, 15.371870040893553, 27.26148414611816 ], [ 8.290385246276855, 7.568080425262451, 16.695098876953125 ], [ 8.290385246276855, 13.460821151733398, 23.17980194091797 ], [ 8.28823471069336, 1.549925446510315, 22.055706024169922 ], [ 8.290385246276855, 8.352604866027832, 23.478193283081055 ], [ 8.290385246276855, 14.245346069335938, 18.123378753662106 ], [ 8.290385246276855, 2.459864616394043, 16.99349021911621 ], [ 5.921703815460205, 4.217401027679443, 21.3161506652832 ], [ 5.992319583892822, 10.578052520751953, 27.834321975708008 ], [ 5.921703815460205, 16.00288200378418, 22.4460391998291 ], [ 5.921703815460205, 3.4328761100769043, 14.533056259155273 ], [ 5.921703815460205, 9.32561683654785, 21.01776123046875 ], [ 5.92105770111084, 15.375162124633789, 27.260435104370117 ], [ 3.5559928417205815, 9.375626564025877, 26.13581085205078 ], [ 3.553022384643555, 15.397507667541502, 20.888105392456055 ], [ 3.553022384643555, 3.6120266914367676, 19.758216857910156 ], [ 3.553022384643555, 4.925926208496093, 15.284347534179688 ], [ 3.553022384643555, 10.8186674118042, 21.76905059814453 ], [ 3.550860404968262, 16.353689193725586, 28.394868850708004 ], [ 1.19268000125885, 2.1490938663482666, 23.383592605590817 ], [ 1.1843407154083252, 8.173455238342285, 18.253032684326172 ], [ 1.1843407154083252, 14.066195487976072, 24.737735748291012 ], [ 1.1843407154083252, 6.859555244445801, 22.72690200805664 ], [ 1.1843407154083252, 12.752296447753906, 17.372087478637695 ], [ 1.1843407154083252, 0.9668145775794982, 16.242198944091797 ], [ 8.291400909423828, 9.622832298278809, 26.189529418945312 ], [ 8.290385246276855, 15.397507667541502, 20.888105392456055 ], [ 8.290385246276855, 3.6120266914367676, 19.758216857910156 ], [ 8.290385246276855, 4.925926208496093, 15.284347534179688 ], [ 8.290385246276855, 10.8186674118042, 21.76905059814453 ], [ 8.288657188415527, 16.38387680053711, 28.376674652099606 ], [ 5.911199569702148, 2.149535894393921, 23.387388229370117 ], [ 5.921703815460205, 8.173455238342285, 18.253032684326172 ], [ 5.921703815460205, 14.066195487976072, 24.737735748291012 ], [ 5.921703815460205, 6.859555244445801, 22.72690200805664 ], [ 5.921703815460205, 12.752296447753906, 17.372087478637695 ], [ 5.921703815460205, 0.9668145775794982, 16.242198944091797 ], [ 3.5360159873962402, 7.582211971282959, 27.0870361328125 ], [ 3.477111339569092, 7.2115302085876465, 28.4126033782959 ], [ 3.5616197586059575, 6.703375339508057, 26.38249969482422 ], [ 8.272452354431152, 4.908404350280762, 26.906442642211914 ], [ 3.4706449508666997, 6.158465385437012, 28.73003578186035 ], [ 3.443182706832886, 7.95976972579956, 29.213542938232422 ], [ 8.280668258666992, 5.589799404144287, 26.20867156982422 ] ], "chemical_formula_anonymous": "AB2C4D24E24F24", "chemical_formula_descriptive": "Sr24Cd24Ge24C2H4O1", "chemical_formula_reduced": "C2Cd24Ge24H4OSr24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cd", "Ge", "H", "O", "Sr" ], "elements_ratios": [ 0.02531645569620253, 0.3037974683544304, 0.3037974683544304, 0.05063291139240506, 0.012658227848101266, 0.3037974683544304 ], "immutable_id": "oc20-1565851", "lattice_vectors": [ [ 9.474725723266602, 0, 0 ], [ 0, 17.67822265625, 7.614592552185059 ], [ 0, 0, 35.518558502197266 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 79, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ostar" } ]
[]
[]
[]
[]
[]
C2H4Ogas + star -> C2H4Ostar
[ 0, 2, 1 ]
{ "shift": 0.066, "sites_coords": [ [ 4.23, 8.14, 27.64 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.604897
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.2063016891479492, 2.1632258892059326, 19.809524536132812 ], [ 0.9659684896469116, 3.4795844554901123, 20.5305233001709 ], [ 0.8284094929695129, 0.09342523664236069, 20.943201065063477 ], [ 0.5880763530731201, 5.549385070800781, 21.664199829101562 ], [ 0.9817799329757692, 0.933469831943512, 20.483089447021484 ], [ 0.7414467930793763, 4.709340572357178, 21.20408821105957 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C2H2O2", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-32", "lattice_vectors": [ [ 11.374069213867188, 0, 0 ], [ 0, 11.374069213867188, 0 ], [ 0, 0, 30.33085060119629 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O", "O" ], "system_name": "CHOgas" } ]
[ -35.926 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 11.352245330810547, 2.159709930419922, 15.95548152923584 ], [ 0, 2.1632258892059326, 12.054360389709473 ], [ 11.372273445129395, 5.990657329559327, 15.989298820495605 ], [ 0, 5.954582214355469, 12.054360389709473 ], [ 11.37326717376709, 9.717625617980957, 15.995070457458494 ], [ 0, 9.745938301086426, 12.054360389709473 ], [ 3.816749811172486, 2.166970729827881, 16.012168884277344 ], [ 3.7913563251495366, 2.1632258892059326, 12.054360389709473 ], [ 3.7898929119110107, 5.949841022491455, 16.017017364501953 ], [ 3.7913563251495366, 5.954582214355469, 12.054360389709473 ], [ 3.788031339645386, 9.753810882568361, 16.021011352539062 ], [ 3.7913563251495366, 9.745938301086426, 12.054360389709473 ], [ 7.586913585662843, 2.166369676589966, 16.04400253295898 ], [ 7.582712650299073, 2.1632258892059326, 12.054360389709473 ], [ 7.59102487564087, 5.957242012023927, 16.026479721069336 ], [ 7.582712650299073, 5.954582214355469, 12.054360389709473 ], [ 7.591381072998048, 9.748181343078615, 16.027780532836914 ], [ 7.582712650299073, 9.745938301086426, 12.054360389709473 ], [ 1.8828785419464114, 0.28627416491508484, 15.856779098510744 ], [ 1.8937712907791138, 2.1659042835235596, 17.721454620361328 ], [ 0.000029800061383866705, 0.3373221158981324, 17.70014762878418 ], [ 1.8956781625747683, 0.2675476670265198, 12.054360389709473 ], [ 1.8956781625747683, 2.1632258892059326, 13.950037956237791 ], [ 0, 0.2675476670265198, 13.950037956237791 ], [ 1.8805806636810305, 4.042203903198242, 15.856554031372069 ], [ 1.8889461755752566, 5.96065902709961, 17.636436462402344 ], [ 11.37120819091797, 3.9996736049652104, 17.704214096069336 ], [ 1.8956781625747683, 4.05890417098999, 12.054360389709473 ], [ 1.8956781625747683, 5.954582214355469, 13.950037956237791 ], [ 0, 4.05890417098999, 13.950037956237791 ], [ 1.9035542011260986, 7.852478027343751, 15.834521293640137 ], [ 1.8927236795425417, 9.741544723510742, 17.640892028808594 ], [ 0.002973522758111358, 7.850115299224854, 17.645532608032227 ], [ 1.8956781625747683, 7.850260257720948, 12.054360389709473 ], [ 1.8956781625747683, 9.745938301086426, 13.950037956237791 ], [ 0, 7.850260257720948, 13.950037956237791 ], [ 5.690245628356934, 0.26373234391212463, 15.836079597473145 ], [ 5.69707727432251, 2.1658964157104497, 17.649959564208984 ], [ 3.8070685863494877, 0.2678278088569641, 17.6398811340332 ], [ 5.687034606933594, 0.2675476670265198, 12.054360389709473 ], [ 5.687034606933594, 2.1632258892059326, 13.950037956237791 ], [ 3.7913563251495366, 0.2675476670265198, 13.950037956237791 ], [ 5.69017505645752, 4.063141345977783, 15.837056159973143 ], [ 5.685199260711671, 5.962228298187256, 17.650598526000977 ], [ 3.80477237701416, 4.065754890441895, 17.640657424926758 ], [ 5.687034606933594, 4.05890417098999, 12.054360389709473 ], [ 5.687034606933594, 5.954582214355469, 13.950037956237791 ], [ 3.7913563251495366, 4.05890417098999, 13.950037956237791 ], [ 5.688027858734131, 7.852349281311035, 15.838256835937498 ], [ 5.684597969055176, 9.742091178894043, 17.651857376098633 ], [ 3.785787105560303, 7.849432468414307, 17.64774513244629 ], [ 5.687034606933594, 7.850260257720948, 12.054360389709473 ], [ 5.687034606933594, 9.745938301086426, 13.950037956237791 ], [ 3.7913563251495366, 7.850260257720948, 13.950037956237791 ], [ 9.500920295715332, 0.2645268440246582, 15.851533889770506 ], [ 9.458654403686523, 2.165055990219116, 17.665935516357422 ], [ 7.579822063446046, 0.2534224390983582, 17.647769927978516 ], [ 9.47839069366455, 0.2675476670265198, 12.054360389709473 ], [ 9.47839069366455, 2.1632258892059326, 13.950037956237791 ], [ 7.582712650299073, 0.2675476670265198, 13.950037956237791 ], [ 9.501277923583984, 4.063470363616943, 15.850866317749025 ], [ 9.494514465332033, 5.961138725280762, 17.649658203125 ], [ 7.580450057983399, 4.0778398513793945, 17.64883041381836 ], [ 9.47839069366455, 4.05890417098999, 12.054360389709473 ], [ 9.47839069366455, 5.954582214355469, 13.950037956237791 ], [ 7.582712650299073, 4.05890417098999, 13.950037956237791 ], [ 9.471927642822266, 7.851617336273193, 15.836938858032227 ], [ 9.493818283081055, 9.74443244934082, 17.651626586914062 ], [ 7.591039180755616, 7.852129459381104, 17.6544132232666 ], [ 9.47839069366455, 7.850260257720948, 12.054360389709473 ], [ 9.47839069366455, 9.745938301086426, 13.950037956237791 ], [ 7.582712650299073, 7.850260257720948, 13.950037956237791 ], [ 0.4378211200237275, 1.440903186798096, 19.352548599243164 ], [ 0.38558956980705267, 2.883249521255493, 19.34536361694336 ], [ 0.7294833064079286, 1.4664047956466675, 21.251056671142578 ], [ 0.6154950261116029, 4.410479068756104, 20.51140022277832 ], [ 0.6738606691360475, 0.7928548455238342, 20.53377342224121 ], [ 0.5622367262840272, 3.439554214477539, 20.602481842041016 ] ], "chemical_formula_anonymous": "ABCD9E27", "chemical_formula_descriptive": "Cr18Rh54C2H2O2", "chemical_formula_reduced": "CCr9HORh27", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cr", "H", "O", "Rh" ], "elements_ratios": [ 0.02564102564102564, 0.23076923076923078, 0.02564102564102564, 0.02564102564102564, 0.6923076923076923 ], "immutable_id": "oc20-1846193", "lattice_vectors": [ [ 11.374069213867188, 0, 0 ], [ 0, 11.374069213867188, 0 ], [ 0, 0, 30.33085060119629 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "C", "H", "H", "O", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 1.21, 2.16, 19.81 ] ], "top": false }
oc20-is2re_all_val_id_data
-3.574039
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.1390676498413086, 4.2703351974487305, 22.33270645141602 ], [ 2.1390676498413086, 2.7970385551452637, 21.958812713623047 ], [ 4.090508937835693, 5.31961727142334, 21.436613082885742 ], [ 2.1390676498413086, 4.3678717613220215, 23.39825248718262 ], [ 1.2654097080230713, 4.740097522735596, 21.93152618408203 ], [ 1.3751187324523926, 2.5925896167755127, 22.679563522338867 ], [ 3.298501491546631, 4.893758296966553, 21.8002986907959 ], [ 3.1529064178466797, 2.5257139205932617, 22.91532325744629 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H4O2", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-49", "lattice_vectors": [ [ 8.556270599365234, 0, 0 ], [ 0, 12.707955360412598, -1.7971763610839844 ], [ 0, 0, 30.551998138427734 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ogas" } ]
[ -42.88 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.1390676498413086, 9.636866569519043, 12.64013957977295 ], [ 2.1390676498413086, 2.85929012298584, 15.6354341506958 ], [ 2.1390676498413086, 3.7064871788024902, 11.4420223236084 ], [ 2.1373844146728516, 8.784797668457031, 16.80529594421387 ], [ 2.094248056411743, 1.8074544668197632, 19.671619415283203 ], [ 4.278135299682617, 0.3176988959312439, 12.939669609069824 ], [ 4.278135299682617, 6.248078346252441, 14.137786865234375 ], [ 0, 7.095275402069093, 9.944375991821289 ], [ 0, 12.178457260131836, 15.335904121398926 ], [ 8.549478530883789, 5.337912082672119, 18.179759979248047 ], [ 6.417202949523926, 9.636866569519043, 12.64013957977295 ], [ 6.417202949523926, 2.85929012298584, 15.6354341506958 ], [ 6.417202949523926, 3.7064871788024902, 11.4420223236084 ], [ 6.414499282836915, 8.785903930664062, 16.810190200805664 ], [ 6.432272911071778, 1.8341197967529297, 19.567829132080078 ], [ 0, 0.3176988959312439, 12.939669609069824 ], [ 0, 6.248078346252441, 14.137786865234375 ], [ 4.278135299682617, 7.095275402069093, 9.944375991821289 ], [ 4.278135299682617, 12.178457260131836, 15.335904121398926 ], [ 4.273391246795654, 5.337669372558594, 18.17366600036621 ], [ 4.278135299682617, 10.060464859008789, 10.543434143066406 ], [ 4.278135299682617, 3.282888412475586, 13.538727760314943 ], [ 4.28739070892334, 8.18529987335205, 18.67303466796875 ], [ 0, 9.213268280029297, 14.736845970153807 ], [ 4.2409467697143555, 2.4348256587982178, 17.715044021606445 ], [ 2.1390676498413086, 12.602056503295898, 13.239198684692383 ], [ 2.1390676498413086, 5.824479579925537, 16.234493255615234 ], [ 2.1390676498413086, 6.671676635742188, 12.041081428527832 ], [ 2.1408748626708984, 11.638322830200195, 17.23167228698731 ], [ 2.1390676498413086, 0.7412973642349243, 10.842964172363281 ], [ 0, 10.060464859008789, 10.543434143066406 ], [ 0, 3.282888412475586, 13.538727760314943 ], [ 8.547821044921875, 8.183391571044922, 18.674604415893555 ], [ 4.278135299682617, 9.213268280029297, 14.736845970153807 ], [ 0.022302091121673584, 2.4512555599212646, 17.724424362182617 ], [ 6.417202949523926, 12.602056503295898, 13.239198684692383 ], [ 6.417202949523926, 5.824479579925537, 16.234493255615234 ], [ 6.417202949523926, 6.671676635742188, 12.041081428527832 ], [ 6.39239501953125, 11.671716690063477, 17.302711486816406 ], [ 6.417202949523926, 0.7412973642349243, 10.842964172363281 ], [ 4.299422264099121, 10.299707412719727, 17.193164825439457 ], [ 0, 11.966658592224121, 8.746257781982422 ], [ 4.278135299682617, 4.341885089874268, 15.93496322631836 ], [ 0, 5.18908166885376, 11.741551399230959 ], [ 0, 11.119461059570312, 12.939669609069824 ], [ 2.1390676498413086, 10.695862770080566, 15.036375045776367 ], [ 2.1267478466033936, 3.9198024272918706, 18.069824218750004 ], [ 2.1390676498413086, 4.765483379364014, 13.838257789611816 ], [ 2.1390676498413086, 5.612680435180664, 9.644845962524416 ], [ 2.1390676498413086, 11.543059349060059, 10.842964172363281 ], [ 2.1390676498413086, 0.9530966877937317, 17.43260955810547 ], [ 2.1409411430358887, 6.784590244293214, 18.533233642578125 ], [ 2.1390676498413086, 7.730672836303711, 14.437315940856934 ], [ 2.1390676498413086, 8.57787036895752, 10.243905067443848 ], [ 2.1390676498413086, 1.8002938032150269, 13.239198684692385 ], [ 0, 1.376695156097412, 15.335904121398926 ], [ 4.278135299682617, 7.307074546813965, 16.53402137756348 ], [ 4.278135299682617, 8.154271125793457, 12.34061050415039 ], [ 4.305790424346925, 0.4683684706687927, 19.567546844482422 ], [ 0, 2.2238922119140625, 11.14249324798584 ], [ -0.007074752356857062, 10.282041549682617, 17.192150115966797 ], [ 4.278135299682617, 11.966658592224121, 8.746257781982422 ], [ 0, 4.341885089874268, 15.93496322631836 ], [ 4.278135299682617, 5.18908166885376, 11.741551399230959 ], [ 4.278135299682617, 11.119461059570312, 12.939669609069824 ], [ 6.417202949523926, 10.695862770080566, 15.036375045776367 ], [ 6.412452697753906, 3.9037561416625977, 18.040334701538086 ], [ 6.417202949523926, 4.765483379364014, 13.838257789611816 ], [ 6.417202949523926, 5.612680435180664, 9.644845962524416 ], [ 6.417202949523926, 11.543059349060059, 10.842964172363281 ], [ 6.417202949523926, 0.9530966877937317, 17.43260955810547 ], [ 6.415243148803712, 6.772178649902344, 18.5360164642334 ], [ 6.417202949523926, 7.730672836303711, 14.437315940856934 ], [ 6.417202949523926, 8.57787036895752, 10.243905067443848 ], [ 6.417202949523926, 1.8002938032150269, 13.239198684692385 ], [ 4.278135299682617, 1.376695156097412, 15.335904121398926 ], [ 0, 7.307074546813965, 16.53402137756348 ], [ 0, 8.154271125793457, 12.34061050415039 ], [ 0.0032134784851223235, 0.5022810697555542, 19.42873191833496 ], [ 4.278135299682617, 2.2238922119140625, 11.14249324798584 ], [ 1.725174069404602, 2.163266897201538, 22.664716720581055 ], [ 1.9996540546417236, 1.035041332244873, 21.695262908935547 ], [ 0.8714872598648071, 3.63898491859436, 21.629089355468754 ], [ 2.507197618484497, 2.2254836559295654, 23.445650100708008 ], [ 0.7474763989448547, 2.011981248855591, 23.158668518066406 ], [ 1.693190336227417, 0.02582688629627228, 22.01480484008789 ], [ 1.7702234983444216, 3.439180612564087, 21.958940505981445 ], [ 3.352847814559937, 1.077560305595398, 21.221702575683597 ] ], "chemical_formula_anonymous": "ABC2D10E10F20", "chemical_formula_descriptive": "Re20Ru20V40C2H4O2", "chemical_formula_reduced": "CH2ORe10Ru10V20", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Re", "Ru", "V" ], "elements_ratios": [ 0.022727272727272728, 0.045454545454545456, 0.022727272727272728, 0.22727272727272727, 0.22727272727272727, 0.45454545454545453 ], "immutable_id": "oc20-2171747", "lattice_vectors": [ [ 8.556270599365234, 0, 0 ], [ 0, 12.707955360412598, -1.7971763610839844 ], [ 0, 0, 30.551998138427734 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 88, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 2.14, 2.8, 21.96 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.073783
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.462905883789064, 10.089430809020996, 27.452939987182617 ], [ 8.865116119384766, 10.01443099975586, 28.848440170288086 ], [ 8.664084434509277, 9.062561988830566, 29.29389762878418 ], [ 8.64533519744873, 10.913503646850588, 29.385341644287106 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C2H2", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-24", "lattice_vectors": [ [ 8.338805198669434, 0, 2.8332014083862305 ], [ 4.659064769744873, 11.286648750305176, 1.7422031164169312 ], [ 0, 0, 35.764129638671875 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H" ], "system_name": "CHgas" } ]
[ -21.518 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 11.18722915649414, 7.586541652679443, 27.060922622680664 ], [ 7.826692581176758, 4.6671576499938965, 17.045469284057617 ], [ 5.902041435241699, 10.258974075317383, 22.561235427856445 ], [ 4.577225208282471, 1.8454957008361819, 18.8819637298584 ], [ 8.420644760131838, 9.441152572631836, 19.470672607421875 ], [ 5.171176910400391, 6.619490623474121, 21.30716514587402 ], [ 7.011047363281251, 0.9761664271354675, 15.891977310180664 ], [ 1.8298633098602297, 3.8419179916381836, 23.091522216796875 ], [ 8.207609176635744, 9.498602867126465, 25.475585937500004 ], [ 5.09098482131958, 6.663951396942139, 15.272897720336914 ], [ 6.93085527420044, 1.0206271409988403, 21.779085159301758 ], [ 1.8415173292160036, 3.842289209365845, 17.109390258789062 ], [ 11.156352996826172, 7.444359302520753, 21.24324607849121 ], [ 7.737931251525879, 4.540772438049316, 23.22965431213379 ], [ 6.067014694213868, 10.266021728515627, 16.573551177978516 ], [ 4.663438320159912, 1.8598095178604126, 24.840713500976562 ], [ 8.155676841735842, 7.773590087890625, 22.400419235229492 ], [ 4.622000217437745, 4.961713790893555, 24.308279037475586 ], [ 11.40514373779297, 10.59525203704834, 20.56392478942871 ], [ 1.6567416191101074, 2.130265712738037, 14.15202808380127 ], [ 3.5506577491760254, 1.0802291631698608, 21.8504695892334 ], [ 4.960254669189453, 9.545215606689453, 13.507788658142092 ], [ 6.8001251220703125, 3.9018912315368652, 20.013975143432617 ], [ 10.049592971801758, 6.723553180694581, 18.17748260498047 ], [ 11.3411283493042, 9.15638256072998, 24.200607299804688 ], [ 8.141505241394043, 6.393123149871827, 26.103071212768555 ], [ 1.5927258729934695, 0.6913964152336121, 17.788711547851562 ], [ 4.842193126678468, 3.5130586624145512, 15.952218055725098 ], [ 2.9482772350311284, 4.5630950927734375, 20.17515373229981 ], [ 7.968624114990234, 1.5525791645050049, 24.88206672668457 ], [ 6.197744846343994, 7.384757518768311, 18.338661193847656 ], [ 9.447212219238283, 10.206419944763184, 16.502166748046875 ], [ 11.024538040161133, 10.639140129089355, 26.475162506103516 ], [ 8.086177825927734, 7.838552951812745, 16.41657257080078 ], [ 1.5872429609298708, 2.1952285766601562, 20.089557647705078 ], [ 4.836710453033447, 5.016890525817871, 18.25306510925293 ], [ 9.398750305175781, 10.206856727600098, 22.37778091430664 ], [ 6.294437408447266, 7.11621618270874, 24.162132263183594 ], [ 7.989153385162353, 1.741870641708374, 18.799083709716797 ], [ 2.8998155593872075, 4.563532829284668, 14.129389762878418 ], [ 10.098053932189943, 6.723115921020508, 24.22324562072754 ], [ 6.8485870361328125, 3.9014537334442143, 14.1383638381958 ], [ 5.008716583251953, 9.544777870178223, 19.553552627563477 ], [ 3.5991194248199463, 1.07979154586792, 15.97485637664795 ], [ 8.16115951538086, 6.2697577476501465, 20.099571228027344 ], [ 4.911692142486572, 3.4480957984924316, 21.936063766479492 ], [ 11.410627365112306, 9.09142017364502, 18.263078689575195 ], [ 1.7389172315597534, 0.7913666367530823, 23.59440040588379 ], [ 9.737678527832031, 10.18695068359375, 27.79201316833496 ], [ 8.874309539794922, 9.96304702758789, 28.794574737548825 ], [ 8.34956741333008, 9.007153511047363, 28.950366973876953 ], [ 8.658327102661133, 10.737218856811523, 29.55204200744629 ] ], "chemical_formula_anonymous": "ABC8D8E8", "chemical_formula_descriptive": "Ca16Sb16Pt16C2H2", "chemical_formula_reduced": "CCa8HPt8Sb8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "Pt", "Sb" ], "elements_ratios": [ 0.038461538461538464, 0.3076923076923077, 0.038461538461538464, 0.3076923076923077, 0.3076923076923077 ], "immutable_id": "oc20-1241266", "lattice_vectors": [ [ 8.338805198669434, 0, 2.8332014083862305 ], [ 4.659064769744873, 11.286648750305176, 1.7422031164169312 ], [ 0, 0, 35.764129638671875 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 52, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "C", "C", "H", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 2 ]
{ "shift": 0.049, "sites_coords": [ [ 9.46, 10.09, 27.45 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.968635
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 11.95211410522461, 11.315352439880371, 21.004638671874996 ], [ 12.026483535766603, 10.07750606536865, 20.125659942626953 ], [ 11.85790538787842, 11.02035331726074, 22.028846740722656 ], [ 11.102967262268068, 11.90229606628418, 20.722951889038086 ], [ 13.942303657531738, 12.60948371887207, 20.72810935974121 ], [ 11.982152938842775, 9.10405921936035, 20.567626953125 ], [ 13.13456916809082, 12.084250450134277, 20.840341567993164 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "C2H4O1", "chemical_formula_reduced": "C2H4O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ], "immutable_id": "oc20-47", "lattice_vectors": [ [ 14.963228225708008, 0, 0 ], [ 0, 19.497644424438477, 3.752323627471924 ], [ 0, 0, 30.01858901977539 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ogas" } ]
[ -35.676 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.611210823059082, 2.091871738433838, 16.852182388305664 ], [ 5.611210823059082, 8.591086387634277, 13.09985828399658 ], [ 5.611210823059082, 15.090301513671875, 16.852182388305664 ], [ 5.611210823059082, 4.487224102020264, 12.297788619995115 ], [ 5.611210823059082, 10.986438751220701, 16.05011177062988 ], [ 5.6146321296691895, 17.46854019165039, 19.775659561157227 ], [ 5.611210823059082, 0.7345530986785888, 12.897098541259764 ], [ 5.600061416625977, 7.325679302215575, 16.690771102905273 ], [ 5.613024711608888, 14.157396316528319, 20.091743469238278 ], [ 1.870403528213501, 8.47402286529541, 12.897097587585447 ], [ 1.870403528213501, 14.973237991333006, 16.64942169189453 ], [ 1.8729836940765383, 1.7562243938446043, 16.692836761474606 ], [ 1.870403528213501, 4.7213521003723145, 12.297788619995117 ], [ 1.870403528213501, 11.220566749572752, 16.05011177062988 ], [ 1.8426946401596072, 17.68477630615234, 19.850465774536133 ], [ 1.870403528213501, 7.116703987121581, 16.852182388305664 ], [ 1.571569323539734, 13.802803993225098, 20.344236373901367 ], [ 1.870403528213501, 0.617489218711853, 13.099858283996582 ], [ 13.092824935913086, 2.091871738433838, 16.852182388305664 ], [ 13.092824935913086, 8.591086387634277, 13.09985828399658 ], [ 13.092824935913086, 15.090301513671875, 16.852182388305664 ], [ 13.092824935913086, 4.487224102020264, 12.297788619995115 ], [ 13.092824935913086, 10.986438751220701, 16.05011177062988 ], [ 13.076900482177736, 17.42769432067871, 19.808713912963867 ], [ 13.092824935913086, 0.7345530986785888, 12.897098541259764 ], [ 13.059278488159181, 7.403646945953369, 16.66616058349609 ], [ 13.104374885559084, 13.810992240905762, 20.476825714111325 ], [ 9.352018356323242, 8.47402286529541, 12.897097587585447 ], [ 9.352018356323242, 14.973237991333006, 16.64942169189453 ], [ 9.373068809509277, 1.7861919403076172, 16.698476791381836 ], [ 9.352018356323242, 4.7213521003723145, 12.297788619995117 ], [ 9.352018356323242, 11.220566749572752, 16.05011177062988 ], [ 9.399013519287111, 17.643539428710938, 19.866798400878906 ], [ 9.352018356323242, 7.116703987121581, 16.852182388305664 ], [ 9.698511123657227, 13.727241516113281, 20.328689575195312 ], [ 9.352018356323242, 0.617489218711853, 13.099858283996582 ], [ 0.026515290141105652, 4.526040077209472, 17.45075225830078 ], [ 0, 11.103503227233885, 13.559953689575194 ], [ 0, 17.602718353271484, 17.31227684020996 ], [ 14.914852142333986, 9.467841148376465, 18.166213989257812 ], [ 0, 15.830991744995115, 14.243557929992674 ], [ 0, 2.8325619697570796, 14.243557929992676 ], [ 3.70929765701294, 9.427300453186035, 18.22700500488281 ], [ 3.740807056427002, 15.830991744995115, 14.243557929992674 ], [ 3.740807056427002, 2.8325619697570796, 14.243557929992676 ], [ 3.9719431400299072, 19.013809204101562, 21.84596824645996 ], [ 3.740807056427002, 6.376014232635498, 14.243557929992676 ], [ 3.7334456443786626, 12.992548942565918, 18.021244049072266 ], [ 3.7089121341705327, 4.5069732666015625, 17.453125 ], [ 3.740807056427002, 11.103503227233885, 13.559953689575194 ], [ 3.740807056427002, 17.602718353271484, 17.31227684020996 ], [ 14.720255851745605, 19.025564193725586, 21.84457015991211 ], [ 0, 6.376014232635498, 14.243557929992676 ], [ 14.883833885192873, 12.931148529052734, 17.931989669799805 ], [ 7.527851104736328, 4.50820255279541, 17.454797744750977 ], [ 7.481614112854004, 11.103503227233885, 13.559953689575194 ], [ 7.481614112854004, 17.602718353271484, 17.31227684020996 ], [ 7.468524456024171, 9.434245109558105, 18.214555740356445 ], [ 7.481614112854004, 15.830991744995115, 14.243557929992674 ], [ 7.481614112854004, 2.8325619697570796, 14.243557929992676 ], [ 11.149148941040039, 9.44888687133789, 19.60561943054199 ], [ 11.222421646118164, 15.830991744995115, 14.243557929992674 ], [ 11.222421646118164, 2.8325619697570796, 14.243557929992676 ], [ 11.441595077514648, 19.044187545776367, 21.853942871093746 ], [ 11.222421646118164, 6.376014232635498, 14.243557929992676 ], [ 11.35024642944336, 12.859583854675291, 17.94683837890625 ], [ 11.230274200439453, 4.6055402755737305, 17.49688339233398 ], [ 11.222421646118164, 11.103503227233885, 13.559953689575194 ], [ 11.222421646118164, 17.602718353271484, 17.31227684020996 ], [ 7.274411201477052, 19.01527595520019, 21.826507568359375 ], [ 7.481614112854004, 6.376014232635498, 14.243557929992676 ], [ 7.464684009552003, 12.986633300781248, 17.998104095458984 ], [ 1.870403528213501, 4.604288101196289, 15.266464233398436 ], [ 1.8520294427871704, 11.287673950195312, 18.789051055908203 ], [ 1.870403528213501, 17.602718353271484, 15.266464233398436 ], [ 5.611210823059082, 4.604288101196289, 15.266464233398436 ], [ 5.590351104736329, 11.291513442993162, 18.827430725097656 ], [ 5.611210823059082, 17.602718353271484, 15.266464233398436 ], [ 0.10662961006164552, 2.1155953407287598, 18.600782394409176 ], [ 0.2736455798149109, 8.937097549438477, 15.266464233398436 ], [ 0.1323647201061249, 15.50796890258789, 19.027595520019528 ], [ 3.8382844924926762, 6.846529960632323, 18.608070373535156 ], [ 4.014452934265137, 13.26990795135498, 15.266464233398438 ], [ 4.014452934265137, 0.27147799730300903, 15.266464233398438 ], [ 7.379859924316406, 6.853543281555175, 18.600036621093746 ], [ 7.207968711853028, 13.26990795135498, 15.266464233398438 ], [ 7.207968711853028, 0.27147799730300903, 15.266464233398438 ], [ 3.6424911022186284, 2.099877119064331, 18.605131149291992 ], [ 3.4671616554260254, 8.937097549438477, 15.266464233398436 ], [ 3.476056814193726, 15.501839637756346, 19.17128181457519 ], [ 9.352018356323242, 4.604288101196289, 15.266464233398436 ], [ 9.36190986633301, 11.264512062072754, 18.755041122436523 ], [ 9.352018356323242, 17.602718353271484, 15.266464233398436 ], [ 13.092824935913086, 4.604288101196289, 15.266464233398436 ], [ 13.189644813537598, 11.34192371368408, 19.170251846313473 ], [ 13.092824935913086, 17.602718353271484, 15.266464233398436 ], [ 7.578320980072022, 2.1009843349456787, 18.600381851196286 ], [ 7.755259990692139, 8.937097549438477, 15.266464233398436 ], [ 7.75985336303711, 15.488517761230469, 19.165124893188477 ], [ 11.320096015930176, 7.023505687713623, 18.576507568359375 ], [ 11.49606704711914, 13.26990795135498, 15.266464233398438 ], [ 11.49606704711914, 0.27147799730300903, 15.266464233398438 ], [ 14.82453441619873, 6.878755569458007, 18.583906173706055 ], [ 14.689582824707033, 13.26990795135498, 15.266464233398438 ], [ 14.689582824707033, 0.27147799730300903, 15.266464233398438 ], [ 11.142155647277832, 2.1543431282043457, 18.58401107788086 ], [ 10.94877624511719, 8.937097549438477, 15.266464233398436 ], [ 11.10543727874756, 15.475554466247557, 19.007253646850582 ], [ 11.334942817687988, 11.718974113464354, 21.85153770446777 ], [ 12.266412734985352, 10.813179969787596, 21.03784942626953 ], [ 11.587645530700684, 11.654932022094727, 22.928443908691406 ], [ 10.267470359802246, 11.405374526977537, 21.765565872192383 ], [ 14.885333061218262, 13.519346237182617, 21.50859832763672 ], [ 12.959168434143066, 10.251240730285645, 21.683403015136715 ], [ 11.372022628784181, 13.145900726318358, 21.48456382751465 ] ], "chemical_formula_anonymous": "AB2C4D36E36F36", "chemical_formula_descriptive": "Sc36Sn36Pt36C2H4O1", "chemical_formula_reduced": "C2H4OPt36Sc36Sn36", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Pt", "Sc", "Sn" ], "elements_ratios": [ 0.017391304347826087, 0.034782608695652174, 0.008695652173913044, 0.3130434782608696, 0.3130434782608696, 0.3130434782608696 ], "immutable_id": "oc20-1563767", "lattice_vectors": [ [ 14.963228225708008, 0, 0 ], [ 0, 19.497644424438477, 3.752323627471924 ], [ 0, 0, 30.01858901977539 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 115, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ostar" } ]
[]
[]
[]
[]
[]
C2H4Ogas + star -> C2H4Ostar
[ 2, 1, 0 ]
{ "shift": 0.101, "sites_coords": [ [ 12.03, 10.08, 20.13 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.424104
[]
[]
[ { "cartesian_site_positions": [ [ 3.40413634, 1.45563411, 13.18986575 ], [ 0.82629101, 9.05296039, 14.25561852 ], [ 3.64656222, 4.95274484, 17.24657062 ], [ -0.72319188, 9.05296039, 10.51740728 ], [ 2.1152137, 5.25429719, 13.7227423 ], [ 4.9199179, 1.31982765, 16.83224176 ], [ 3.05898145, 9.94035526, 13.33017181 ], [ 5.7752829, 6.10539789, 16.34351386 ], [ 5.63682691, 2.34302898, 12.26441902 ], [ 4.34790409, 6.14169218, 12.79729556 ], [ 7.1881635, 2.28050385, 15.97156455 ], [ 1.50949856, 9.94035526, 9.59196056 ], [ 5.47473968, 9.05296039, 10.13929886 ], [ 8.31314526, 5.25429719, 13.34463388 ], [ 11.12173278, 1.44324496, 16.55469949 ], [ 7.02422257, 9.05296039, 13.8775101 ], [ 9.86329126, 5.08195702, 16.93694077 ], [ 9.6020679, 1.45563411, 12.81175733 ], [ -4.688433, 9.94035526, 9.97006898 ], [ -1.85002747, 6.14169218, 13.17540398 ], [ 0.93239893, 2.31846914, 16.34571379 ], [ -3.13895011, 9.94035526, 13.70828023 ], [ -0.30365863, 6.07289994, 16.83058325 ], [ -0.56110465, 2.34302898, 12.64252744 ], [ 0.93287457, 10.18914794, 12.02080748 ], [ 3.67542645, 6.44204932, 15.29238977 ], [ 3.51072003, 2.59182166, 10.9550547 ], [ 5.53024322, 1.20684143, 14.49923007 ], [ 2.95681634, 8.98985841, 15.74202184 ], [ 2.69183769, 5.00550451, 11.29389538 ], [ 4.88243181, 0.00012661, 11.77925213 ], [ 2.30458641, 7.59745278, 12.84500493 ], [ 5.21093091, 3.68728233, 16.12036595 ], [ 6.95368532, 0.01295633, 16.85005938 ], [ 1.32012585, 7.59719968, 10.46969793 ], [ 4.15853139, 3.79853659, 13.67503262 ], [ 6.38100668, 8.40722352, 16.20589491 ], [ 6.26511837, 4.74444621, 11.99882723 ], [ 9.1035239, 0.94578313, 15.20416192 ], [ 4.97672831, 8.55087464, 12.54043472 ], [ 7.77063242, 4.82530953, 15.84416946 ], [ 7.55457359, 0.95354847, 11.47468161 ], [ 5.08577068, 10.47210614, 14.73850847 ], [ 4.8464481, 6.65154316, 10.40489066 ], [ 7.6848538, 2.85287996, 13.61022567 ], [ 6.3953984, 6.64377781, 14.13437097 ], [ 9.18346364, 2.79309511, 17.19324033 ], [ 3.55699287, 10.4424409, 10.92903627 ], [ -3.56552148, 9.80810948, 16.31731218 ], [ 8.4197289, 6.39048486, 11.10982281 ], [ -1.13772864, 2.59182166, 15.07137436 ], [ 7.60084643, 8.80416771, 11.44866319 ], [ -1.95661098, 5.00550451, 15.41021505 ], [ 0.82940679, 1.08410651, 18.47570544 ], [ 0.23398314, 0.00012661, 15.89557179 ], [ -2.35800791, 7.37723098, 17.09987934 ], [ 9.79144061, 3.79878969, 11.93401996 ], [ -3.32832282, 7.59719968, 14.58601759 ], [ -0.52496104, 3.79839608, 17.79658987 ], [ 6.22913477, 11.39586276, 10.62446606 ], [ -1.22173589, 8.54310941, 12.90981218 ], [ 1.59689413, 4.70132425, 16.11982857 ], [ 1.35610945, 0.94578313, 11.8440591 ], [ 2.90612492, 0.95354847, 15.59100128 ], [ 0.34833758, 8.38532419, 16.62678412 ], [ 0.06771939, 4.75221156, 12.38566659 ], [ -2.64040611, 10.45020624, 11.31587563 ], [ 0.19799943, 6.65154316, 14.52121033 ], [ 3.0517108, 2.68005921, 17.75332651 ], [ -1.12868031, 10.40256326, 15.0761727 ], [ -1.35201605, 6.64377781, 10.77426814 ], [ 1.48638961, 2.84511473, 13.97960314 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Co24Ge48", "chemical_formula_reduced": "CoGe2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Ge" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-479263", "lattice_vectors": [ [ 12.39586312, 0, -0.75621684 ], [ -5.41625099, 11.39598937, -2.13958191 ], [ 0, 0, 30.66190682 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ], "system_name": "star" } ]
[ -343.89693865 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.857924461364747, 7.373628616333009, 19.068510055541992 ], [ 4.83522367477417, 5.951189041137695, 18.533205032348633 ], [ 6.784505367279052, 8.510679244995117, 18.227378845214844 ], [ 4.8827171325683585, 4.103328704833984, 20.04821586608887 ], [ 4.895097255706788, 7.351797580718994, 20.137639999389652 ], [ 3.974202156066895, 7.887665748596191, 18.75275421142578 ], [ 6.002587318420408, 8.049199104309082, 18.568758010864258 ], [ 4.863441467285156, 4.853297233581543, 19.433338165283203 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H4O2", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-50", "lattice_vectors": [ [ 12.39586353302002, 0, -0.756216824054718 ], [ -5.416251182556152, 11.395989418029785, -2.1395819187164307 ], [ 0, 0, 30.661907196044922 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ogas" } ]
[ -42.88 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.404136419296265, 1.4556341171264648, 13.189866065979006 ], [ 0.8262910246849053, 9.052960395812988, 14.25561809539795 ], [ 3.761306762695313, 5.004136562347412, 17.246696472167972 ], [ -0.7231918573379519, 9.052960395812988, 10.517407417297363 ], [ 2.1152136325836186, 5.254297256469727, 13.722742080688478 ], [ 4.913202285766602, 1.3334455490112305, 16.827381134033203 ], [ 3.0589814186096196, 9.94035530090332, 13.330171585083008 ], [ 5.756900310516357, 6.1323089599609375, 16.509435653686523 ], [ 5.636826992034912, 2.343029022216797, 12.264418601989748 ], [ 4.3479042053222665, 6.141692161560059, 12.797295570373537 ], [ 7.194561958312987, 2.284254789352417, 15.967507362365724 ], [ 1.5094985961914065, 9.94035530090332, 9.591960906982422 ], [ 5.474739551544189, 9.052960395812988, 10.139298439025879 ], [ 8.313145637512207, 5.254297256469727, 13.344634056091309 ], [ 11.107672691345215, 1.4467848539352417, 16.566083908081055 ], [ 7.0242223739624015, 9.052960395812988, 13.877510070800783 ], [ 9.83594036102295, 5.090590476989746, 16.930526733398438 ], [ 9.602067947387695, 1.4556341171264648, 12.81175708770752 ], [ -4.6884331703186035, 9.94035530090332, 9.970068931579592 ], [ -1.8500274419784544, 6.141692161560059, 13.175403594970703 ], [ 0.9085960984230039, 2.306980848312378, 16.34268188476563 ], [ -3.1389501094818115, 9.94035530090332, 13.70828056335449 ], [ -0.3195613324642181, 6.082709789276123, 16.83268928527832 ], [ -0.5611046552658081, 2.343029022216797, 12.64252758026123 ], [ 0.9328745603561396, 10.18914794921875, 12.020807266235353 ], [ 3.7151606082916255, 6.444301605224609, 15.2499475479126 ], [ 3.5107200145721436, 2.5918216705322266, 10.95505428314209 ], [ 5.530243396759033, 1.2068414688110352, 14.49923038482666 ], [ 2.9719095230102544, 8.973870277404785, 15.708503723144531 ], [ 2.691837787628174, 5.005504608154297, 11.293895721435549 ], [ 4.882431983947754, 0.0001266094477614388, 11.779252052307129 ], [ 2.304586410522461, 7.597452640533447, 12.84500503540039 ], [ 5.22502613067627, 3.6697900295257573, 16.06262969970703 ], [ 6.940268516540527, 0.024165309965610504, 16.8385066986084 ], [ 1.320125818252564, 7.597199440002442, 10.46969795227051 ], [ 4.158531188964844, 3.798536539077759, 13.675032615661621 ], [ 6.424136161804199, 8.38260555267334, 16.175668716430668 ], [ 6.26511859893799, 4.744446277618408, 11.99882698059082 ], [ 9.103524208068848, 0.9457831382751466, 15.204161643981935 ], [ 4.976728439331055, 8.55087471008301, 12.54043483734131 ], [ 7.751420021057128, 4.8395819664001465, 15.820101737976074 ], [ 7.554573535919189, 0.9535484910011293, 11.474681854248047 ], [ 5.0833425521850595, 10.480844497680664, 14.73282241821289 ], [ 4.846447944641113, 6.651543140411377, 10.404891014099121 ], [ 7.684854030609131, 2.8528800010681157, 13.610225677490234 ], [ 6.395398616790771, 6.64377784729004, 14.134370803833008 ], [ 9.182137489318848, 2.79459810256958, 17.19143295288086 ], [ 3.556992769241333, 10.4424409866333, 10.929036140441896 ], [ -3.5595991611480717, 9.840015411376953, 16.304773330688477 ], [ 8.419729232788084, 6.390484809875488, 11.109823226928711 ], [ -1.1377286911010742, 2.5918216705322266, 15.071373939514162 ], [ 7.600846290588378, 8.804167747497559, 11.448662757873535 ], [ -1.9566110372543337, 5.005504608154297, 15.410215377807617 ], [ 0.8313566446304321, 1.0995910167694092, 18.46940612792969 ], [ 0.2339831441640854, 0.0001266094477614388, 15.8955717086792 ], [ -2.3736019134521484, 7.385074138641357, 17.086538314819336 ], [ 9.791440963745117, 3.7987897396087646, 11.934020042419435 ], [ -3.3283228874206547, 7.597199440002442, 14.58601760864258 ], [ -0.5371369123458862, 3.81506085395813, 17.786354064941406 ], [ 6.2291345596313485, 11.395862579345705, 10.624465942382812 ], [ -1.2217358350753784, 8.543108940124512, 12.909811973571777 ], [ 1.601496458053589, 4.720355033874512, 16.179677963256836 ], [ 1.3561094999313354, 0.9457831382751466, 11.844058990478516 ], [ 2.9061248302459717, 0.9535484910011293, 15.591001510620119 ], [ 0.36225521564483615, 8.37796688079834, 16.626443862915043 ], [ 0.06771939247846619, 4.752211570739746, 12.385666847229006 ], [ -2.6404061317443848, 10.45020580291748, 11.315876007080078 ], [ 0.19799943268299108, 6.651543140411377, 14.521210670471193 ], [ 3.0317792892456055, 2.7308647632598877, 17.72209930419922 ], [ -1.1232333183288576, 10.404452323913574, 15.0770959854126 ], [ -1.352016091346741, 6.64377784729004, 10.774268150329592 ], [ 1.4863896369934082, 2.8451147079467773, 13.979602813720703 ], [ 4.481836795806886, 7.103989601135254, 19.1455078125 ], [ 5.046611309051514, 5.912261962890625, 18.356616973876953 ], [ 6.16230010986328, 7.544309616088868, 20.062191009521488 ], [ 6.3005080223083505, 4.477574825286865, 18.76343536376953 ], [ 3.939686775207519, 6.701592922210693, 20.02852821350098 ], [ 3.7709743976593018, 7.674888610839844, 18.528926849365234 ], [ 5.489314556121826, 8.046600341796875, 19.56487464904785 ], [ 5.900911808013915, 5.239965915679932, 19.23075675964356 ] ], "chemical_formula_anonymous": "ABC2D12E24", "chemical_formula_descriptive": "Co24Ge48C2H4O2", "chemical_formula_reduced": "CCo12Ge24H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "Ge", "H", "O" ], "elements_ratios": [ 0.025, 0.3, 0.6, 0.05, 0.025 ], "immutable_id": "oc20-1290747", "lattice_vectors": [ [ 12.39586353302002, 0, -0.756216824054718 ], [ -5.416251182556152, 11.395989418029785, -2.1395819187164307 ], [ 0, 0, 30.661907196044922 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 2, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 4.84, 5.95, 18.53 ] ], "top": true }
oc20-is2re_all_val_id_data
-0.912211
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 11.61890983581543, 3.722217559814453, 22.16861915588379 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H1", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-1", "lattice_vectors": [ [ 11.995515823364258, 0, 1.953778862953186 ], [ 7.1866559982299805, 8.009210586547852, -0.9223829507827759 ], [ 0, 0, 32.40087127685547 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H" ], "system_name": "Hgas" } ]
[ -3.477 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.672868728637695, 3.2036843299865723, 11.752862930297852 ], [ 11.75240993499756, 2.4027631282806396, 13.706642150878906 ], [ 0, 0, 15.660421371459961 ], [ 3.8364343643188477, 1.6018421649932861, 13.706642150878906 ], [ 7.915975093841553, 0.8009210824966431, 15.660421371459961 ], [ 8.99219799041748, 3.337171077728271, 14.452936172485352 ], [ 13.071739196777344, 2.5362501144409175, 16.406715393066406 ], [ 1.3193292617797852, 0.13348686695098877, 12.960348129272461 ], [ 5.155763626098634, 1.735329031944275, 16.406715393066406 ], [ 9.235304832458498, 0.9344079494476317, 12.960348129272461 ], [ 6.353539466857911, 3.070197343826294, 14.452936172485352 ], [ 10.433080673217773, 2.2692763805389404, 16.406715393066406 ], [ 14.269515037536623, 3.8711183071136475, 14.452936172485352 ], [ 2.517105102539063, 1.4683552980422971, 11.006569862365723 ], [ 6.5966458320617685, 0.6674342155456543, 12.960348129272463 ], [ 7.672868728637695, 3.2036843299865723, 17.15300941467285 ], [ 11.75240993499756, 2.4027631282806396, 19.106786727905273 ], [ 0.10530701279640198, 0.006416258867830038, 20.81338882446289 ], [ 3.8364343643188477, 1.6018421649932861, 19.106786727905273 ], [ 7.869832992553712, 0.6833593845367432, 21.00703239440918 ], [ 9.092531204223633, 3.2759146690368652, 19.796632766723633 ], [ 13.073552131652834, 2.5592954158782955, 21.80474090576172 ], [ 1.3193292617797852, 0.13348686695098877, 18.360492706298828 ], [ 4.990377902984619, 1.3826934099197388, 21.60987091064453 ], [ 9.235304832458498, 0.9344079494476317, 18.36049461364746 ], [ 6.308407306671143, 3.1060144901275635, 19.90517807006836 ], [ 10.46788215637207, 2.2843003273010254, 21.79249382019043 ], [ 14.269515037536623, 3.8711183071136475, 19.85308074951172 ], [ 2.517105102539063, 1.4683552980422971, 16.406715393066406 ], [ 6.5966458320617685, 0.6674342155456543, 18.360492706298828 ], [ 11.266197204589846, 7.208289623260498, 11.291671752929688 ], [ 15.34573745727539, 6.4073686599731445, 13.24545097351074 ], [ 3.5933279991149907, 4.004605293273926, 15.19922924041748 ], [ 7.429762363433839, 5.606447219848633, 13.245450973510742 ], [ 11.509303092956543, 4.805526256561279, 15.19922924041748 ], [ 12.58552646636963, 7.341776371002197, 13.991744041442873 ], [ 16.665067672729492, 6.540855407714844, 15.945523262023926 ], [ 4.912657260894775, 4.138092041015625, 12.499156951904297 ], [ 8.749092102050781, 5.73993444442749, 15.945523262023926 ], [ 12.828632354736326, 4.9390130043029785, 12.499156951904297 ], [ 9.946867942810059, 7.074802875518798, 13.991744041442871 ], [ 14.026408195495607, 6.273881435394287, 15.945523262023926 ], [ 17.862842559814457, 7.8757238388061515, 13.99174499511719 ], [ 6.110433101654054, 5.472960472106934, 10.545377731323242 ], [ 10.189973831176758, 4.672039508819579, 12.499156951904297 ], [ 11.266197204589846, 7.208289623260498, 16.691816329956055 ], [ 15.34573745727539, 6.4073686599731445, 18.64559555053711 ], [ 3.706732273101807, 3.9964261054992676, 20.3533935546875 ], [ 7.429762363433839, 5.606447219848633, 18.64559555053711 ], [ 11.469832420349123, 4.68792200088501, 20.610015869140625 ], [ 12.672367095947266, 7.26509666442871, 19.323413848876953 ], [ 16.67910766601563, 6.551377773284912, 21.29954719543457 ], [ 4.912657260894775, 4.138092041015625, 17.899301528930664 ], [ 8.543829917907715, 5.408665657043457, 21.13405418395996 ], [ 12.828632354736326, 4.9390130043029785, 17.899301528930664 ], [ 9.899374961853027, 7.103794097900391, 19.453855514526367 ], [ 14.056976318359379, 6.3173980712890625, 21.298748016357422 ], [ 17.862842559814457, 7.8757238388061515, 19.391889572143555 ], [ 6.110433101654054, 5.472960472106934, 15.945523262023926 ], [ 10.189973831176758, 4.672039508819579, 17.899301528930664 ], [ 11.609938621520998, 3.777284622192383, 22.374452590942383 ] ], "chemical_formula_anonymous": "AB60", "chemical_formula_descriptive": "Ti60H1", "chemical_formula_reduced": "HTi60", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ti" ], "elements_ratios": [ 0.01639344262295082, 0.9836065573770492 ], "immutable_id": "oc20-1266100", "lattice_vectors": [ [ 11.995515823364258, 0, 1.953778862953186 ], [ 7.1866559982299805, 8.009210586547852, -0.9223829507827759 ], [ 0, 0, 32.40087127685547 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "H" ], "system_name": "Hstar" } ]
[]
[]
[]
[]
[]
Hgas + star -> Hstar
[ 2, 1, 2 ]
{ "shift": 0.1, "sites_coords": [ [ 11.62, 3.72, 22.17 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.260466
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.244390964508057, 4.31722354888916, 31.25902557373047 ], [ 6.148995399475098, 5.108016014099121, 32.55360794067383 ], [ 6.061842918395997, 4.4323201179504395, 33.37868118286132 ], [ 5.288867473602295, 5.743624210357666, 32.520713806152344 ], [ 7.029126167297363, 5.704745769500732, 32.672698974609375 ], [ 6.209995746612549, 2.8979740142822266, 31.289808273315426 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "C2H3O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "immutable_id": "oc20-35", "lattice_vectors": [ [ 14.47208023071289, 0, 0 ], [ 0, 12.251494407653809, 7.041022777557373 ], [ 0, 0, 42.39193344116211 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ogas" } ]
[ -32.199 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.8090660572052, 10.395427703857422, 25.66311264038086 ], [ 4.3637614250183105, 4.461757183074951, 28.997140884399414 ], [ 7.04499387741089, 3.348665237426758, 20.551006317138672 ], [ 6.947213649749757, 9.42829418182373, 31.151868820190426 ], [ 0.19104620814323425, 11.044687271118164, 23.162839889526367 ], [ 0.1233498752117157, 4.882158279418945, 26.683317184448242 ], [ 3.9649147987365723, 11.905295372009277, 32.09041213989258 ], [ 3.4269738197326665, 5.8399553298950195, 21.233924865722656 ], [ 3.4269738197326665, 1.8560664653778076, 21.41473388671875 ], [ 2.856672763824463, 8.925580978393553, 32.391239166259766 ], [ 0.19104620814323425, 8.90282917022705, 26.52684211730957 ], [ 0.19104620814323425, 2.7770817279815674, 15.941008567810059 ], [ 7.04499387741089, 1.2068071365356445, 23.915006637573242 ], [ 7.04499387741089, 7.332554340362548, 20.370197296142578 ], [ 3.8090660572052, 0.28579181432724, 15.258089065551758 ], [ 3.8090660572052, 6.411539077758788, 25.843923568725582 ], [ 1.7970101833343508, 7.555917739868163, 23.9559211730957 ], [ 1.314321756362915, 1.4664269685745237, 26.97936248779297 ], [ 1.8210097551345827, 3.4139559268951416, 23.863567352294922 ], [ 1.8210097551345827, 9.539703369140625, 20.318756103515625 ], [ 5.415030002593994, 1.6327028274536133, 17.829010009765625 ], [ 5.453705310821533, 7.699504852294922, 28.487039566040036 ], [ 5.4390296936035165, 11.900411605834961, 28.50719833374023 ], [ 5.4390296936035165, 5.774664402008057, 17.921363830566406 ], [ 5.4390296936035165, 4.695576190948486, 23.121927261352536 ], [ 5.552973747253418, 9.525127410888672, 33.848663330078125 ], [ 5.415030002593994, 8.83753776550293, 23.214281082153317 ], [ 5.432648658752441, 2.6259119510650635, 26.79113006591797 ], [ 1.8210097551345827, 10.618791580200194, 29.248838424682617 ], [ 1.8210097551345827, 4.493044376373291, 18.663005828857422 ], [ 1.7970101833343508, 0.3510825037956238, 18.570650100708004 ], [ 1.9890656471252444, 6.199357986450194, 28.860328674316403 ], [ 11.045105934143066, 10.395427703857422, 25.66311264038086 ], [ 11.440799713134766, 4.356687068939209, 29.136884689331055 ], [ 14.281033515930176, 3.348665237426758, 20.551006317138672 ], [ 14.168610572814943, 9.437056541442871, 31.1852855682373 ], [ 7.427085876464845, 11.044687271118164, 23.162839889526367 ], [ 7.364621162414551, 4.914251327514648, 26.6929874420166 ], [ 11.204856872558594, 11.925271034240723, 32.092140197753906 ], [ 10.663013458251953, 5.8399553298950195, 21.233924865722656 ], [ 10.663013458251953, 1.8560664653778076, 21.41473388671875 ], [ 10.194252967834473, 8.981879234313965, 32.491634368896484 ], [ 7.427085876464845, 8.90282917022705, 26.52684211730957 ], [ 7.427085876464845, 2.7770817279815674, 15.941008567810059 ], [ 14.281033515930176, 1.2068071365356445, 23.915006637573242 ], [ 14.281033515930176, 7.332554340362548, 20.370197296142578 ], [ 11.045105934143066, 0.28579181432724, 15.258089065551758 ], [ 11.045105934143066, 6.411539077758788, 25.843923568725582 ], [ 9.03304958343506, 7.555917739868163, 23.9559211730957 ], [ 8.559911727905273, 1.4574764966964722, 26.97689056396484 ], [ 9.05704975128174, 3.4139559268951416, 23.863567352294922 ], [ 9.05704975128174, 9.539703369140625, 20.318756103515625 ], [ 12.651069641113283, 1.6327028274536133, 17.829010009765625 ], [ 12.606575012207033, 7.833516597747803, 28.425113677978516 ], [ 12.675069808959963, 11.900411605834961, 28.50719833374023 ], [ 12.675069808959963, 5.774664402008057, 17.921363830566406 ], [ 12.675069808959963, 4.695576190948486, 23.121927261352536 ], [ 12.8595666885376, 9.530353546142578, 33.91909408569336 ], [ 12.651069641113283, 8.83753776550293, 23.214281082153317 ], [ 12.6413631439209, 2.636488199234009, 26.82938575744629 ], [ 9.05704975128174, 10.618791580200194, 29.248838424682617 ], [ 9.05704975128174, 4.493044376373291, 18.663005828857422 ], [ 9.03304958343506, 0.3510825037956238, 18.570650100708004 ], [ 9.09353542327881, 6.209374904632568, 28.831302642822262 ], [ 6.428792953491212, 11.458903312683105, 25.862653732299805 ], [ 6.5301384925842285, 5.601062774658203, 30.179122924804684 ], [ 4.425267219543457, 3.7055690288543697, 19.5295295715332 ], [ 4.425267219543457, 9.831315994262695, 30.1153621673584 ], [ 2.8107728958129883, 9.98121166229248, 22.963298797607422 ], [ 2.8107728958129883, 3.8554644584655757, 26.508110046386715 ], [ 1.2763322591781616, 11.363506317138672, 32.49325942993163 ], [ 0.8072471022605896, 5.483051300048828, 22.255403518676758 ], [ 0.8072471022605896, 0.7925909161567687, 21.215194702148438 ], [ 1.0840798616409302, 7.051621913909912, 31.317190170288082 ], [ 2.8107728958129883, 8.54592514038086, 27.548318862915036 ], [ 2.8107728958129883, 2.420177936553955, 16.962486267089844 ], [ 4.425267219543457, 2.270282506942749, 24.114547729492188 ], [ 4.425267219543457, 8.396029472351074, 20.569738388061523 ], [ 6.089192390441895, 12.191866874694822, 33.98284912109375 ], [ 6.428792953491212, 6.768442630767822, 24.822444915771484 ], [ 13.664833068847656, 11.458903312683105, 25.862653732299805 ], [ 13.817387580871582, 5.604794979095459, 29.4884033203125 ], [ 11.661307334899902, 3.7055690288543697, 19.5295295715332 ], [ 11.661307334899902, 9.831315994262695, 30.1153621673584 ], [ 10.046813011169434, 9.98121166229248, 22.963298797607422 ], [ 10.046813011169434, 3.8554644584655757, 26.508110046386715 ], [ 8.517489433288574, 11.345357894897461, 32.500892639160156 ], [ 8.04328727722168, 5.483051300048828, 22.255403518676758 ], [ 8.04328727722168, 0.7925909161567687, 21.215194702148438 ], [ 8.529788970947266, 7.16022253036499, 31.38662719726562 ], [ 10.046813011169434, 8.54592514038086, 27.548318862915036 ], [ 10.046813011169434, 2.420177936553955, 16.962486267089844 ], [ 11.661307334899902, 2.270282506942749, 24.114547729492188 ], [ 11.661307334899902, 8.396029472351074, 20.569738388061523 ], [ 13.311676979064941, 12.21224308013916, 33.98440170288086 ], [ 13.664833068847656, 6.768442630767822, 24.822444915771484 ], [ 6.839886188507081, 4.173489570617676, 31.755140304565426 ], [ 6.20386838912964, 4.534424304962158, 33.09078598022461 ], [ 6.137660503387452, 3.644944429397583, 33.739288330078125 ], [ 5.213595390319825, 4.992256164550781, 32.940261840820305 ], [ 6.84511137008667, 5.296942710876465, 33.56900405883789 ], [ 7.4602136611938485, 3.143940925598144, 31.568759918212887 ] ], "chemical_formula_anonymous": "AB2C3D32E64", "chemical_formula_descriptive": "Sn64Au32C2H3O1", "chemical_formula_reduced": "Au32C2H3OSn64", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "C", "H", "O", "Sn" ], "elements_ratios": [ 0.3137254901960784, 0.0196078431372549, 0.029411764705882353, 0.00980392156862745, 0.6274509803921569 ], "immutable_id": "oc20-1056520", "lattice_vectors": [ [ 14.47208023071289, 0, 0 ], [ 0, 12.251494407653809, 7.041022777557373 ], [ 0, 0, 42.39193344116211 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 102, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ostar" } ]
[]
[]
[]
[]
[]
C2H3Ogas + star -> C2H3Ostar
[ 1, 0, 1 ]
{ "shift": 0.082, "sites_coords": [ [ 6.24, 4.32, 31.26 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.216394
[]
[]
[ { "cartesian_site_positions": [ [ 2.67278461, 9.44461437, 16.31579664 ], [ 2.79016367, 3.97862885, 16.35665356 ], [ 5.0387346, 6.66124446, 16.43052503 ], [ 4.90854027, 1.19959568, 16.35665356 ], [ 2.79016367, 9.53669519, 12.26749013 ], [ 2.79016367, 3.97862885, 12.26749013 ], [ 4.90854027, 6.75766202, 12.26749013 ], [ 4.90854027, 1.19959568, 12.26749013 ], [ 10.37164914, 9.44425988, 16.31578997 ], [ 10.48886761, 3.97862885, 16.35665356 ], [ 12.73797021, 6.66108083, 16.43059929 ], [ 12.60724421, 1.19959568, 16.35665356 ], [ 10.48886761, 9.53669519, 12.26749013 ], [ 10.48886761, 3.97862885, 12.26749013 ], [ 12.60724421, 6.75766202, 12.26749013 ], [ 12.60724421, 1.19959568, 12.26749013 ], [ 1.19494448, 7.19263629, 14.31207184 ], [ 1.32158554, 1.73663495, 18.46385337 ], [ 6.48305133, 10.03902856, 14.40595126 ], [ 6.48793508, 4.38980615, 18.440583 ], [ 1.19494448, 7.19263629, 10.22290841 ], [ 1.19494448, 1.63456995, 14.31207184 ], [ 6.50375946, 9.97166946, 10.22290841 ], [ 6.50375946, 4.41360312, 14.31207184 ], [ 8.89364842, 7.19263629, 14.31207184 ], [ 9.02053461, 1.73634148, 18.46398651 ], [ 14.18169522, 10.03865161, 14.40567512 ], [ 14.1867522, 4.38998223, 18.44061113 ], [ 8.89364842, 7.19263629, 10.22290841 ], [ 8.89364842, 1.63456995, 14.31207184 ], [ 14.2024634, 9.97166946, 10.22290841 ], [ 14.2024634, 4.41360312, 14.31207184 ], [ 3.53413331, 8.13158223, 14.31207184 ], [ 3.6311436, 2.54343608, 18.30714607 ], [ 4.11349081, 10.91690879, 14.26823409 ], [ 4.11465885, 5.17764393, 18.27069065 ], [ 0.3688138, 8.36481781, 16.23619645 ], [ 0.39935287, 2.90644795, 16.35665376 ], [ 7.40457234, 5.62919547, 16.48090602 ], [ 7.29935107, 0.12741478, 16.35665376 ], [ 6.38620641, 7.46714941, 14.31207192 ], [ 6.4483736, 1.88859337, 18.34503471 ], [ 1.28138861, 10.38970953, 14.3418149 ], [ 1.33724547, 4.28061449, 18.44377553 ], [ 5.18880435, 9.11443677, 16.23109175 ], [ 5.30804049, 3.68177664, 16.35665384 ], [ 2.44585899, 6.54152271, 16.45374792 ], [ 2.39066345, 0.90274347, 16.35665384 ], [ 3.53413331, 8.13158223, 10.22290841 ], [ 3.53413331, 2.57351589, 14.31207184 ], [ 4.16457063, 10.9106154, 10.22290841 ], [ 4.16457063, 5.35254906, 14.31207184 ], [ 0.39935287, 8.46451429, 12.26749033 ], [ 0.39935287, 2.90644795, 12.26749033 ], [ 7.29935107, 5.68548112, 12.26749033 ], [ 7.29935107, 0.12741478, 12.26749033 ], [ 6.38620641, 7.46714941, 10.22290849 ], [ 6.38620641, 1.90908307, 14.31207192 ], [ 1.31249753, 10.24618258, 10.22290849 ], [ 1.31249753, 4.68811624, 14.31207192 ], [ 5.30804049, 9.23984298, 12.26749041 ], [ 5.30804049, 3.68177664, 12.26749041 ], [ 2.39066345, 6.46080981, 12.26749041 ], [ 2.39066345, 0.90274347, 12.26749041 ], [ 11.23283725, 8.13158223, 14.31207184 ], [ 11.33000151, 2.54371798, 18.30717944 ], [ 11.81210159, 10.91731487, 14.26853452 ], [ 11.81384088, 5.17728544, 18.27058993 ], [ 8.06779628, 8.36513695, 16.23615069 ], [ 8.09805681, 2.90644795, 16.35665376 ], [ 15.10370602, 5.62909465, 16.48081225 ], [ 14.99805501, 0.12741478, 16.35665376 ], [ 14.08491035, 7.46714941, 14.31207192 ], [ 14.1474112, 1.88877712, 18.34522064 ], [ 8.98105288, 10.3896983, 14.34159331 ], [ 9.03571614, 4.28063983, 18.44375705 ], [ 12.8877605, 9.11422056, 16.2317768 ], [ 13.00674443, 3.68177664, 16.35665384 ], [ 10.14505226, 6.5418243, 16.45367329 ], [ 10.08936739, 0.90274347, 16.35665384 ], [ 11.23283725, 8.13158223, 10.22290841 ], [ 11.23283725, 2.57351589, 14.31207184 ], [ 11.86327457, 10.9106154, 10.22290841 ], [ 11.86327457, 5.35254906, 14.31207184 ], [ 8.09805681, 8.46451429, 12.26749033 ], [ 8.09805681, 2.90644795, 12.26749033 ], [ 14.99805501, 5.68548112, 12.26749033 ], [ 14.99805501, 0.12741478, 12.26749033 ], [ 14.08491035, 7.46714941, 10.22290849 ], [ 14.08491035, 1.90908307, 14.31207192 ], [ 9.01120147, 10.24618258, 10.22290849 ], [ 9.01120147, 4.68811624, 14.31207192 ], [ 13.00674443, 9.23984298, 12.26749041 ], [ 13.00674443, 3.68177664, 12.26749041 ], [ 10.08936739, 6.46080981, 12.26749041 ], [ 10.08936739, 0.90274347, 12.26749041 ] ], "chemical_formula_anonymous": "ABC4", "chemical_formula_descriptive": "As16Ga16Rh64", "chemical_formula_reduced": "AsGaRh4", "dimension_types": [ 1, 1, 0 ], "elements": [ "As", "Ga", "Rh" ], "elements_ratios": [ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ], "immutable_id": "oc20-563610", "lattice_vectors": [ [ 15.39740788, 0, 0 ], [ 0, 11.11613268, -4.08916343 ], [ 0, 0, 32.71330744 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 96, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ], "system_name": "star" } ]
[ -537.98256665 ]
[]
[]
[ { "cartesian_site_positions": [ [ 12.658873558044434, 2.2412993907928467, 21.298547744750973 ], [ 12.658873558044434, 1.2324862480163574, 21.65519332885742 ], [ 11.785216331481932, 2.745706081390381, 21.655193328857422 ], [ 13.53253173828125, 2.745706081390381, 21.655193328857422 ], [ 12.658873558044434, 2.2412993907928467, 19.87854766845703 ] ], "chemical_formula_anonymous": "ABC3", "chemical_formula_descriptive": "C1H3O1", "chemical_formula_reduced": "CH3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2, 0.6, 0.2 ], "immutable_id": "oc20-13", "lattice_vectors": [ [ 15.397407531738281, 0, 0 ], [ 0, 11.116132736206055, -4.089163303375244 ], [ 0, 0, 32.71330642700195 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "H", "O" ], "system_name": "CH3Ogas" } ]
[ -24.917 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.674612045288086, 9.445356369018555, 16.318172454833984 ], [ 2.79016375541687, 3.9786288738250732, 16.356653213500977 ], [ 5.046823024749756, 6.65891695022583, 16.431110382080078 ], [ 4.90854024887085, 1.1995956897735596, 16.356653213500977 ], [ 2.79016375541687, 9.53669548034668, 12.267490386962889 ], [ 2.79016375541687, 3.9786288738250732, 12.26749038696289 ], [ 4.90854024887085, 6.757661819458007, 12.26749038696289 ], [ 4.90854024887085, 1.1995956897735596, 12.26749038696289 ], [ 10.353867530822754, 9.399248123168945, 16.33906364440918 ], [ 10.48886775970459, 3.9786288738250732, 16.356653213500977 ], [ 12.720830917358398, 6.684717178344726, 16.436237335205078 ], [ 12.607244491577148, 1.1995956897735596, 16.356653213500977 ], [ 10.48886775970459, 9.53669548034668, 12.267490386962889 ], [ 10.48886775970459, 3.9786288738250732, 12.26749038696289 ], [ 12.607244491577148, 6.757661819458007, 12.26749038696289 ], [ 12.607244491577148, 1.1995956897735596, 12.26749038696289 ], [ 1.1949445009231567, 7.192636489868164, 14.312071800231934 ], [ 1.29344642162323, 1.7366634607315061, 18.464492797851562 ], [ 6.468661785125732, 10.040000915527344, 14.404386520385742 ], [ 6.468570232391357, 4.394288539886475, 18.456613540649414 ], [ 1.1949445009231567, 7.192636489868164, 10.222908020019531 ], [ 1.1949445009231567, 1.6345700025558472, 14.312071800231934 ], [ 6.503759384155273, 9.97166919708252, 10.222908020019531 ], [ 6.503759384155273, 4.41360330581665, 14.312071800231934 ], [ 8.893648147583008, 7.192636489868164, 14.312071800231934 ], [ 9.004216194152832, 1.693238854408264, 18.462568283081055 ], [ 14.200214385986328, 10.014642715454102, 14.388413429260252 ], [ 14.226197242736816, 4.5889716148376465, 18.369775772094727 ], [ 8.893648147583008, 7.192636489868164, 10.222908020019531 ], [ 8.893648147583008, 1.6345700025558472, 14.312071800231934 ], [ 14.202463150024414, 9.97166919708252, 10.222908020019531 ], [ 14.202463150024414, 4.41360330581665, 14.312071800231934 ], [ 3.534133195877075, 8.131582260131836, 14.312071800231934 ], [ 3.6070761680603027, 2.541365146636963, 18.311376571655273 ], [ 4.112247467041016, 10.921599388122559, 14.270748138427734 ], [ 4.112631797790527, 5.179441452026367, 18.270301818847656 ], [ 0.36321714520454407, 8.389945030212402, 16.22871208190918 ], [ 0.39935287833213806, 2.9064478874206543, 16.356653213500977 ], [ 7.411837577819824, 5.614574432373047, 16.507957458496094 ], [ 7.299351215362549, 0.1274147778749466, 16.356653213500977 ], [ 6.38620662689209, 7.467149257659911, 14.312071800231934 ], [ 6.444878101348876, 1.8944374322891235, 18.350074768066406 ], [ 1.2946034669876099, 10.386825561523438, 14.330795288085938 ], [ 1.3422151803970337, 4.329372882843018, 18.411977767944336 ], [ 5.190546035766601, 9.11298656463623, 16.23299217224121 ], [ 5.308040618896484, 3.681776523590088, 16.356653213500977 ], [ 2.4502105712890625, 6.549527168273926, 16.452777862548828 ], [ 2.3906633853912354, 0.9027434587478638, 16.356653213500977 ], [ 3.534133195877075, 8.131582260131836, 10.222908020019531 ], [ 3.534133195877075, 2.5735158920288086, 14.312071800231934 ], [ 4.1645708084106445, 10.910614967346191, 10.222908020019531 ], [ 4.1645708084106445, 5.352549076080322, 14.312071800231934 ], [ 0.39935287833213806, 8.46451473236084, 12.26749038696289 ], [ 0.39935287833213806, 2.9064478874206543, 12.26749038696289 ], [ 7.299351215362549, 5.685481071472167, 12.26749038696289 ], [ 7.299351215362549, 0.1274147778749466, 12.267490386962889 ], [ 6.38620662689209, 7.467149257659911, 10.222908020019531 ], [ 6.38620662689209, 1.9090831279754639, 14.312071800231932 ], [ 1.3124974966049194, 10.246182441711426, 10.222908020019531 ], [ 1.3124974966049194, 4.688116073608398, 14.312071800231934 ], [ 5.308040618896484, 9.239843368530273, 12.26749038696289 ], [ 5.308040618896484, 3.681776523590088, 12.267490386962889 ], [ 2.3906633853912354, 6.460809707641602, 12.267490386962889 ], [ 2.3906633853912354, 0.9027434587478638, 12.26749038696289 ], [ 11.232837677001953, 8.131582260131836, 14.312071800231934 ], [ 11.341434478759766, 2.4147613048553467, 18.40909767150879 ], [ 11.782098770141602, 10.848554611206055, 14.221389770507814 ], [ 11.756368637084961, 5.198004245758057, 18.218141555786133 ], [ 8.038980484008789, 8.354870796203613, 16.24602508544922 ], [ 8.09805679321289, 2.9064478874206543, 16.356653213500977 ], [ 15.117989540100098, 5.681351184844971, 16.405929565429688 ], [ 14.998055458068848, 0.1274147778749466, 16.356653213500977 ], [ 14.08491039276123, 7.467149257659911, 14.312071800231934 ], [ 14.185616493225098, 2.03631854057312, 18.40802001953125 ], [ 8.96478271484375, 10.358394622802734, 14.350193977355957 ], [ 9.010333061218262, 4.196288585662842, 18.46629524230957 ], [ 12.881759643554688, 9.139338493347168, 16.219194412231445 ], [ 13.006744384765625, 3.681776523590088, 16.356653213500977 ], [ 10.121057510375977, 6.558416843414307, 16.43910789489746 ], [ 10.089366912841795, 0.9027434587478638, 16.356653213500977 ], [ 11.232837677001953, 8.131582260131836, 10.222908020019531 ], [ 11.232837677001953, 2.5735158920288086, 14.312071800231934 ], [ 11.863274574279785, 10.910614967346191, 10.222908020019531 ], [ 11.863274574279785, 5.352549076080322, 14.312071800231934 ], [ 8.09805679321289, 8.46451473236084, 12.26749038696289 ], [ 8.09805679321289, 2.9064478874206543, 12.26749038696289 ], [ 14.998055458068848, 5.685481071472167, 12.26749038696289 ], [ 14.998055458068848, 0.1274147778749466, 12.267490386962889 ], [ 14.08491039276123, 7.467149257659911, 10.222908020019531 ], [ 14.08491039276123, 1.9090831279754639, 14.312071800231932 ], [ 9.011201858520508, 10.246182441711426, 10.222908020019531 ], [ 9.011201858520508, 4.688116073608398, 14.312071800231934 ], [ 13.006744384765625, 9.239843368530273, 12.26749038696289 ], [ 13.006744384765625, 3.681776523590088, 12.267490386962889 ], [ 10.089366912841795, 6.460809707641602, 12.267490386962889 ], [ 10.089366912841795, 0.9027434587478638, 12.26749038696289 ], [ 12.599374771118164, 2.187809467315674, 21.277877807617188 ], [ 12.516422271728516, 1.0824990272521973, 21.295309066772457 ], [ 11.699981689453125, 2.623741626739502, 21.753419876098633 ], [ 13.49104118347168, 2.4922325611114498, 21.8604736328125 ], [ 12.729990005493164, 2.7000098228454585, 19.947023391723633 ] ], "chemical_formula_anonymous": "ABC3D16E16F64", "chemical_formula_descriptive": "Ga16As16Rh64C1H3O1", "chemical_formula_reduced": "As16CGa16H3ORh64", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "Ga", "H", "O", "Rh" ], "elements_ratios": [ 0.15841584158415842, 0.009900990099009901, 0.15841584158415842, 0.0297029702970297, 0.009900990099009901, 0.6336633663366337 ], "immutable_id": "oc20-563610", "lattice_vectors": [ [ 15.397407531738281, 0, 0 ], [ 0, 11.116132736206055, -4.089163303375244 ], [ 0, 0, 32.71330642700195 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 101, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "H", "H", "H", "O" ], "system_name": "CH3Ostar" } ]
[]
[]
[]
[]
[]
CH3Ogas + star -> CH3Ostar
[ 2, 1, 0 ]
{ "shift": 0.004, "sites_coords": [ [ 12.66, 2.24, 19.88 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.164136
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.121240139007568, 3.2961952686309814, 22.082422256469727 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "C1", "chemical_formula_reduced": "C", "dimension_types": [ 0, 0, 0 ], "elements": [ "C" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-4", "lattice_vectors": [ [ 15.098170280456543, 0, 0 ], [ 0, 9.209797859191895, -0.8140388131141663 ], [ 0, 0, 35.00366973876953 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null } ], "species_at_sites": [ "C" ], "system_name": "Cgas" } ]
[ -7.282 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.700737476348877, 3.8824586868286133, 20.412433624267578 ], [ 5.661813735961914, 6.619542121887206, 18.010608673095707 ], [ 1.8872712850570679, 0.2878061830997467, 16.382530212402344 ], [ 5.661813735961914, 3.165867805480957, 13.940414428710938 ], [ 1.8872712850570679, 2.0146431922912598, 18.417627334594727 ], [ 5.661813735961914, 4.892704963684082, 15.97551155090332 ], [ 1.8872712850570679, 7.770766735076904, 13.533394813537598 ], [ 5.883520603179932, 8.421175003051758, 20.041072845458984 ], [ 6.416855335235596, 5.146009922027588, 20.730995178222656 ], [ 2.7822418212890625, 8.238678932189941, 18.453922271728516 ], [ 6.605449676513672, 1.8707401752471922, 16.78955078125 ], [ 2.830906867980957, 4.748801708221435, 14.347434043884277 ], [ 0.7971768975257874, 6.718776702880859, 19.59541130065918 ], [ 4.7181782722473145, 0.43170925974845886, 18.010608673095703 ], [ 0.9436356425285339, 3.309771060943603, 15.56849193572998 ], [ 4.7181782722473145, 6.187832832336425, 13.126375198364258 ], [ 4.761247634887695, 3.628992795944214, 18.84502410888672 ], [ 0.9436356425285339, 6.4756388664245605, 16.382530212402344 ], [ 4.7181782722473145, 0.14390309154987335, 14.7544527053833 ], [ 1.065088391304016, 0.6056188941001891, 21.042856216430664 ], [ 6.7274065017700195, 2.092682361602783, 20.07245635986328 ], [ 2.830906867980957, 5.0366082191467285, 17.603588104248047 ], [ 6.605449676513672, 7.91466999053955, 15.16147232055664 ], [ 2.830906867980957, 1.5829339027404785, 13.533394813537598 ], [ 9.340636253356934, 3.9125409126281734, 20.485126495361328 ], [ 13.210899353027344, 6.619542121887206, 18.010608673095707 ], [ 9.436356544494629, 0.2878061830997467, 16.382530212402344 ], [ 13.210899353027344, 3.165867805480957, 13.940414428710938 ], [ 9.436356544494629, 2.0146431922912598, 18.417627334594727 ], [ 13.210899353027344, 4.892704963684082, 15.97551155090332 ], [ 9.436356544494629, 7.770766735076904, 13.533394813537598 ], [ 13.362690925598145, 8.491015434265137, 19.990983963012695 ], [ 14.032051086425781, 5.201408386230469, 20.646028518676758 ], [ 10.329651832580566, 8.23861026763916, 18.443410873413086 ], [ 14.154534339904785, 1.8707401752471922, 16.78955078125 ], [ 10.379992485046387, 4.748801708221435, 14.347434043884277 ], [ 8.357498168945312, 6.723927021026611, 19.571168899536133 ], [ 12.267263412475586, 0.43170925974845886, 18.010608673095703 ], [ 8.492720603942871, 3.309771060943603, 15.56849193572998 ], [ 12.267263412475586, 6.187832832336425, 13.126375198364258 ], [ 12.316672325134276, 3.638862609863281, 18.845699310302738 ], [ 8.492720603942871, 6.4756388664245605, 16.382530212402344 ], [ 12.267263412475586, 0.14390309154987335, 14.7544527053833 ], [ 8.5974760055542, 0.5137588977813721, 21.083387374877933 ], [ 14.293575286865234, 2.11379337310791, 19.99772071838379 ], [ 10.379992485046387, 5.0366082191467285, 17.603588104248047 ], [ 14.154534339904785, 7.91466999053955, 15.16147232055664 ], [ 10.379992485046387, 1.5829339027404785, 13.533394813537598 ], [ 7.5490851402282715, 5.46831750869751, 13.736904144287111 ], [ 3.6764638423919678, 6.1287312507629395, 20.32555198669434 ], [ 7.5490851402282715, 8.921991348266602, 17.807098388671875 ], [ 3.7745425701141357, 2.590255498886108, 16.17902183532715 ], [ 7.5490851402282715, 4.317092418670654, 18.2141170501709 ], [ 3.7745425701141357, 7.195154190063477, 15.772001266479492 ], [ 7.5490851402282715, 0.8634185194969177, 14.14392375946045 ], [ 3.8499279022216797, 1.4859675168991089, 20.714719772338867 ], [ 0, 5.46831750869751, 13.736904144287111 ], [ 11.26211929321289, 6.168018817901611, 20.31629753112793 ], [ 0, 8.921991348266602, 17.807098388671875 ], [ 11.323627471923828, 2.590255498886108, 16.17902183532715 ], [ 0, 4.317092418670654, 18.2141170501709 ], [ 11.323627471923828, 7.195154190063477, 15.772001266479492 ], [ 0, 0.8634185194969177, 14.14392375946045 ], [ 11.381495475769043, 1.5230716466903684, 20.717769622802734 ], [ 7.5567307472229, 3.5432243347167964, 21.37468147277832 ] ], "chemical_formula_anonymous": "AB16C48", "chemical_formula_descriptive": "Nb48Sb16C1", "chemical_formula_reduced": "CNb48Sb16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Nb", "Sb" ], "elements_ratios": [ 0.015384615384615385, 0.7384615384615385, 0.24615384615384617 ], "immutable_id": "oc20-2371386", "lattice_vectors": [ [ 15.098170280456543, 0, 0 ], [ 0, 9.209797859191895, -0.8140388131141663 ], [ 0, 0, 35.00366973876953 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 65, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "C" ], "system_name": "Cstar" } ]
[]
[]
[]
[]
[]
Cgas + star -> Cstar
[ 2, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 6.12, 3.3, 22.08 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.866766
[]
[]
[ { "cartesian_site_positions": [ [ 8.15364477, 8.01611326, 17.4326241 ], [ 1.86852776, 4.62024266, 15.61487151 ], [ 3.04861526, 1.35762908, 18.14776494 ], [ 9.38107417, 8.01611326, 13.18862646 ], [ 3.09595716, 4.62024266, 11.37087387 ], [ 4.17541674, 1.22437206, 13.98256463 ], [ 6.73700427, 10.1244966, 17.02290997 ], [ 7.60355364, 6.76262807, 19.5988187 ], [ 1.40971961, 3.30697656, 17.85204446 ], [ 3.96774739, 8.62825742, 16.22199805 ], [ 4.97374656, 5.29316509, 19.00832531 ], [ 7.41640187, 1.79897599, 17.45568487 ], [ 10.95967892, 9.40752986, 18.34122157 ], [ 4.56687334, 6.07816817, 16.39527472 ], [ 5.35918561, 2.65522969, 19.11077106 ], [ 7.96443367, 10.1244966, 12.77891203 ], [ 9.04389323, 6.72862589, 15.39060308 ], [ 2.75877621, 3.33275529, 13.57285048 ], [ 5.19517688, 8.62825742, 11.97800041 ], [ 6.27463638, 5.23238682, 14.58969147 ], [ 8.58152537, 1.83651621, 12.95738458 ], [ 3.48741378, 9.47403887, 13.78358367 ], [ 5.79430274, 6.07816817, 12.15127678 ], [ 6.87376232, 2.68229756, 14.76296784 ], [ 2.02174529, 6.41588129, 18.0040653 ], [ 4.27844661, 3.04853121, 16.3118573 ], [ 8.39105047, 9.81437652, 19.64420851 ], [ 5.20986577, 8.22729186, 18.86400014 ], [ 7.5265525, 4.79799346, 17.2725148 ], [ 1.33654274, 1.45901028, 15.4610134 ], [ 3.19898702, 6.44440181, 13.70016624 ], [ 5.50587601, 3.04853121, 12.06785936 ], [ 9.48410404, 9.84027241, 15.51791884 ], [ 6.54220019, 8.25075159, 14.66707494 ], [ 8.84908924, 4.85488088, 13.03476805 ], [ 2.56397223, 1.45901028, 11.21701546 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "Cu6Ga18Y12", "chemical_formula_reduced": "CuGa3Y2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Ga", "Y" ], "elements_ratios": [ 0.16666666666666666, 0.5, 0.3333333333333333 ], "immutable_id": "oc20-2325942", "lattice_vectors": [ [ 8.592006, 0, 0.18544571 ], [ 2.89876847, 10.18761191, 0.83836843 ], [ 0, 0, 29.8934298 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y" ], "system_name": "star" } ]
[ -146.14484422 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.3749115467071533, 4.323884963989258, 19.151592254638672 ], [ 3.586061477661133, 3.007526397705078, 18.42151260375977 ], [ 3.0776343345642094, 4.323884963989258, 20.179466247558594 ], [ 3.70691728591919, 6.393685817718507, 18.003639221191406 ], [ 3.43742299079895, 2.0808792114257812, 18.93544960021973 ], [ 3.5721700191497803, 5.553641319274902, 18.469545364379886 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "C2H3O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "immutable_id": "oc20-38", "lattice_vectors": [ [ 8.592005729675293, 0, 0.18544571101665497 ], [ 2.898768424987793, 10.18761157989502, 0.8383684158325195 ], [ 0, 0, 29.893430709838867 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ogas" } ]
[ -32.199 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 8.153644561767578, 8.01611328125, 17.432624816894535 ], [ 1.8685277700424197, 4.620242595672607, 15.61487197875977 ], [ 2.893050193786621, 1.3753379583358765, 18.132970809936527 ], [ 9.381073951721191, 8.01611328125, 13.188626289367678 ], [ 3.095957040786743, 4.620242595672607, 11.370873451232912 ], [ 4.175416946411133, 1.2243720293045044, 13.982564926147463 ], [ 6.737004280090332, 10.124496459960938, 17.02290916442871 ], [ 7.741030693054198, 6.956017017364502, 19.690856933593754 ], [ 1.1948113441467285, 3.21216893196106, 17.74750518798828 ], [ 3.967747449874878, 8.628257751464844, 16.221998214721683 ], [ 5.209335803985596, 5.31179428100586, 19.03448295593262 ], [ 7.479397773742677, 1.674843430519104, 17.329082489013675 ], [ 10.870684623718262, 9.245001792907715, 18.34893608093262 ], [ 4.566873550415039, 6.0781683921813965, 16.395275115966797 ], [ 6.052720069885254, 2.833505868911743, 19.043453216552734 ], [ 7.964433670043945, 10.124496459960938, 12.778911590576174 ], [ 9.043892860412596, 6.728625774383545, 15.390603065490724 ], [ 2.7587761878967285, 3.3327553272247314, 13.572850227355959 ], [ 5.19517707824707, 8.628257751464844, 11.97800064086914 ], [ 6.2746362686157235, 5.232386589050293, 14.589691162109377 ], [ 8.581525802612305, 1.836516261100769, 12.95738410949707 ], [ 3.4874138832092285, 9.474039077758789, 13.783583641052246 ], [ 5.794302940368653, 6.0781683921813965, 12.151276588439943 ], [ 6.873762130737306, 2.682297468185425, 14.762968063354494 ], [ 2.109832525253296, 6.161900997161865, 18.296022415161133 ], [ 4.278446674346924, 3.0485312938690186, 16.311857223510746 ], [ 8.316656112670898, 10.012486457824707, 19.612392425537113 ], [ 5.217016220092774, 8.255891799926758, 18.834173202514652 ], [ 7.4994025230407715, 4.908645153045654, 17.300119400024414 ], [ 1.3365427255630493, 1.4590102434158325, 15.461013793945314 ], [ 3.1989870071411133, 6.444401741027831, 13.70016670227051 ], [ 5.505876064300538, 3.0485312938690186, 12.067859649658203 ], [ 9.48410415649414, 9.840271949768066, 15.517918586730959 ], [ 6.542200088500977, 8.250751495361328, 14.667075157165527 ], [ 8.849089622497559, 4.8548808097839355, 13.034768104553223 ], [ 2.5639722347259526, 1.4590102434158325, 11.217015266418459 ], [ 3.2029976844787598, 3.0781495571136475, 19.898132324218754 ], [ 4.202375888824463, 2.0706875324249268, 19.698009490966797 ], [ 2.3799197673797607, 2.8906371593475337, 20.6089038848877 ], [ 3.9100196361541752, 6.727277278900147, 19.536092758178714 ], [ 4.1006951332092285, 1.2861199378967285, 20.48624038696289 ], [ 3.3132431507110596, 4.375854969024658, 19.539073944091797 ] ], "chemical_formula_anonymous": "AB2C3D6E12F18", "chemical_formula_descriptive": "Cu6Ga18Y12C2H3O1", "chemical_formula_reduced": "C2Cu6Ga18H3OY12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "Ga", "H", "O", "Y" ], "elements_ratios": [ 0.047619047619047616, 0.14285714285714285, 0.42857142857142855, 0.07142857142857142, 0.023809523809523808, 0.2857142857142857 ], "immutable_id": "oc20-2325942", "lattice_vectors": [ [ 8.592005729675293, 0, 0.18544571101665497 ], [ 2.898768424987793, 10.18761157989502, 0.8383684158325195 ], [ 0, 0, 29.893430709838867 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 42, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "C", "C", "H", "H", "H", "O" ], "system_name": "C2H3Ostar" } ]
[]
[]
[]
[]
[]
C2H3Ogas + star -> C2H3Ostar
[ 2, 1, 1 ]
{ "shift": 0.276, "sites_coords": [ [ 3.59, 3.01, 18.42 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.440127
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.021521806716919, 8.576590538024902, 24.124610900878903 ], [ 2.021521806716919, 8.576590538024902, 22.604610443115234 ], [ 2.021521806716919, 7.6499433517456055, 24.659610748291016 ], [ 2.021521806716919, 10.646390914916992, 25.319610595703125 ], [ 2.021521806716919, 9.806346893310547, 24.83461189270019 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H2O1", "chemical_formula_reduced": "C2H2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-23", "lattice_vectors": [ [ 8.086087226867676, 0, 0 ], [ 0, 11.435454368591309, 0 ], [ 0, 0, 34.30636215209961 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O" ], "system_name": "C2H2Ogas" } ]
[ -28.722 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.021521806716919, 1.4294317960739136, 12.15017032623291 ], [ 2.021521806716919, 4.288295269012451, 15.009033203125 ], [ 2.021521806716919, 4.288295269012451, 12.15017032623291 ], [ 2.021521806716919, 1.4294317960739136, 15.009033203125 ], [ 0, 2.858863592147827, 16.438465118408203 ], [ 0, 0, 13.579601287841795 ], [ 2.021521806716919, 1.4294317960739136, 17.867897033691406 ], [ 2.0215213298797607, 4.202686309814453, 20.675750732421875 ], [ 2.021521806716919, 4.288295269012451, 17.867897033691406 ], [ 2.021521806716919, 1.5024484395980835, 20.688180923461914 ], [ 0.006322268862277269, 2.8537354469299316, 22.052978515624996 ], [ 0, 0, 19.29732894897461 ], [ 2.021521806716919, 7.147158622741698, 12.15017032623291 ], [ 2.021521806716919, 10.006022453308105, 15.009033203125 ], [ 2.021521806716919, 10.006022453308105, 12.15017032623291 ], [ 2.021521806716919, 7.147158622741698, 15.009033203125 ], [ 0, 8.576590538024902, 16.438465118408203 ], [ 0, 5.717727184295654, 13.579601287841795 ], [ 2.021521806716919, 7.147158622741698, 17.867897033691406 ], [ 2.021521806716919, 9.933531761169432, 20.8272762298584 ], [ 2.021521806716919, 10.006022453308105, 17.867897033691406 ], [ 2.0215256214141846, 7.2261571884155265, 20.75459861755371 ], [ -0.10309825837612152, 8.556870460510254, 22.135021209716797 ], [ 0, 5.717727184295654, 19.29732894897461 ], [ 6.064565181732178, 1.4294317960739136, 12.15017032623291 ], [ 6.064565181732178, 4.288295269012451, 15.009033203125 ], [ 6.064565181732178, 4.288295269012451, 12.15017032623291 ], [ 6.064565181732178, 1.4294317960739136, 15.009033203125 ], [ 4.043043613433838, 2.858863592147827, 16.438465118408203 ], [ 4.043043613433838, 0, 13.579601287841795 ], [ 6.064565181732178, 1.4294317960739136, 17.867897033691406 ], [ 6.064564228057862, 4.203131198883057, 20.68276596069336 ], [ 6.064565181732178, 4.288295269012451, 17.867897033691406 ], [ 6.064541339874268, 1.5134919881820679, 20.66381072998047 ], [ 4.036703586578369, 2.853755712509155, 22.052984237670895 ], [ 4.043043613433838, 0, 19.29732894897461 ], [ 6.064565181732178, 7.147158622741698, 12.15017032623291 ], [ 6.064565181732178, 10.006022453308105, 15.009033203125 ], [ 6.064565181732178, 10.006022453308105, 12.15017032623291 ], [ 6.064565181732178, 7.147158622741698, 15.009033203125 ], [ 4.043043613433838, 8.576590538024902, 16.438465118408203 ], [ 4.043043613433838, 5.717727184295654, 13.579601287841795 ], [ 6.064565181732178, 7.147158622741698, 17.867897033691406 ], [ 6.064563274383545, 9.951210975646973, 20.645515441894528 ], [ 6.064565181732178, 10.006022453308105, 17.867897033691406 ], [ 6.064560890197754, 7.192619323730468, 20.63358879089355 ], [ 4.14614200592041, 8.556876182556152, 22.135028839111325 ], [ 4.043043613433838, 5.717727184295654, 19.29732894897461 ], [ 0, 2.858863592147827, 13.579601287841795 ], [ 0, 0, 16.438465118408203 ], [ 0, 2.858863592147827, 19.29732894897461 ], [ -0.04204805567860604, 0.028036072850227356, 22.021442413330078 ], [ 0, 8.576590538024902, 13.579601287841795 ], [ 0, 5.717727184295654, 16.438465118408203 ], [ 0, 8.576590538024902, 19.29732894897461 ], [ -0.018490049988031387, 5.677053451538086, 22.023923873901367 ], [ 4.043043613433838, 2.858863592147827, 13.579601287841795 ], [ 4.043043613433838, 0, 16.438465118408203 ], [ 4.043043613433838, 2.858863592147827, 19.29732894897461 ], [ 4.085084915161133, 0.028035044670104977, 22.0214729309082 ], [ 4.043043613433838, 8.576590538024902, 13.579601287841795 ], [ 4.043043613433838, 5.717727184295654, 16.438465118408203 ], [ 4.043043613433838, 8.576590538024902, 19.29732894897461 ], [ 4.061535358428955, 5.677053451538086, 22.023958206176758 ], [ 2.021524429321289, 8.452875137329102, 23.850250244140625 ], [ 2.0215203762054443, 8.604320526123047, 22.464302062988278 ], [ 2.021528720855713, 7.50314474105835, 24.403345108032223 ], [ 2.0215251445770264, 10.343764305114746, 24.190477371215817 ], [ 2.021523475646973, 9.522805213928223, 24.74028778076172 ] ], "chemical_formula_anonymous": "AB2C2D16E48", "chemical_formula_descriptive": "Ti48Zn16C2H2O1", "chemical_formula_reduced": "C2H2OTi48Zn16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Ti", "Zn" ], "elements_ratios": [ 0.028985507246376812, 0.028985507246376812, 0.014492753623188406, 0.6956521739130435, 0.2318840579710145 ], "immutable_id": "oc20-1989583", "lattice_vectors": [ [ 8.086087226867676, 0, 0 ], [ 0, 11.435454368591309, 0 ], [ 0, 0, 34.30636215209961 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 69, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "C", "C", "H", "H", "O" ], "system_name": "C2H2Ostar" } ]
[]
[]
[]
[]
[]
C2H2Ogas + star -> C2H2Ostar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.02, 8.58, 22.6 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.177737
[]
[]
[ { "cartesian_site_positions": [ [ 9.26136623, 4.81795812, 23.41684105 ], [ 14.98797059, 16.17280399, 13.01015126 ], [ 7.92216445, 10.45512848, 17.34928561 ], [ 5.43479135, 4.48799222, 23.10437592 ], [ 19.59715457, 15.72742703, 14.56560597 ], [ 12.53134857, 10.00975169, 18.90474028 ], [ 9.11137735, 6.66248975, 20.63384648 ], [ 2.03439544, 0.9802222, 13.22992769 ], [ 16.16600766, 12.41557305, 16.30393241 ], [ 5.77531584, 1.42559916, 13.64477324 ], [ 11.5568236, 12.86095001, 14.74847769 ], [ 12.84112184, 7.1432745, 21.05791195 ], [ 11.50352431, 6.69212847, 12.86758425 ], [ 4.4377183, 0.97445313, 17.20671856 ], [ 10.21922614, 12.40980398, 18.31042303 ], [ 13.8689461, 10.46089772, 15.34279496 ], [ 6.80313989, 4.74322221, 19.68192929 ], [ 12.58464773, 16.17857306, 9.03336074 ], [ 7.78093029, 4.04860116, 14.76620935 ], [ 13.56243791, 15.48395183, 15.86991383 ], [ 14.67560023, 9.67220707, 22.32856803 ], [ 10.52573412, 7.3867497, 17.78330418 ], [ 3.50780362, 1.76313555, 22.20522063 ], [ 17.59154012, 13.10442503, 13.44416986 ], [ 6.42365692, 8.57651309, 15.56553302 ], [ 7.68653879, 2.93004254, 21.98060586 ], [ 13.48946292, 14.29418843, 11.2263987 ], [ 5.03141056, 4.73745314, 16.79743353 ], [ 19.209013, 16.15088877, 20.00617306 ], [ 12.09721664, 10.45512848, 12.45829923 ], [ 8.35629638, 10.00975169, 12.04345364 ], [ 9.64059462, 4.29207618, 18.3528879 ], [ 15.39759435, 15.66293543, 19.52681925 ], [ 13.27525377, 6.69789771, 15.75207998 ], [ 6.20944763, 0.9802222, 20.09121433 ], [ 12.03315234, 12.3660382, 21.08617471 ], [ 8.66606965, 7.1432745, 14.19662566 ], [ 1.60026365, 1.42559916, 18.53575998 ], [ 15.79717688, 12.81334384, 21.60073577 ], [ 7.32847212, 6.69212847, 17.75857098 ], [ 8.57398176, 0.89595573, 24.05598009 ], [ 14.39427833, 12.40980398, 13.41943665 ], [ 10.97819208, 4.74322221, 14.79094256 ], [ 16.75969992, 16.17857306, 15.89464703 ], [ 9.73232918, 10.47093379, 20.38349145 ], [ 10.6716841, 9.76627649, 15.31806141 ], [ 3.6058781, 4.04860116, 19.65719608 ], [ 17.7374901, 15.48395183, 10.97892709 ], [ 6.35068193, 7.3867497, 10.92201754 ], [ 7.63498031, 1.66907436, 17.23145212 ], [ 13.41648793, 13.10442503, 18.3351566 ], [ 3.53290311, 2.85883776, 15.0136806 ], [ 17.66451511, 14.29418843, 18.08768499 ], [ 10.59381436, 8.71998598, 22.58305248 ], [ 7.3748188, 5.42897018, 21.97832968 ], [ 13.22632508, 16.78040431, 11.3559883 ], [ 14.51062345, 11.06272897, 17.66542288 ], [ 7.35836907, 3.10045957, 12.58982036 ], [ 13.13987678, 14.53581025, 13.69352486 ], [ 14.42417508, 8.81813491, 20.00295942 ], [ 10.91982539, 6.23322738, 22.32540805 ], [ 3.79604095, 0.37262188, 14.88409065 ], [ 9.57754866, 11.80797256, 15.98779515 ], [ 3.88248925, 2.61721594, 12.54655409 ], [ 18.01410134, 14.05256662, 15.6205585 ], [ 10.94829533, 8.33489128, 19.95969317 ], [ 12.84706885, 8.14133379, 23.16956678 ], [ 5.85590128, 2.56797955, 15.86736318 ], [ 11.6374089, 14.00333023, 16.97106765 ], [ 12.45076313, 8.8673713, 16.68215035 ], [ 5.38495713, 3.14969596, 21.02128502 ], [ 11.16646475, 14.58504664, 10.37271612 ], [ 12.962014, 7.19399239, 18.5606622 ], [ 5.91906438, 1.41598403, 22.77425849 ], [ 11.67771584, 12.9116679, 12.25122796 ], [ 5.34465019, 4.24135829, 13.98885134 ], [ 19.47626241, 15.67670914, 17.06285571 ], [ 12.39912938, 9.95111836, 21.36616581 ], [ 7.39959608, 4.23164727, 17.30565211 ], [ 13.21792495, 15.65270382, 18.45824883 ], [ 14.4654023, 9.94932278, 12.96651778 ], [ 11.24085819, 5.71767534, 19.70539991 ], [ 4.1833715, -0.05131877, 23.82423671 ], [ 9.95656003, 11.43535085, 13.39596568 ], [ 4.94963311, 5.72844487, 21.0886177 ], [ 6.26257829, 0, 15.72290435 ], [ 12.04408612, 11.43535085, 16.82660917 ], [ 9.79548139, 2.85883776, 13.55333737 ], [ 15.57698902, 14.29418843, 14.65704184 ], [ 8.51118302, 8.57651309, 18.99617616 ], [ 8.0163143, 1.48602807, 14.69200901 ], [ 13.79782214, 12.92137892, 15.79571348 ], [ 6.73201592, 7.20370341, 20.13484781 ], [ 11.61986956, 5.34505363, 17.11357044 ], [ 17.40137727, 16.78040431, 18.21727494 ], [ 10.33557126, 11.06272897, 10.80413623 ], [ 10.24912289, 8.81813491, 13.14167277 ], [ 3.18331688, 3.10045957, 17.48080709 ], [ 17.36520497, 14.55842977, 20.61032449 ], [ 6.68679477, 6.09029722, 15.43594307 ], [ 7.97109314, 0.37262188, 21.74537729 ], [ 13.75260085, 11.80797256, 11.09680877 ], [ 6.77324314, 8.33489128, 13.09840653 ], [ 8.05754144, 2.61721594, 19.40784073 ], [ 13.87550975, 13.96487881, 20.45685701 ], [ 8.74665509, 8.28565489, 16.41921524 ], [ 9.96756908, 2.4780049, 22.84476119 ], [ 15.81246109, 14.00333023, 12.08008092 ], [ 9.56000932, 3.14969596, 16.13029829 ], [ 15.34151694, 14.58504664, 17.23400277 ], [ 8.40706955, 8.79956779, 21.46165488 ], [ 8.78696181, 7.19399239, 11.69937556 ], [ 1.72115581, 1.47631705, 16.03850988 ], [ 15.85276803, 12.9116679, 19.11251425 ], [ 8.23540422, 9.9590338, 14.54070374 ], [ 9.51970238, 4.24135829, 20.85013798 ], [ 15.30121022, 15.67670914, 10.20156942 ], [ 3.18852713, 4.2135028, 22.02074668 ], [ 17.35615611, 15.66699812, 13.5183702 ], [ 10.29035011, 9.94932278, 17.85750451 ], [ 7.065806, 5.71767534, 12.84411362 ], [ 0, 0, 17.18324794 ], [ 14.20047841, 11.40081255, 20.38974826 ], [ 9.1533321, 5.71767534, 16.27475677 ], [ 2.08752609, 0, 20.61389109 ], [ 16.21913831, 11.43535085, 11.93562244 ], [ 12.6862352, 8.57651309, 14.10518943 ], [ 5.6204292, 2.85883776, 18.4443241 ], [ 11.47849501, 14.20770785, 19.54898402 ], [ 10.90706811, 7.20370341, 15.24386143 ], [ 3.84126211, 1.48602807, 19.58299575 ], [ 9.65802586, 12.85379256, 20.5322861 ] ], "chemical_formula_anonymous": "A9B13", "chemical_formula_descriptive": "Ga54Ni78", "chemical_formula_reduced": "Ga9Ni13", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Ni" ], "elements_ratios": [ 0.4090909090909091, 0.5909090909090909 ], "immutable_id": "oc20-939980", "lattice_vectors": [ [ 8.35010438, 0, 1.97029991 ], [ 12.84731384, 17.15302619, -3.23542985 ], [ 0, 0, 35.25681942 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 132, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ], "system_name": "star" } ]
[ -544.60096412 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.524844646453857, 1.1577812433242791, 25.046789169311523 ], [ 4.546415328979492, 0.3185358047485345, 25.697542190551758 ], [ 6.079823970794677, 1.8732895851135247, 25.616830825805668 ], [ 4.376380443572997, 0.41216525435447626, 26.749788284301758 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C2H2", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-25", "lattice_vectors": [ [ 8.350104331970215, 0, 1.9702999591827393 ], [ 12.84731388092041, 17.153026580810547, -3.2354297637939453 ], [ 0, 0, 35.25682067871094 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H" ], "system_name": "CHgas" } ]
[ -21.518 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 9.276133537292479, 4.814903736114501, 23.409706115722656 ], [ 14.987970352172852, 16.17280387878418, 13.010150909423828 ], [ 7.92216444015503, 10.45512866973877, 17.349285125732425 ], [ 5.467365264892577, 4.48320436477661, 23.097461700439453 ], [ 19.59715461730957, 15.727427482604979, 14.565606117248537 ], [ 12.531348228454588, 10.009751319885252, 18.904739379882816 ], [ 9.117138862609863, 6.664750576019287, 20.626516342163086 ], [ 2.0343954563140865, 0.9802222251892088, 13.229928016662598 ], [ 16.16600799560547, 12.415573120117188, 16.303932189941406 ], [ 5.775315761566162, 1.4255990982055655, 13.644773483276367 ], [ 11.55682373046875, 12.860950469970703, 14.748477935791017 ], [ 12.841121673583983, 7.143274307250975, 21.057912826538086 ], [ 11.503524780273436, 6.692128658294677, 12.867584228515625 ], [ 4.437718391418456, 0.9744531512260431, 17.20671844482422 ], [ 10.219225883483887, 12.409804344177244, 18.310422897338867 ], [ 13.868946075439453, 10.46089744567871, 15.342795372009277 ], [ 6.803139686584473, 4.743222236633301, 19.681928634643555 ], [ 12.58464813232422, 16.178573608398438, 9.033360481262207 ], [ 7.780930519104004, 4.048601150512694, 14.766209602355957 ], [ 13.562438011169434, 15.483951568603516, 15.869914054870607 ], [ 14.674093246459961, 9.676178932189941, 22.326913833618164 ], [ 10.525733947753904, 7.386749744415282, 17.78330421447754 ], [ 3.5732414722442627, 1.7551916837692256, 22.17032814025879 ], [ 17.591539382934567, 13.10442543029785, 13.444169998168945 ], [ 6.423656940460205, 8.576513290405273, 15.565532684326172 ], [ 7.697220802307129, 2.920456647872924, 21.96822547912598 ], [ 13.489462852478027, 14.294188499450684, 11.22639846801758 ], [ 5.031410694122314, 4.7374529838562, 16.797433853149414 ], [ 19.209640502929688, 16.155668258666992, 19.921897888183594 ], [ 12.097216606140137, 10.45512866973877, 12.458299636840822 ], [ 8.35629653930664, 10.009751319885254, 12.043453216552734 ], [ 9.640594482421873, 4.292076110839843, 18.352888107299805 ], [ 15.415260314941404, 15.727495193481444, 19.541677474975586 ], [ 13.275253295898436, 6.6978979110717765, 15.752079963684082 ], [ 6.2094478607177725, 0.9802222251892081, 20.091215133666992 ], [ 12.036441802978516, 12.382090568542479, 21.070339202880863 ], [ 8.666069984436035, 7.143274307250976, 14.196625709533691 ], [ 1.6002635955810547, 1.4255990982055664, 18.535760879516605 ], [ 15.799612998962402, 12.828367233276365, 21.587726593017578 ], [ 7.328472137451172, 6.692128658294678, 17.75857162475586 ], [ 8.54619026184082, 0.9277855753898608, 24.045650482177734 ], [ 14.394278526306152, 12.409804344177244, 13.41943645477295 ], [ 10.978192329406738, 4.7432222366333, 14.790942192077638 ], [ 16.75970077514648, 16.178573608398438, 15.894646644592285 ], [ 9.734407424926758, 10.478415489196776, 20.384014129638672 ], [ 10.671684265136719, 9.766276359558105, 15.318061828613281 ], [ 3.6058781147003174, 4.048601150512695, 19.657196044921875 ], [ 17.73748970031738, 15.483951568603514, 10.978926658630373 ], [ 6.350681781768799, 7.386749744415283, 10.922017097473145 ], [ 7.634980201721191, 1.669074296951293, 17.23145294189453 ], [ 13.416487693786621, 13.104425430297852, 18.33515739440918 ], [ 3.5329031944274902, 2.858837842941284, 15.013680458068848 ], [ 17.664514541625977, 14.294188499450682, 18.087684631347656 ], [ 10.594409942626953, 8.719683647155762, 22.581327438354492 ], [ 7.393223285675049, 5.43103551864624, 21.966487884521484 ], [ 13.226325035095215, 16.780405044555664, 11.355988502502443 ], [ 14.510622978210447, 11.062728881835936, 17.665422439575195 ], [ 7.358368873596191, 3.1004595756530753, 12.589819908142092 ], [ 13.139876365661621, 14.535810470581055, 13.693525314331055 ], [ 14.42417526245117, 8.818135261535643, 20.002960205078125 ], [ 10.929226875305176, 6.2371554374694815, 22.323959350585938 ], [ 3.796041011810302, 0.3726218640804285, 14.884090423583984 ], [ 9.57754898071289, 11.80797290802002, 15.987794876098636 ], [ 3.882489204406738, 2.6172158718109126, 12.546554565429688 ], [ 18.014101028442383, 14.052566528320312, 15.620558738708496 ], [ 10.948295593261719, 8.334891319274902, 19.959693908691406 ], [ 12.850110054016113, 8.14515209197998, 23.169326782226562 ], [ 5.855901241302489, 2.5679795742034908, 15.86736297607422 ], [ 11.637409210205078, 14.00333023071289, 16.971067428588867 ], [ 12.45076274871826, 8.867371559143065, 16.68214988708496 ], [ 5.384957313537598, 3.1496958732604976, 21.021284103393555 ], [ 11.166464805603027, 14.585046768188477, 10.372715950012207 ], [ 12.962014198303223, 7.193992614746092, 18.56066131591797 ], [ 6.010220527648926, 1.5712057352066033, 23.15848731994629 ], [ 11.677716255187988, 12.911667823791504, 12.251228332519531 ], [ 5.3446502685546875, 4.241358280181885, 13.988851547241211 ], [ 19.47626304626465, 15.676709175109862, 17.062854766845703 ], [ 12.399391174316406, 9.95592212677002, 21.36458969116211 ], [ 7.399596214294433, 4.231647491455077, 17.305652618408203 ], [ 13.226428985595703, 15.669464111328123, 18.45942497253418 ], [ 14.465402603149412, 9.949322700500487, 12.966517448425295 ], [ 11.240858078002928, 5.717675209045409, 19.705400466918945 ], [ 4.24951171875, -0.0019665944855666723, 23.91679573059082 ], [ 9.956560134887695, 11.43535041809082, 13.395965576171877 ], [ 4.957179069519043, 5.729908466339111, 21.095155715942386 ], [ 6.262578487396239, -9.6083724735192e-16, 15.722904205322266 ], [ 12.04408645629883, 11.43535041809082, 16.826608657836914 ], [ 9.79548168182373, 2.8588378429412833, 13.553337097167969 ], [ 15.57698917388916, 14.294188499450684, 14.657041549682617 ], [ 8.51118278503418, 8.576513290405273, 18.99617576599121 ], [ 8.016314506530762, 1.4860280752181996, 14.69200897216797 ], [ 13.797821998596191, 12.921379089355469, 15.795713424682619 ], [ 6.732016086578369, 7.2037034034729, 20.13484764099121 ], [ 11.619869232177734, 5.345053672790526, 17.113571166992188 ], [ 17.401376724243164, 16.780405044555664, 18.217275619506836 ], [ 10.3355712890625, 11.062728881835938, 10.804136276245117 ], [ 10.249122619628904, 8.818135261535643, 13.14167308807373 ], [ 3.183316946029663, 3.100459575653076, 17.480806350708008 ], [ 17.359336853027344, 14.591478347778319, 20.590898513793945 ], [ 6.686794757843018, 6.09029722213745, 15.43594264984131 ], [ 7.97109317779541, 0.3726218640804279, 21.745376586914062 ], [ 13.75260066986084, 11.80797290802002, 11.096808433532717 ], [ 6.773242950439453, 8.334891319274902, 13.098406791687012 ], [ 8.057541847229004, 2.617215871810912, 19.407840728759766 ], [ 13.888276100158691, 13.988226890563965, 20.439378738403324 ], [ 8.746655464172363, 8.28565502166748, 16.41921615600586 ], [ 9.99125003814697, 2.4797101020812975, 22.84836196899414 ], [ 15.812460899353027, 14.00333023071289, 12.080080986022951 ], [ 9.560009002685545, 3.1496958732604967, 16.130298614501953 ], [ 15.341516494750975, 14.585046768188475, 17.2340030670166 ], [ 8.40870475769043, 8.801335334777832, 21.459432601928714 ], [ 8.786961555480957, 7.193992614746093, 11.69937515258789 ], [ 1.7211557626724243, 1.4763170480728147, 16.038509368896484 ], [ 15.852767944335938, 12.911667823791504, 19.11251449584961 ], [ 8.235404014587402, 9.959033966064453, 14.540703773498535 ], [ 9.519701957702635, 4.241358280181884, 20.85013771057129 ], [ 15.301210403442383, 15.676709175109862, 10.201569557189941 ], [ 3.2062771320343018, 4.212305545806885, 22.015871047973633 ], [ 17.356155395507812, 15.666997909545897, 13.518370628356935 ], [ 10.290349960327147, 9.949322700500487, 17.85750389099121 ], [ 7.065805912017821, 5.717675209045409, 12.844113349914553 ], [ 0, 0, 17.18324851989746 ], [ 14.200186729431152, 11.406476974487303, 20.385513305664062 ], [ 9.153331756591797, 5.717675209045409, 16.274757385253906 ], [ 2.0875260829925533, -3.2027907025750197e-16, 20.6138916015625 ], [ 16.219139099121094, 11.435350418090819, 11.935622215270996 ], [ 12.686235427856445, 8.576513290405272, 14.105189323425293 ], [ 5.620429039001465, 2.8588378429412837, 18.444324493408203 ], [ 11.483994483947754, 14.219569206237793, 19.530723571777344 ], [ 10.907068252563477, 7.2037034034728995, 15.243861198425293 ], [ 3.841262102127075, 1.4860280752182002, 19.582996368408203 ], [ 9.65873718261719, 12.863924980163574, 20.521034240722656 ], [ 5.089579582214355, 1.443632245063781, 25.04686164855957 ], [ 4.752842903137206, 0.34297543764114313, 25.68819046020508 ], [ 5.1202654838562, 2.4923586845397945, 25.381832122802738 ], [ 17.53618621826172, 17.03091812133789, 23.43532180786133 ] ], "chemical_formula_anonymous": "ABC27D39", "chemical_formula_descriptive": "Ga54Ni78C2H2", "chemical_formula_reduced": "CGa27HNi39", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "H", "Ni" ], "elements_ratios": [ 0.014705882352941176, 0.39705882352941174, 0.014705882352941176, 0.5735294117647058 ], "immutable_id": "oc20-939980", "lattice_vectors": [ [ 8.350104331970215, 0, 1.9702999591827393 ], [ 12.84731388092041, 17.153026580810547, -3.2354297637939453 ], [ 0, 0, 35.25682067871094 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 136, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "C", "C", "H", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 2, 0 ]
{ "shift": 0.049, "sites_coords": [ [ 5.52, 1.16, 25.05 ], [ 4.55, 0.32, 25.7 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.009542
[]
[]
[ { "cartesian_site_positions": [ [ 0, 7.28244634, 18.79007707 ], [ 0, 0.464837, 17.03706696 ], [ 4.06418673, 3.56375033, 14.40755181 ], [ 4.06418673, 4.17980766, 21.40119688 ], [ 2.03209337, 5.73298967, 20.10483465 ], [ 2.03209337, 8.831903, 17.47531949 ], [ 2.03209337, 2.01429367, 15.72230939 ], [ 2.03209946, 2.69027079, 22.51358437 ], [ 2.03209337, 3.87364167, 17.91357202 ], [ 2.03209337, 6.972555, 15.28405686 ], [ 2.03208938, 7.64356474, 22.1516942 ], [ 2.03209337, 0.77472833, 20.54308718 ], [ 0, 2.324185, 19.2283296 ], [ 0, 5.42309834, 16.59881444 ], [ 0, 8.52201167, 13.96929928 ], [ -8e-8, 9.05641962, 21.09088099 ], [ 4.06418673, 7.28244634, 18.79007707 ], [ 4.06418673, 0.464837, 17.03706696 ], [ 0, 3.56375033, 14.40755181 ], [ 0, 4.1797915, 21.40119303 ], [ 6.0962801, 5.73298967, 20.10483465 ], [ 6.0962801, 8.831903, 17.47531949 ], [ 6.0962801, 2.01429367, 15.72230939 ], [ 6.09627409, 2.69027327, 22.51358528 ], [ 6.0962801, 3.87364167, 17.91357202 ], [ 6.0962801, 6.972555, 15.28405686 ], [ 6.09628417, 7.64356494, 22.1516938 ], [ 6.0962801, 0.77472833, 20.54308718 ], [ 4.06418673, 2.324185, 19.2283296 ], [ 4.06418673, 5.42309834, 16.59881444 ], [ 4.06418673, 8.52201167, 13.96929928 ], [ 4.0641869, 9.05641526, 21.0908908 ], [ 0, 6.042881, 14.18842554 ], [ 4.06418714, 6.65527685, 21.37254339 ], [ 4.06418673, 9.761577, 18.57095081 ], [ 0, 2.94396767, 16.8179407 ], [ 2.03209337, 3.253859, 20.32396091 ], [ 2.03209337, 6.35277234, 17.69444576 ], [ 2.03209337, 9.45168567, 15.0649306 ], [ 2.03210231, 0.15863362, 22.84511554 ], [ 4.06418673, 6.042881, 14.18842554 ], [ -4.1e-7, 6.6552826, 21.37254515 ], [ 0, 9.761577, 18.57095081 ], [ 4.06418673, 2.94396767, 16.8179407 ], [ 6.0962801, 3.253859, 20.32396091 ], [ 6.0962801, 6.35277234, 17.69444576 ], [ 6.0962801, 9.45168567, 15.0649306 ], [ 6.09627124, 0.15863263, 22.84511638 ], [ 2.03209304, 5.15515498, 22.65452871 ], [ 2.03209337, 8.21212034, 19.88570839 ], [ 2.03209337, 1.394511, 18.13269828 ], [ 2.03209337, 4.49342433, 15.50318312 ], [ 4.06418478, 1.63770569, 21.92311395 ], [ 4.06418673, 4.80331567, 19.00920333 ], [ 0, 7.902229, 16.37968818 ], [ 0, 1.08461967, 14.62667807 ], [ 6.09628043, 5.15515419, 22.6545284 ], [ 6.0962801, 8.21212034, 19.88570839 ], [ 6.0962801, 1.394511, 18.13269828 ], [ 6.0962801, 4.49342433, 15.50318312 ], [ 0.00000195, 1.63773851, 21.92312235 ], [ 0, 4.80331567, 19.00920333 ], [ 4.06418673, 7.902229, 16.37968818 ], [ 4.06418673, 1.08461967, 14.62667807 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Ni32Si16Zn16", "chemical_formula_reduced": "Ni2SiZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Si", "Zn" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-890786", "lattice_vectors": [ [ 8.12837347, 0, 0 ], [ 0, 9.91652267, -0.87650505 ], [ 0, 0, 37.68971727 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ], "system_name": "star" } ]
[ -260.7544915 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.0320932865142822, 4.502518177032471, 25.63450050354004 ], [ 2.0320932865142822, 4.199323654174805, 24.14504623413086 ], [ 2.0320932865142822, 4.785766124725342, 27.025962829589844 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C2O1", "chemical_formula_reduced": "C2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-18", "lattice_vectors": [ [ 8.128373146057129, 0, 0 ], [ 0, 9.916522979736328, -0.8765050768852234 ], [ 0, 0, 37.68971633911133 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "O" ], "system_name": "C2Ogas" } ]
[ -21.768 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 7.282446384429932, 18.790077209472656 ], [ 0, 0.4648370146751404, 17.037067413330078 ], [ 4.0641865730285645, 3.5637502670288086, 14.407551765441896 ], [ 4.067832946777344, 4.1246232986450195, 21.341297149658207 ], [ 2.0320932865142822, 5.732989788055421, 20.104835510253906 ], [ 2.0320932865142822, 8.831903457641602, 17.475318908691406 ], [ 2.0320932865142822, 2.014293670654297, 15.722309112548828 ], [ 2.0320589542388916, 2.5290071964263916, 22.604471206665043 ], [ 2.0320932865142822, 3.8736417293548584, 17.913572311401367 ], [ 2.0320932865142822, 6.972555160522462, 15.284056663513184 ], [ 2.032104730606079, 7.612860679626466, 22.14554786682129 ], [ 2.0320932865142822, 0.7747283577919006, 20.543087005615238 ], [ 0, 2.3241848945617676, 19.228328704833984 ], [ 0, 5.423098564147949, 16.598814010620117 ], [ 0, 8.522011756896973, 13.96929931640625 ], [ 8.122689247131348, 8.998735427856445, 21.145231246948242 ], [ 4.0641865730285645, 7.282446384429932, 18.790077209472656 ], [ 4.0641865730285645, 0.4648370146751404, 17.037067413330078 ], [ 0, 3.5637502670288086, 14.407551765441896 ], [ 8.12470817565918, 4.1245832443237305, 21.341320037841797 ], [ 6.096280097961426, 5.732989788055421, 20.104835510253906 ], [ 6.096280097961426, 8.831903457641602, 17.475318908691406 ], [ 6.096280097961426, 2.014293670654297, 15.722309112548828 ], [ 6.096292495727538, 2.6236612796783447, 22.495748519897464 ], [ 6.096280097961426, 3.8736417293548584, 17.913572311401367 ], [ 6.096280097961426, 6.972555160522462, 15.284056663513184 ], [ 6.096271514892578, 7.585148811340333, 22.149095535278324 ], [ 6.096280097961426, 0.7747283577919006, 20.543087005615238 ], [ 4.0641865730285645, 2.3241848945617676, 19.228328704833984 ], [ 4.0641865730285645, 5.423098564147949, 16.598814010620117 ], [ 4.0641865730285645, 8.522011756896973, 13.96929931640625 ], [ 4.0698699951171875, 8.998844146728516, 21.14519500732422 ], [ 0, 6.042881011962891, 14.18842601776123 ], [ 4.062199592590332, 6.607882499694824, 21.37157249450684 ], [ 4.0641865730285645, 9.761576652526855, 18.570951461791996 ], [ 0, 2.943967580795288, 16.81793975830078 ], [ 2.0320932865142822, 3.253859043121338, 20.323961257934574 ], [ 2.0320932865142822, 6.352772235870361, 17.694446563720703 ], [ 2.0320932865142822, 9.451685905456543, 15.064930915832521 ], [ 2.0320885181427, 0.09202671796083452, 22.824914932250977 ], [ 4.0641865730285645, 6.042881011962891, 14.18842601776123 ], [ 0.00197974662296474, 6.607823371887207, 21.371671676635746 ], [ 0, 9.761576652526855, 18.570951461791996 ], [ 4.0641865730285645, 2.943967580795288, 16.81793975830078 ], [ 6.096280097961426, 3.253859043121338, 20.323961257934574 ], [ 6.096280097961426, 6.352772235870361, 17.694446563720703 ], [ 6.096280097961426, 9.451685905456543, 15.064930915832521 ], [ 6.096274375915527, 0.12326832860708237, 22.856359481811527 ], [ 2.032125949859619, 5.233823776245117, 22.771427154541016 ], [ 2.0320932865142822, 8.212120056152344, 19.88570785522461 ], [ 2.0320932865142822, 1.3945109844207766, 18.13269805908203 ], [ 2.0320932865142822, 4.493424415588379, 15.503183364868166 ], [ 4.06951904296875, 1.5718472003936768, 21.856807708740234 ], [ 4.0641865730285645, 4.80331563949585, 19.009202957153324 ], [ 0, 7.902228832244874, 16.379688262939453 ], [ 0, 1.0846196413040161, 14.626678466796875 ], [ 6.0962653160095215, 5.091688632965088, 22.625459671020508 ], [ 6.096280097961426, 8.212120056152344, 19.88570785522461 ], [ 6.096280097961426, 1.3945109844207766, 18.13269805908203 ], [ 6.096280097961426, 4.493424415588379, 15.503183364868166 ], [ 8.123004913330078, 1.5717421770095827, 21.856735229492188 ], [ 0, 4.80331563949585, 19.009202957153324 ], [ 4.0641865730285645, 7.902228832244874, 16.379688262939453 ], [ 4.0641865730285645, 1.0846196413040161, 14.626678466796875 ], [ 2.032087564468384, 3.7757761478424072, 25.34146118164063 ], [ 2.032052755355835, 3.73032808303833, 24.030843734741214 ], [ 2.032122373580932, 3.8434078693389893, 26.5307788848877 ] ], "chemical_formula_anonymous": "AB2C16D16E32", "chemical_formula_descriptive": "Ni32Si16Zn16C2O1", "chemical_formula_reduced": "C2Ni32OSi16Zn16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ni", "O", "Si", "Zn" ], "elements_ratios": [ 0.029850746268656716, 0.47761194029850745, 0.014925373134328358, 0.23880597014925373, 0.23880597014925373 ], "immutable_id": "oc20-2403586", "lattice_vectors": [ [ 8.128373146057129, 0, 0 ], [ 0, 9.916522979736328, -0.8765050768852234 ], [ 0, 0, 37.68971633911133 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 67, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "C", "C", "O" ], "system_name": "C2Ostar" } ]
[]
[]
[]
[]
[]
C2Ogas + star -> C2Ostar
[ 2, 1, 1 ]
{ "shift": 0.063, "sites_coords": [ [ 2.03, 4.2, 24.15 ] ], "top": true }
oc20-is2re_all_val_id_data
0.069461
[]
[]
[ { "cartesian_site_positions": [ [ -0.00227166, 1.55330065, 20.79689839 ], [ 0, 6.77566824, 15.4739141 ], [ 0, 12.09509278, 20.79333863 ], [ 0.00036595, 6.64921424, 22.31325 ], [ 0, 12.09509278, 16.82833061 ], [ 0, 1.45624355, 16.82833056 ], [ 0, 3.43874756, 13.49140987 ], [ 0, 8.75817225, 18.81083446 ], [ -0.00072049, 14.05675401, 24.15967042 ], [ 0, 4.79316423, 18.81083446 ], [ -0.00051953, 10.18186348, 24.21485344 ], [ 0, 15.43201331, 18.81083446 ], [ 8.56366864, 4.1159559, 16.15112233 ], [ 8.56366864, 9.43538043, 21.47054686 ], [ 8.56366864, 14.75480513, 16.15112238 ], [ 8.34361159, 4.27998174, 21.68556689 ], [ 8.56366864, 9.43538043, 16.15112217 ], [ 8.56366864, 14.75480513, 21.47054676 ], [ 5.70971154, 6.79498446, 20.90915139 ], [ 5.70911243, 12.09509278, 15.47391394 ], [ 5.70911243, 1.45624355, 15.47391388 ], [ 5.70911243, 1.45624355, 11.50890586 ], [ 5.70911243, 6.77566824, 16.82833045 ], [ 5.70911243, 12.09509278, 22.14775531 ], [ 5.70911243, 3.43874756, 18.81083457 ], [ 5.70890165, 8.46114872, 24.05556534 ], [ 5.70911243, 14.07759679, 18.81083462 ], [ 5.70911243, 4.79316423, 13.49141009 ], [ 5.70911243, 10.11258877, 18.81083462 ], [ 5.7106387, 15.36518245, 24.40441672 ], [ 3.07477952, 4.28005834, 21.6866396 ], [ 2.85455622, 9.43538043, 16.15112217 ], [ 2.85455622, 14.75480513, 21.47054676 ], [ 2.85455622, 4.1159559, 16.15112233 ], [ 2.85455622, 9.43538043, 21.47054686 ], [ 2.85455622, 14.75480513, 16.15112238 ], [ 8.56366864, 1.45624355, 18.81083457 ], [ 8.56366864, 6.77566824, 13.49141009 ], [ 8.56366864, 12.09509278, 18.81083462 ], [ 8.56366864, 6.77566824, 18.81083446 ], [ 8.48668709, 12.03153177, 24.28543997 ], [ 8.56366864, 1.45624355, 13.49140987 ], [ 2.85455622, 6.77566824, 18.81083446 ], [ 2.93154519, 12.03171609, 24.28467381 ], [ 2.85455622, 1.45624355, 13.49140987 ], [ 2.85455622, 1.45624355, 18.81083457 ], [ 2.85455622, 6.77566824, 13.49141009 ], [ 2.85455622, 12.09509278, 18.81083462 ], [ 7.76998738, 1.46012779, 20.21577727 ], [ 7.51126365, 6.77566824, 14.84753334 ], [ 7.51126365, 12.09509278, 20.16695788 ], [ 8.13899164, 6.99984433, 22.94154756 ], [ 7.51126365, 12.09509278, 17.45471137 ], [ 7.51126365, 1.45624355, 17.45471132 ], [ 7.51126365, 2.81236696, 13.49140993 ], [ 7.51126365, 8.1317915, 18.81083446 ], [ 7.62531973, 13.35220803, 23.87930206 ], [ 7.51126365, 5.41954483, 18.81083441 ], [ 7.87207796, 10.53461075, 24.0665091 ], [ 7.51126365, 0.10012029, 13.49140987 ], [ 9.61607364, 1.45624355, 12.13528662 ], [ 9.61607364, 6.77566824, 17.45471121 ], [ 9.71017546, 12.0576593, 23.21472767 ], [ 9.61607364, 6.77566824, 20.16695804 ], [ 9.61607364, 12.09509278, 14.84753318 ], [ 9.61607364, 1.45624355, 14.84753313 ], [ 9.61607364, 5.41954483, 13.49141003 ], [ 9.61607364, 10.73896953, 18.81083462 ], [ 9.61607364, 0.10012029, 18.81083457 ], [ 9.61607364, 2.81236696, 18.81083462 ], [ 9.61607364, 8.1317915, 13.49141009 ], [ 9.61607364, 13.45121603, 18.81083462 ], [ -0.00010927, 4.00257922, 21.81317866 ], [ 0, 9.43538043, 16.15112217 ], [ 0, 14.75480513, 21.47054676 ], [ 0, 4.1159559, 16.15112233 ], [ 0, 9.43538043, 21.47054686 ], [ 0, 14.75480513, 16.15112238 ], [ 1.80215122, 6.77566824, 20.16695804 ], [ 1.80215122, 12.09509278, 14.84753318 ], [ 1.80215122, 1.45624355, 14.84753313 ], [ 1.80215122, 1.45624355, 12.13528662 ], [ 1.80215122, 6.77566824, 17.45471121 ], [ 1.70710763, 12.05774276, 23.21396492 ], [ 1.80215122, 2.81236696, 18.81083462 ], [ 1.80215122, 8.1317915, 13.49141009 ], [ 1.80215122, 13.45121603, 18.81083462 ], [ 1.80215122, 5.41954483, 13.49141003 ], [ 1.80215122, 10.73896953, 18.81083462 ], [ 1.80215122, 0.10012029, 18.81083457 ], [ 3.27801581, 6.99981927, 22.9415207 ], [ 3.90696121, 12.09509278, 17.45471137 ], [ 3.90696121, 1.45624355, 17.45471132 ], [ 3.65004727, 1.46020487, 20.2150092 ], [ 3.90696121, 6.77566824, 14.84753334 ], [ 3.90696121, 12.09509278, 20.16695788 ], [ 3.90696121, 5.41954483, 18.81083441 ], [ 3.54634592, 10.53418179, 24.06670028 ], [ 3.90696121, 0.10012029, 13.49140987 ], [ 3.90696121, 2.81236696, 13.49140993 ], [ 3.90696121, 8.1317915, 18.81083446 ], [ 3.79373844, 13.35262901, 23.87921195 ], [ 5.70911243, 4.1159559, 16.15112233 ], [ 5.70911243, 9.43538043, 21.47054686 ], [ 5.70911243, 14.75480513, 16.15112238 ], [ 5.70902988, 4.20758431, 21.43661202 ], [ 5.70911243, 9.43538043, 16.15112217 ], [ 5.70911243, 14.75480513, 21.47054676 ] ], "chemical_formula_anonymous": "AB3C5", "chemical_formula_descriptive": "H60K36Mn12", "chemical_formula_reduced": "H5K3Mn", "dimension_types": [ 1, 1, 0 ], "elements": [ "H", "K", "Mn" ], "elements_ratios": [ 0.5555555555555556, 0.3333333333333333, 0.1111111111111111 ], "immutable_id": "oc20-917620", "lattice_vectors": [ [ 11.41822486, 0, 0 ], [ 0, 15.95827377, 5.31942459 ], [ 0, 0, 31.91654754 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 108, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null } ], "species_at_sites": [ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ], "system_name": "star" } ]
[ -308.82498858 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.660553932189942, 9.647502899169924, 27.957546234130863 ], [ 5.709112644195557, 5.070522785186768, 26.692590713500977 ], [ 5.709112644195557, 7.606565475463867, 28.72463035583496 ], [ 4.83545446395874, 8.88647174835205, 27.917367935180664 ], [ 5.709112644195557, 8.269576072692871, 27.884799957275394 ], [ 5.709112644195557, 7.458695888519288, 26.599157333374027 ], [ 6.868546485900879, 9.088260650634767, 27.928022384643555 ], [ 5.709112644195557, 6.03978157043457, 26.65467071533203 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "H4C2O2", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-50", "lattice_vectors": [ [ 11.418225288391113, 0, 0 ], [ 0, 15.958273887634277, 5.319424629211426 ], [ 0, 0, 31.916547775268555 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H", "H", "H", "C", "C", "O", "O" ], "system_name": "CH2Ogas" } ]
[ -42.88 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 11.390583038330078, 1.5320006608963015, 20.796640396118164 ], [ 0, 6.775668144226074, 15.47391414642334 ], [ 0, 12.0950927734375, 20.79333877563477 ], [ 0.037194639444351196, 6.634819984436035, 22.31596565246582 ], [ 0, 12.0950927734375, 16.828330993652344 ], [ 0, 1.4562435150146484, 16.828330993652344 ], [ 0, 3.438747644424439, 13.491410255432129 ], [ 0, 8.758172035217287, 18.810834884643555 ], [ 11.403620719909668, 14.064406394958496, 24.17207145690918 ], [ 0, 4.793164253234863, 18.810834884643555 ], [ 0.06387720257043839, 10.160992622375488, 24.200967788696293 ], [ 0, 15.432013511657717, 18.810834884643555 ], [ 8.563668251037598, 4.115955829620362, 16.151123046875 ], [ 8.563668251037598, 9.435379981994629, 21.47054672241211 ], [ 8.563668251037598, 14.754805564880373, 16.151123046875 ], [ 8.354844093322754, 4.2762746810913095, 21.65885353088379 ], [ 8.563668251037598, 9.435379981994629, 16.151123046875 ], [ 8.563668251037598, 14.754805564880373, 21.47054672241211 ], [ 5.690058708190918, 6.783602714538574, 21.05805778503418 ], [ 5.709112644195557, 12.0950927734375, 15.47391414642334 ], [ 5.709112644195557, 1.4562435150146484, 15.47391414642334 ], [ 5.709112644195557, 1.4562435150146484, 11.508905410766602 ], [ 5.709112644195557, 6.775668144226074, 16.828330993652344 ], [ 5.709112644195557, 12.0950927734375, 22.147754669189453 ], [ 5.709112644195557, 3.438747644424439, 18.810834884643555 ], [ 5.811816215515137, 8.58100414276123, 24.305788040161133 ], [ 5.709112644195557, 14.077596664428711, 18.810834884643555 ], [ 5.709112644195557, 4.793164253234863, 13.491410255432129 ], [ 5.709112644195557, 10.11258888244629, 18.810834884643555 ], [ 5.71616268157959, 15.346615791320803, 24.438146591186523 ], [ 3.0396561622619624, 4.241907596588135, 21.6470947265625 ], [ 2.8545563220977783, 9.435379981994629, 16.151123046875 ], [ 2.8545563220977783, 14.754805564880373, 21.47054672241211 ], [ 2.8545563220977783, 4.115955829620362, 16.151123046875 ], [ 2.8545563220977783, 9.435379981994629, 21.47054672241211 ], [ 2.8545563220977783, 14.754805564880373, 16.151123046875 ], [ 8.563668251037598, 1.4562435150146484, 18.81083488464356 ], [ 8.563668251037598, 6.775668144226074, 13.491410255432129 ], [ 8.563668251037598, 12.0950927734375, 18.810834884643555 ], [ 8.563668251037598, 6.775668144226074, 18.810834884643555 ], [ 8.529204368591309, 12.005428314208984, 24.309165954589844 ], [ 8.563668251037598, 1.4562435150146484, 13.49141025543213 ], [ 2.8545563220977783, 6.775668144226074, 18.810834884643555 ], [ 2.8923225402832027, 12.058773040771484, 24.299535751342773 ], [ 2.8545563220977783, 1.4562435150146484, 13.49141025543213 ], [ 2.8545563220977783, 1.4562435150146484, 18.81083488464356 ], [ 2.8545563220977783, 6.775668144226074, 13.491410255432129 ], [ 2.8545563220977783, 12.0950927734375, 18.810834884643555 ], [ 7.7788519859313965, 1.4442063570022583, 20.219968795776367 ], [ 7.511263847351074, 6.775668144226074, 14.847533226013184 ], [ 7.511263847351074, 12.0950927734375, 20.16695785522461 ], [ 8.194869041442871, 6.929497718811036, 22.77692222595215 ], [ 7.511263847351074, 12.0950927734375, 17.4547119140625 ], [ 7.511263847351074, 1.4562435150146484, 17.4547119140625 ], [ 7.511263847351074, 2.8123669624328613, 13.49141025543213 ], [ 7.511263847351074, 8.131791114807129, 18.810834884643555 ], [ 7.612225532531738, 13.281932830810547, 23.87211799621582 ], [ 7.511263847351074, 5.419544696807862, 18.810834884643555 ], [ 8.068330764770508, 10.453751564025879, 24.112865447998047 ], [ 7.511263847351074, 0.10012029111385345, 13.491410255432129 ], [ 9.616073608398438, 1.4562435150146484, 12.13528633117676 ], [ 9.616073608398438, 6.775668144226074, 17.4547119140625 ], [ 9.743400573730469, 12.062418937683107, 23.241214752197266 ], [ 9.616073608398438, 6.775668144226074, 20.16695785522461 ], [ 9.616073608398438, 12.0950927734375, 14.847533226013184 ], [ 9.616073608398438, 1.4562435150146484, 14.847533226013185 ], [ 9.616073608398438, 5.419544696807862, 13.49141025543213 ], [ 9.616073608398438, 10.738969802856445, 18.810834884643555 ], [ 9.616073608398438, 0.10012029111385345, 18.810834884643555 ], [ 9.616073608398438, 2.8123669624328613, 18.810834884643555 ], [ 9.616073608398438, 8.131791114807129, 13.491410255432129 ], [ 9.616073608398438, 13.451215744018555, 18.810834884643555 ], [ 11.408066749572754, 3.97727632522583, 21.768978118896484 ], [ 0, 9.435379981994629, 16.151123046875 ], [ 0, 14.754805564880373, 21.47054672241211 ], [ 0, 4.115955829620362, 16.151123046875 ], [ 0, 9.435379981994629, 21.47054672241211 ], [ 0, 14.754805564880373, 16.151123046875 ], [ 1.8021512031555176, 6.775668144226074, 20.16695785522461 ], [ 1.8021512031555176, 12.0950927734375, 14.847533226013184 ], [ 1.8021512031555176, 1.4562435150146484, 14.847533226013185 ], [ 1.8021512031555176, 1.4562435150146484, 12.13528633117676 ], [ 1.8021512031555176, 6.775668144226074, 17.4547119140625 ], [ 1.7001374959945676, 12.150702476501465, 23.209207534790043 ], [ 1.8021512031555176, 2.8123669624328613, 18.810834884643555 ], [ 1.8021512031555176, 8.131791114807129, 13.491410255432129 ], [ 1.8021512031555176, 13.451215744018555, 18.810834884643555 ], [ 1.8021512031555176, 5.419544696807862, 13.49141025543213 ], [ 1.8021512031555176, 10.738969802856445, 18.810834884643555 ], [ 1.8021512031555176, 0.10012029111385345, 18.810834884643555 ], [ 3.052586078643799, 6.90116024017334, 22.80912208557129 ], [ 3.90696120262146, 12.0950927734375, 17.4547119140625 ], [ 3.90696120262146, 1.4562435150146484, 17.4547119140625 ], [ 3.680779457092285, 1.4464581012725832, 20.19297218322754 ], [ 3.90696120262146, 6.775668144226074, 14.847533226013184 ], [ 3.90696120262146, 12.0950927734375, 20.16695785522461 ], [ 3.90696120262146, 5.419544696807862, 18.810834884643555 ], [ 3.2693092823028564, 10.47991180419922, 24.130661010742188 ], [ 3.90696120262146, 0.10012029111385345, 13.491410255432129 ], [ 3.90696120262146, 2.8123669624328613, 13.49141025543213 ], [ 3.90696120262146, 8.131791114807129, 18.810834884643555 ], [ 3.8729939460754395, 13.281490325927734, 23.859981536865238 ], [ 5.709112644195557, 4.115955829620362, 16.151123046875 ], [ 5.709112644195557, 9.435379981994629, 21.47054672241211 ], [ 5.709112644195557, 14.754805564880373, 16.151123046875 ], [ 5.694985866546631, 4.173298358917237, 21.45623779296875 ], [ 5.709112644195557, 9.435379981994629, 16.151123046875 ], [ 5.709112644195557, 14.754805564880373, 21.47054672241211 ], [ 7.198731422424316, 9.352943420410156, 27.51595115661621 ], [ 5.653314113616943, 5.388681411743164, 26.693975448608402 ], [ 6.292231082916259, 7.730206966400147, 29.088993072509766 ], [ 4.725566864013672, 8.335323333740234, 28.483680725097656 ], [ 5.7870497703552255, 8.172364234924318, 28.197759628295902 ], [ 5.827926158905029, 7.252018451690674, 27.006774902343754 ], [ 6.307092666625977, 9.481417655944824, 27.893426895141605 ], [ 5.649814128875732, 5.985532283782959, 27.46704864501953 ] ], "chemical_formula_anonymous": "ABC6D18E32", "chemical_formula_descriptive": "K36Mn12H64C2O2", "chemical_formula_reduced": "CH32K18Mn6O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "K", "Mn", "O" ], "elements_ratios": [ 0.017241379310344827, 0.5517241379310345, 0.3103448275862069, 0.10344827586206896, 0.017241379310344827 ], "immutable_id": "oc20-917620", "lattice_vectors": [ [ 11.418225288391113, 0, 0 ], [ 0, 15.958273887634277, 5.319424629211426 ], [ 0, 0, 31.916547775268555 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 116, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "O", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 2, 1, 0 ]
{ "shift": 0.052, "sites_coords": [ [ 5.71, 7.46, 26.6 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.132866
[]
[]
[ { "cartesian_site_positions": [ [ 4.99462292, 2.08161565, 14.59379252 ], [ 3.12340007, 2.08161565, 11.31915252 ], [ -0.15123998, 2.08161565, 13.19037523 ], [ 4.99462291, 20.77381401, 14.59379258 ], [ 1.71998295, 20.77381401, 16.46501528 ], [ -0.15124, 20.77381401, 13.19037528 ], [ 4.05901154, 11.50905981, 12.95647239 ], [ 0.7843715, 11.50905981, 14.8276954 ], [ 5.9302344, 11.50905981, 16.23111239 ], [ 4.0590115, 3.98100028, 12.95647254 ], [ 0.78437146, 3.98100028, 14.82769525 ], [ 7.33365155, 3.98100028, 11.08524953 ], [ 6.63194296, 11.50905981, 13.65818103 ], [ 3.35730291, 11.50905981, 15.52940374 ], [ 1.48608005, 11.50905981, 12.25476374 ], [ 5.69633154, 13.36129465, 12.02086091 ], [ 2.4216915, 13.36129465, 13.89208393 ], [ -0.85294855, 13.36129465, 15.76330664 ], [ 6.631943, 3.98100028, 13.65818088 ], [ 3.35730295, 3.98100028, 15.52940389 ], [ 1.48608009, 3.98100028, 12.25476389 ], [ 6.63194298, 7.77081091, 13.65818115 ], [ 3.35730293, 7.77081091, 15.52940386 ], [ 1.48608007, 7.77081091, 12.25476386 ], [ 4.05901153, 18.90395869, 12.95647252 ], [ 0.78437149, 18.90395869, 14.82769523 ], [ 5.93023439, 18.90395869, 16.23111252 ], [ -1.78855999, 22.64758886, 14.12598684 ], [ 3.35730291, 22.64758886, 15.52940383 ], [ 1.48608005, 22.64758886, 12.25476383 ], [ 4.05901153, 15.19989463, 12.95647244 ], [ 0.78437148, 15.19989463, 14.82769545 ], [ 5.93023439, 15.19989463, 16.23111244 ], [ 1.48608007, 0.1941181, 12.25476377 ], [ 6.63194298, 0.1941181, 13.65818107 ], [ 3.35730293, 0.1941181, 15.52940377 ], [ 7.33365153, 0.1941181, 11.08524941 ], [ 4.05901148, 0.1941181, 12.95647242 ], [ 0.78437144, 0.1941181, 14.82769543 ], [ 5.6963315, 9.65754574, 12.02086107 ], [ 2.42169146, 9.65754574, 13.89208378 ], [ -0.8529485, 9.65754574, 15.76330679 ], [ -1.78856001, 18.90395869, 14.12598659 ], [ 3.3573029, 18.90395869, 15.52940388 ], [ 1.48608004, 18.90395869, 12.25476388 ], [ 4.05901155, 22.64758886, 12.95647247 ], [ 0.7843715, 22.64758886, 14.82769518 ], [ -2.49026854, 22.64758886, 16.69891819 ], [ 4.99462296, 24.52024519, 14.59379237 ], [ 1.71998292, 24.52024519, 16.46501538 ], [ -0.15123994, 24.52024519, 13.19037538 ], [ 5.69633152, 5.87687545, 12.02086102 ], [ 2.42169147, 5.87687545, 13.89208373 ], [ 7.56755438, 5.87687545, 15.29550102 ], [ -1.78856001, 15.19989463, 14.12598681 ], [ 3.3573029, 15.19989463, 15.52940379 ], [ 1.48608004, 15.19989463, 12.25476379 ], [ 4.05901148, 7.77081091, 12.95647251 ], [ 0.78437144, 7.77081091, 14.82769522 ], [ 7.33365153, 7.77081091, 11.08524949 ], [ 4.99462295, 17.04215273, 14.59379234 ], [ 1.7199829, 17.04215273, 16.46501535 ], [ -0.15123996, 17.04215273, 13.19037535 ], [ 3.58679555, 2.11710516, 19.71742335 ], [ 1.71998288, 2.08161565, 16.46501523 ], [ 6.86584587, 2.08161565, 17.86843252 ], [ 3.56107063, 20.77699127, 19.7773504 ], [ 0.31517996, 20.76899908, 21.48144414 ], [ -1.5546571, 20.77381401, 18.33623829 ], [ 2.65559436, 11.50905981, 18.1023354 ], [ -0.60625719, 11.47677562, 20.00801054 ], [ 4.56133851, 11.49059507, 21.22532179 ], [ 2.65559432, 3.98100028, 18.10233525 ], [ 7.78955011, 3.99471118, 19.47577046 ], [ 5.93023436, 3.98100028, 16.23111254 ], [ 5.22852577, 11.50905981, 18.80404405 ], [ 1.92101051, 11.4855835, 20.60017883 ], [ 0.08266286, 11.50905981, 17.40062676 ], [ 4.29291436, 13.36129465, 17.16672393 ], [ 1.01827431, 13.36129465, 19.03794664 ], [ 6.17535154, 13.36592998, 20.4454161 ], [ 5.22360115, 3.97401963, 18.8197723 ], [ 1.92529284, 3.99951903, 20.51817511 ], [ 0.08266291, 3.98100028, 17.4006269 ], [ 5.22404276, 7.75771669, 18.83006058 ], [ 1.86542782, 7.72722066, 20.50403792 ], [ 0.08266289, 7.77081091, 17.40062687 ], [ 2.65559435, 18.90395869, 18.10233523 ], [ -0.62866048, 18.91516617, 20.00067474 ], [ 4.45405533, 18.91114962, 21.21790988 ], [ 5.22852577, 22.64758886, 18.80404383 ], [ 1.93048414, 22.63819367, 20.69516386 ], [ 0.08266287, 22.64758886, 17.40062684 ], [ 2.65559434, 15.19989463, 18.10233545 ], [ -0.62082534, 15.19940485, 20.01204762 ], [ 4.50831622, 15.22302589, 21.28132372 ], [ 0.08266288, 0.1941181, 17.40062679 ], [ 5.22162184, 0.21596645, 18.81138739 ], [ 1.99080158, 0.21817255, 20.49489639 ], [ 5.93023442, 0.1941181, 16.23111242 ], [ 2.65559438, 0.1941181, 18.10233543 ], [ 7.78390955, 0.19919758, 19.43044927 ], [ 4.2929144, 9.65754574, 17.16672377 ], [ 0.99094054, 9.63136962, 19.08520642 ], [ 6.13899299, 9.6540174, 20.34697119 ], [ 5.22852584, 18.90395869, 18.80404388 ], [ 1.96062651, 18.91381351, 20.67364482 ], [ 0.08266285, 18.90395869, 17.40062689 ], [ 2.65559436, 22.64758886, 18.10233549 ], [ -0.62351765, 22.65683172, 20.0041439 ], [ 4.42984682, 22.64026133, 21.23925755 ], [ 3.59120578, 24.52024519, 19.73965539 ], [ 0.33108695, 24.57247997, 21.56182973 ], [ -1.55465713, 24.52024519, 18.33623809 ], [ 4.29291433, 5.87687545, 17.16672403 ], [ 0.99037892, 5.86482057, 19.07020541 ], [ 6.16625496, 5.85088444, 20.30392268 ], [ 5.22852584, 15.19989463, 18.80404379 ], [ 1.96061814, 15.23186654, 20.69139895 ], [ 0.08266293, 15.19989463, 17.4006268 ], [ 2.65559438, 7.77081091, 18.10233521 ], [ -0.62782191, 7.76856968, 19.95001275 ], [ 5.93023443, 7.77081091, 16.2311125 ], [ 3.57646264, 17.0480298, 19.78834786 ], [ 0.32344822, 17.05165437, 21.50025872 ], [ -1.55465715, 17.04215273, 18.33623806 ], [ 5.69633152, 17.04605417, 12.02086088 ], [ 2.42169148, 17.04605417, 13.89208389 ], [ -0.85294857, 17.04605417, 15.7633066 ], [ 4.29291438, 24.53222011, 17.16672383 ], [ 2.42169152, 24.53222011, 13.89208383 ], [ -0.85294852, 24.53222011, 15.76330684 ], [ 4.99462295, 9.64558184, 14.59379242 ], [ 3.12340009, 9.64558184, 11.31915242 ], [ -0.15123995, 9.64558184, 13.19037543 ], [ 4.99462298, 5.87564157, 14.59379254 ], [ 3.12340003, 5.87564157, 11.31915254 ], [ -0.15123993, 5.87564157, 13.19037524 ], [ 4.99462294, 13.36246351, 14.59379247 ], [ 1.71998289, 13.36246351, 16.46501518 ], [ -0.15123997, 13.36246351, 13.19037518 ], [ 5.69633157, 2.0886975, 12.02086103 ], [ 2.42169152, 2.0886975, 13.89208374 ], [ 7.56755443, 2.0886975, 15.29550103 ], [ 5.69633156, 20.76858534, 12.02086095 ], [ 2.42169152, 20.76858534, 13.89208396 ], [ -0.85294853, 20.76858534, 15.76330667 ], [ 4.29291434, 17.04605417, 17.1667239 ], [ 1.01827429, 17.04605417, 19.03794691 ], [ 6.16852083, 17.05605477, 20.46904923 ], [ 2.89194538, 24.54327446, 22.21976073 ], [ 1.01827434, 24.53222011, 19.03794684 ], [ -2.25519981, 24.5076161, 20.9412389 ], [ 3.56828879, 9.60721973, 19.76532004 ], [ 1.71998291, 9.64558184, 16.46501543 ], [ 6.86584581, 9.64558184, 17.86843242 ], [ 3.58975164, 5.87447192, 19.73748016 ], [ 1.71998293, 5.87564157, 16.46501525 ], [ 6.86584583, 5.87564157, 17.86843254 ], [ 3.57946113, 13.37018696, 19.79358244 ], [ 0.34005243, 13.35161472, 21.55108275 ], [ -1.55465715, 13.36246351, 18.33623819 ], [ 4.29291438, 2.0886975, 17.16672404 ], [ 0.99530342, 2.10582951, 19.06601487 ], [ 6.18032628, 2.09048934, 20.35785563 ], [ 4.29291438, 20.76858534, 17.16672396 ], [ 1.01827433, 20.76858534, 19.03794667 ], [ -2.27119123, 20.79112929, 20.92321377 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Cu126Pd42", "chemical_formula_reduced": "Cu3Pd", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cu", "Pd" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-536631", "lattice_vectors": [ [ 8.42050295, 0, -0.46780572 ], [ -3.27464004, 26.21938426, 1.87122288 ], [ 0, 0, 30.40737175 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 168, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ], "system_name": "star" } ]
[ -584.23747588 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.5473301410675049, 14.873435974121094, 22.636413574218754 ], [ 1.893755793571472, 15.381419181823732, 24.026500701904297 ], [ 2.0151739120483394, 14.550647735595705, 24.689807891845707 ], [ 1.1050175428390498, 16.01034736633301, 24.38320922851563 ], [ 2.8049263954162598, 15.940832138061525, 23.98497581481934 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "C2H3", "chemical_formula_reduced": "C2H3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.4, 0.6 ], "immutable_id": "oc20-33", "lattice_vectors": [ [ 8.420502662658691, 0, -0.4678057134151459 ], [ -3.2746400833129883, 26.219385147094727, 1.8712228536605835 ], [ 0, 0, 30.407371520996094 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H" ], "system_name": "C2H3gas" } ]
[ -24.994999999999997 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.994622707366943, 2.0816156864166264, 14.593792915344238 ], [ 3.1233999729156494, 2.0816156864166264, 11.319152832031252 ], [ -0.15123997628688815, 2.0816156864166264, 13.190375328063967 ], [ 4.9946227073669425, 20.773813247680664, 14.59379291534424 ], [ 1.7199829816818233, 20.773813247680664, 16.465015411376957 ], [ -0.15123999118804932, 20.773813247680664, 13.190375328063967 ], [ 4.059011459350585, 11.509059906005861, 12.956472396850586 ], [ 0.7843714952468874, 11.509059906005861, 14.827695846557619 ], [ 5.930234432220459, 11.509059906005861, 16.231111526489258 ], [ 4.059011459350586, 3.981000185012818, 12.956472396850588 ], [ 0.7843714356422423, 3.981000185012818, 14.827694892883303 ], [ 7.333651542663574, 3.981000185012818, 11.085249900817873 ], [ 6.6319427490234375, 11.509059906005861, 13.658181190490723 ], [ 3.3573029041290283, 11.509059906005861, 15.52940368652344 ], [ 1.4860800504684446, 11.509059906005861, 12.254763603210451 ], [ 5.696331501007081, 13.361294746398928, 12.020860671997072 ], [ 2.4216914176940922, 13.361294746398928, 13.892084121704103 ], [ -0.852948546409607, 13.361294746398928, 15.763306617736818 ], [ 6.631943225860596, 3.981000185012818, 13.658181190490724 ], [ 3.3573029041290283, 3.981000185012818, 15.529403686523441 ], [ 1.4860800504684448, 3.981000185012818, 12.254763603210451 ], [ 6.6319427490234375, 7.770811080932617, 13.658181190490724 ], [ 3.3573029041290288, 7.770811080932617, 15.52940368652344 ], [ 1.486080050468445, 7.770811080932617, 12.254763603210451 ], [ 4.059011459350586, 18.903959274291992, 12.956472396850588 ], [ 0.7843714952468872, 18.903959274291992, 14.827694892883303 ], [ 5.930234432220459, 18.903959274291992, 16.231113433837894 ], [ -1.7885600328445435, 22.6475887298584, 14.12598705291748 ], [ 3.357302904129029, 22.6475887298584, 15.52940368652344 ], [ 1.4860800504684448, 22.6475887298584, 12.254763603210451 ], [ 4.059011459350585, 15.199894905090334, 12.956472396850588 ], [ 0.7843714952468874, 15.199894905090334, 14.827695846557619 ], [ 5.930234432220459, 15.199894905090334, 16.231111526489258 ], [ 1.4860800504684448, 0.19411809742450717, 12.254763603210451 ], [ 6.6319427490234375, 0.19411809742450717, 13.658181190490723 ], [ 3.3573029041290288, 0.19411809742450717, 15.52940368652344 ], [ 7.333651542663573, 0.19411809742450717, 11.085248947143555 ], [ 4.059011459350586, 0.19411809742450717, 12.956472396850588 ], [ 0.7843714356422424, 0.19411809742450717, 14.827695846557619 ], [ 5.696331501007081, 9.657546043395996, 12.020860671997072 ], [ 2.4216914176940922, 9.657546043395996, 13.892084121704103 ], [ -0.852948486804962, 9.657546043395996, 15.763306617736818 ], [ -1.7885600328445435, 18.903959274291992, 14.125987052917482 ], [ 3.3573029041290283, 18.903959274291992, 15.52940368652344 ], [ 1.4860800504684448, 18.903959274291992, 12.254763603210451 ], [ 4.059011459350586, 22.6475887298584, 12.956472396850588 ], [ 0.7843714952468872, 22.6475887298584, 14.827694892883303 ], [ -2.4902684688568115, 22.6475887298584, 16.698917388916016 ], [ 4.994623184204102, 24.520244598388672, 14.593791961669924 ], [ 1.7199828624725348, 24.520244598388672, 16.465015411376953 ], [ -0.15123994648456557, 24.520244598388672, 13.190375328063967 ], [ 5.69633150100708, 5.876875400543213, 12.020860671997072 ], [ 2.421691417694092, 5.876875400543213, 13.892084121704103 ], [ 7.567554473876954, 5.876875400543213, 15.295500755310059 ], [ -1.7885600328445437, 15.199894905090334, 14.125987052917482 ], [ 3.3573029041290283, 15.199894905090334, 15.52940368652344 ], [ 1.4860800504684446, 15.199894905090334, 12.254763603210451 ], [ 4.059011459350586, 7.770811080932617, 12.956472396850588 ], [ 0.7843714356422425, 7.770811080932617, 14.827694892883303 ], [ 7.333651542663573, 7.770811080932617, 11.085249900817871 ], [ 4.994622707366943, 17.042152404785156, 14.593791961669922 ], [ 1.7199828624725342, 17.042152404785156, 16.465015411376957 ], [ -0.15123996138572673, 17.042152404785156, 13.190375328063965 ], [ 3.5790576934814453, 2.121955394744873, 19.72076797485352 ], [ 1.7199828624725344, 2.0816156864166264, 16.465015411376953 ], [ 6.865845680236816, 2.0816156864166264, 17.86843299865723 ], [ 3.5516436100006112, 20.77252197265625, 19.784502029418945 ], [ 0.3135541379451752, 20.7830867767334, 21.47665786743164 ], [ -1.5546571016311646, 20.773813247680664, 18.336238861083984 ], [ 2.6555943489074707, 11.509059906005861, 18.10233497619629 ], [ -0.6100724935531617, 11.485339164733888, 20.036523818969727 ], [ 4.558239936828613, 11.477388381958008, 21.23482131958008 ], [ 2.6555943489074707, 3.981000185012818, 18.102334976196293 ], [ 7.7820086479187, 3.9954690933227544, 19.473117828369144 ], [ 5.930234432220459, 3.981000185012818, 16.231113433837894 ], [ 5.228525638580322, 11.509059906005861, 18.804044723510746 ], [ 1.8943839073181152, 11.534049034118654, 20.62175941467285 ], [ 0.08266286551952379, 11.509059906005861, 17.400627136230472 ], [ 4.292914390563966, 13.361294746398928, 17.166723251342777 ], [ 1.0182743072509768, 13.361294746398928, 19.03794670104981 ], [ 6.194036483764649, 13.321958541870119, 20.45357322692871 ], [ 5.216200351715088, 3.975916147232056, 18.819961547851562 ], [ 1.907021999359131, 4.004313945770264, 20.52204704284668 ], [ 0.0826629102230072, 3.981000185012818, 17.400627136230472 ], [ 5.211038112640381, 7.760772228240967, 18.832416534423828 ], [ 1.8514356613159182, 7.728423595428467, 20.498678207397464 ], [ 0.0826628878712655, 7.770811080932617, 17.400627136230472 ], [ 2.6555943489074707, 18.903959274291992, 18.102334976196293 ], [ -0.5988801717758179, 18.889657974243164, 20.042131423950195 ], [ 4.436548709869384, 18.92487144470215, 21.234086990356445 ], [ 5.228525638580322, 22.6475887298584, 18.804044723510742 ], [ 1.928995847702026, 22.637496948242188, 20.69693756103516 ], [ 0.08266286551952362, 22.6475887298584, 17.40062713623047 ], [ 2.6555943489074707, 15.199894905090334, 18.102334976196293 ], [ -0.7103853225708008, 15.216892242431642, 19.917976379394535 ], [ 4.6401262283325195, 15.207184791564943, 21.27485275268555 ], [ 0.08266288787126541, 0.19411809742450717, 17.40062713623047 ], [ 5.213827610015869, 0.2159281671047211, 18.809995651245117 ], [ 1.9817137718200684, 0.21841008961200714, 20.49980926513672 ], [ 5.930234432220459, 0.19411809742450717, 16.23111152648926 ], [ 2.655594348907471, 0.19411809742450717, 18.102334976196293 ], [ 7.780168533325195, 0.20170991122722626, 19.433742523193363 ], [ 4.292914390563966, 9.657546043395996, 17.166723251342773 ], [ 0.9825213551521302, 9.648998260498047, 19.101625442504886 ], [ 6.126310348510742, 9.647217750549318, 20.342700958251953 ], [ 5.228525638580322, 18.903959274291992, 18.804044723510742 ], [ 1.9456955194473262, 18.890926361083984, 20.680610656738285 ], [ 0.08266285061836244, 18.903959274291992, 17.400627136230472 ], [ 2.6555943489074707, 22.6475887298584, 18.102334976196293 ], [ -0.6315071582794185, 22.657878875732422, 20.003297805786133 ], [ 4.427328109741211, 22.63602447509766, 21.24053955078125 ], [ 3.5912058353424077, 24.520244598388672, 19.73965454101563 ], [ 0.32390961050987244, 24.5704345703125, 21.561485290527347 ], [ -1.5546571016311643, 24.520244598388672, 18.336238861083984 ], [ 4.292914390563966, 5.876875400543213, 17.166723251342773 ], [ 0.9830417633056641, 5.865864276885986, 19.07022285461426 ], [ 6.152030944824219, 5.851641178131104, 20.29816055297852 ], [ 5.228525638580322, 15.199894905090334, 18.804044723510742 ], [ 2.15847659111023, 15.305568695068361, 20.802553176879886 ], [ 0.08266293257474895, 15.199894905090334, 17.400627136230472 ], [ 2.655594348907471, 7.770811080932617, 18.102334976196293 ], [ -0.6372560858726501, 7.766052722930909, 19.950546264648438 ], [ 5.930234432220459, 7.770811080932617, 16.23111343383789 ], [ 3.6099724769592285, 17.070386886596683, 19.76730537414551 ], [ 0.3144659399986268, 16.83505630493164, 21.56365776062012 ], [ -1.5546571016311646, 17.042152404785156, 18.336238861083984 ], [ 5.696331501007081, 17.04605484008789, 12.020860671997072 ], [ 2.421691417694092, 17.04605484008789, 13.892084121704103 ], [ -0.8529485464096068, 17.04605484008789, 15.763306617736818 ], [ 4.292914390563966, 24.532220840454105, 17.166723251342773 ], [ 2.4216914176940927, 24.532220840454105, 13.892084121704102 ], [ -0.8529485464096069, 24.532220840454105, 15.763306617736818 ], [ 4.994623184204102, 9.645582199096681, 14.593791961669924 ], [ 3.1234002113342285, 9.645582199096681, 11.319152832031252 ], [ -0.1512399464845658, 9.645582199096681, 13.190375328063967 ], [ 4.994623184204102, 5.875641345977783, 14.59379291534424 ], [ 3.123399972915649, 5.875641345977783, 11.31915283203125 ], [ -0.15123993158340449, 5.875641345977783, 13.190375328063967 ], [ 4.994622707366943, 13.36246395111084, 14.59379291534424 ], [ 1.7199828624725346, 13.36246395111084, 16.465015411376957 ], [ -0.15123996138572696, 13.36246395111084, 13.190375328063965 ], [ 5.69633150100708, 2.0886974334716797, 12.020860671997072 ], [ 2.4216914176940922, 2.0886974334716797, 13.892084121704103 ], [ 7.567554473876953, 2.0886974334716797, 15.29550075531006 ], [ 5.69633150100708, 20.768585205078125, 12.02086067199707 ], [ 2.421691417694092, 20.768585205078125, 13.892084121704103 ], [ -0.8529485464096067, 20.768585205078125, 15.763306617736818 ], [ 4.292914390563966, 17.04605484008789, 17.166723251342777 ], [ 1.0182743072509766, 17.04605484008789, 19.03794670104981 ], [ 6.179757118225098, 17.09843635559082, 20.481567382812504 ], [ 2.886406898498535, 24.545785903930668, 22.216934204101566 ], [ 1.0182743072509766, 24.532220840454105, 19.03794670104981 ], [ -2.2604305744171143, 24.50559425354004, 20.94516181945801 ], [ 3.548312425613403, 9.617605209350588, 19.769409179687504 ], [ 1.7199828624725342, 9.645582199096681, 16.465015411376957 ], [ 6.865845680236816, 9.645582199096681, 17.868432998657227 ], [ 3.5768120288848877, 5.873363494873048, 19.738626480102543 ], [ 1.719982981681824, 5.875641345977783, 16.465015411376953 ], [ 6.865845680236816, 5.875641345977783, 17.86843299865723 ], [ 3.584987401962281, 13.369970321655275, 19.801664352416992 ], [ 0.3544406592845919, 13.568196296691895, 21.56491851806641 ], [ -1.5546571016311646, 13.36246395111084, 18.336238861083988 ], [ 4.292914390563965, 2.0886974334716797, 17.166723251342777 ], [ 0.9942358136177063, 2.105159282684326, 19.064359664916992 ], [ 6.171785831451416, 2.0909900665283208, 20.35753440856934 ], [ 4.292914390563965, 20.768585205078125, 17.166723251342773 ], [ 1.0182743072509768, 20.768585205078125, 19.037946701049805 ], [ -2.2741525173187256, 20.779350280761722, 20.922517776489258 ], [ 1.074743628501892, 15.233772277832033, 22.41816329956055 ], [ 1.4565229415893557, 15.223556518554688, 23.87683868408203 ], [ 1.6940338611602783, 14.205983161926271, 24.243511199951172 ], [ 0.6438655257225034, 15.628733634948732, 24.50874519348145 ], [ 2.3520822525024414, 15.851392745971681, 24.047664642333988 ] ], "chemical_formula_anonymous": "A2B3C42D126", "chemical_formula_descriptive": "Cu126Pd42C2H3", "chemical_formula_reduced": "C2Cu126H3Pd42", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "H", "Pd" ], "elements_ratios": [ 0.011560693641618497, 0.7283236994219653, 0.017341040462427744, 0.24277456647398843 ], "immutable_id": "oc20-1801803", "lattice_vectors": [ [ 8.420502662658691, 0, -0.4678057134151459 ], [ -3.2746400833129883, 26.219385147094727, 1.8712228536605835 ], [ 0, 0, 30.407371520996094 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 173, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "C", "C", "H", "H", "H" ], "system_name": "C2H3star" } ]
[]
[]
[]
[]
[]
C2H3gas + star -> C2H3star
[ 2, 1, 1 ]
{ "shift": 0.059, "sites_coords": [ [ 1.55, 14.87, 22.64 ] ], "top": false }
oc20-is2re_all_val_id_data
-3.694643
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.412662744522095, 2.613189220428467, 22.79694938659668 ], [ 3.412662744522095, 1.3600666522979734, 21.93666648864746 ], [ 5.3641042709350595, 3.9076037406921382, 22.318965911865234 ], [ 3.412662744522095, 2.3362529277801514, 23.830490112304688 ], [ 2.5390048027038574, 3.1926968097686768, 22.582956314086914 ], [ 2.6487138271331787, 0.9190006852149963, 22.542261123657227 ], [ 4.572096824645996, 3.3822555541992183, 22.512958526611328 ], [ 4.426501750946046, 0.7747266888618469, 22.7403507232666 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H4O2", "chemical_formula_reduced": "CH2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-49", "lattice_vectors": [ [ 10.237988471984863, 0, 0 ], [ 0, 9.652467727661133, 0 ], [ 0, 0, 33.78363800048828 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ogas" } ]
[ -42.88 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7063313722610476, 2.413116931915283, 15.685259819030762 ], [ 1.7063313722610476, 0, 13.272143363952637 ], [ 1.6737909317016602, 2.5886592864990234, 20.5162353515625 ], [ 1.7063313722610476, 0, 18.098377227783203 ], [ 1.7063313722610476, 7.23935079574585, 15.685259819030762 ], [ 1.7063313722610476, 4.826233863830566, 13.272143363952637 ], [ 1.6594445705413818, 7.290413856506348, 20.53240966796875 ], [ 1.7063313722610476, 4.826233863830566, 18.098377227783203 ], [ 5.118994235992432, 2.413116931915283, 15.685259819030762 ], [ 5.118994235992432, 0, 13.272143363952637 ], [ 5.003124237060547, 2.509005069732666, 20.786762237548828 ], [ 5.118994235992432, 0, 18.098377227783203 ], [ 5.118994235992432, 7.23935079574585, 15.685259819030762 ], [ 5.118994235992432, 4.826233863830566, 13.272143363952637 ], [ 5.1534104347229, 7.252229690551758, 20.510452270507812 ], [ 5.118994235992432, 4.826233863830566, 18.098377227783203 ], [ 8.531657218933105, 2.413116931915283, 15.685259819030762 ], [ 8.531657218933105, 0, 13.272143363952637 ], [ 8.532377243041992, 2.448925733566284, 20.534393310546875 ], [ 8.531657218933105, 0, 18.098377227783203 ], [ 8.531657218933105, 7.23935079574585, 15.685259819030762 ], [ 8.531657218933105, 4.826233863830566, 13.272143363952637 ], [ 8.547327995300295, 7.377079486846924, 20.584543228149414 ], [ 8.531657218933105, 4.826233863830566, 18.098377227783203 ], [ 0, 2.413116931915283, 13.272143363952637 ], [ 0, 0, 15.685259819030762 ], [ 0, 2.413116931915283, 18.098377227783203 ], [ 0.05280918255448342, 0.11820566654205322, 20.56685447692871 ], [ 0, 7.23935079574585, 13.272143363952637 ], [ 0, 4.826233863830566, 15.685259819030762 ], [ 0, 7.23935079574585, 18.098377227783203 ], [ -0.09759791940450668, 4.944503307342528, 20.581401824951172 ], [ 3.412662744522095, 2.413116931915283, 13.272143363952637 ], [ 3.412662744522095, 0, 15.685259819030762 ], [ 3.412662744522095, 2.413116931915283, 18.098377227783203 ], [ 3.445123910903931, -0.05236521735787392, 20.546709060668945 ], [ 3.412662744522095, 7.23935079574585, 13.272143363952637 ], [ 3.412662744522095, 4.826233863830566, 15.685259819030762 ], [ 3.412662744522095, 7.23935079574585, 18.098377227783203 ], [ 3.38334059715271, 5.044747352600098, 20.421432495117188 ], [ 6.82532548904419, 2.413116931915283, 13.272143363952637 ], [ 6.82532548904419, 0, 15.685259819030762 ], [ 6.82532548904419, 2.413116931915283, 18.098377227783203 ], [ 6.782810688018799, 0.10351036489009857, 20.469179153442383 ], [ 6.82532548904419, 7.23935079574585, 13.272143363952637 ], [ 6.82532548904419, 4.826233863830566, 15.685259819030762 ], [ 6.82532548904419, 7.23935079574585, 18.098377227783203 ], [ 6.928022861480714, 4.945571422576904, 20.493022918701172 ], [ 3.8145906925201416, 2.938873529434204, 23.503406524658203 ], [ 3.0960633754730225, 2.269886016845703, 22.356090545654297 ], [ 5.250630855560304, 4.2495198249816895, 22.90326499938965 ], [ 3.9769868850708012, 2.2633748054504395, 24.365461349487305 ], [ 3.287787437438965, 3.8490943908691406, 23.834314346313477 ], [ 2.063937187194824, 1.9519693851470945, 22.681976318359375 ], [ 5.1632914543151855, 3.276150941848755, 23.006366729736328 ], [ 3.8642468452453613, 1.1027305126190186, 21.972618103027344 ] ], "chemical_formula_anonymous": "ABC2D12E12", "chemical_formula_descriptive": "Sc24Al24C2H4O2", "chemical_formula_reduced": "Al12CH2OSc12", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "C", "H", "O", "Sc" ], "elements_ratios": [ 0.42857142857142855, 0.03571428571428571, 0.07142857142857142, 0.03571428571428571, 0.42857142857142855 ], "immutable_id": "oc20-583872", "lattice_vectors": [ [ 10.237988471984863, 0, 0 ], [ 0, 9.652467727661133, 0 ], [ 0, 0, 33.78363800048828 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 56, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "C", "C", "H", "H", "H", "H", "O", "O" ], "system_name": "CH2Ostar" } ]
[]
[]
[]
[]
[]
CH2Ogas + star -> CH2Ostar
[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 3.41, 1.36, 21.94 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.676581
[]
[]
[ { "cartesian_site_positions": [ [ 0.97520064, 5.13346476, 17.94422534 ], [ 5.83223896, 1.05615622, 14.66095774 ], [ 3.25445345, 9.21077321, 20.96583991 ], [ 1.51780312, 3.72457416, 24.99978648 ], [ 0.78849502, 0.57476722, 19.1151124 ], [ 2.55219071, 6.28299911, 15.20351671 ], [ 3.06774782, 4.65207567, 22.13672697 ], [ -1.89116872, 8.71082016, 25.52225829 ], [ 3.08000321, 2.8971711, 19.37415014 ], [ -2.2925922, 8.60540298, 15.72420789 ], [ -1.77703511, 6.97447964, 22.65741814 ], [ 3.56287053, 1.27277236, 26.41285903 ], [ 5.81998358, 2.81106079, 17.42353417 ], [ 0.44738814, 8.51929277, 13.77359191 ], [ 0.96294526, 6.88836933, 20.70680217 ], [ 6.39299222, 1.22919178, 24.34336622 ], [ 8.11149174, 5.13346476, 17.6825723 ], [ 12.96853006, 1.05615622, 14.3993047 ], [ 10.39074454, 9.21077321, 20.70418687 ], [ 8.65408662, 3.72456927, 24.7381345 ], [ 7.92478611, 0.57476722, 18.85345936 ], [ 9.6884818, 6.28299911, 14.94186367 ], [ 10.20403892, 4.65207567, 21.87507393 ], [ 5.24512387, 8.7108231, 25.26059883 ], [ 10.2162943, 2.8971711, 19.1124971 ], [ 4.8436989, 8.60540298, 15.46255485 ], [ 5.35925598, 6.97447964, 22.3957651 ], [ 10.69916117, 1.27277109, 26.15120078 ], [ 12.95627467, 2.81106079, 17.16188113 ], [ 7.58367924, 8.51929277, 13.51193887 ], [ 8.09923635, 6.88836933, 20.44514913 ], [ 13.52928043, 1.22919637, 24.08171991 ], [ 1.23484386, 9.0938039, 17.52573374 ], [ -1.04440892, 5.01649536, 14.50411919 ], [ -0.52885183, 3.38557202, 21.43732903 ], [ 1.77253738, 7.48051548, 24.29283283 ], [ 2.80810461, 0.69173653, 22.55521857 ], [ 4.5718003, 6.39996841, 18.64362328 ], [ 5.12036184, 4.61213344, 25.40748697 ], [ 2.29254749, 2.32265996, 15.62200831 ], [ 8.37113495, 9.0938039, 17.2640807 ], [ 6.09188218, 5.01649536, 14.24246615 ], [ 6.60743926, 3.38557202, 21.17567599 ], [ 8.90882923, 7.48051489, 24.03117939 ], [ 9.9443957, 0.69173653, 22.29356553 ], [ 11.70809139, 6.39996841, 18.38197024 ], [ 12.2566528, 4.61213344, 25.14583393 ], [ 9.42883859, 2.32265996, 15.36035527 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Hg32K16", "chemical_formula_reduced": "Hg2K", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "K" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-380113", "lattice_vectors": [ [ 14.27258219, 0, -0.52330608 ], [ -3.09334263, 9.78554043, -0.62832769 ], [ 0, 0, 40.97093304 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K" ], "system_name": "star" } ]
[ -20.15116223 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.322305679321288, 2.365455150604248, 25.760086059570312 ], [ 7.261242389678953, 3.8077981472015376, 26.235815048217777 ], [ 7.455687046051025, 5.5948615074157715, 24.660793304443363 ], [ 6.410620212554932, 1.866816759109497, 26.015213012695312 ], [ 7.131204128265381, 4.023065567016602, 27.27583885192871 ], [ 8.413424491882322, 1.7064181566238406, 26.385808944702152 ], [ 7.376770019531249, 4.86956787109375, 25.30002784729004 ] ], "chemical_formula_anonymous": "A2B2C3", "chemical_formula_descriptive": "C2H3O2", "chemical_formula_reduced": "C2H3O2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ], "immutable_id": "oc20-40", "lattice_vectors": [ [ 14.272582054138184, 0, -0.5233060717582703 ], [ -3.0933425426483154, 9.785540580749512, -0.6283276677131653 ], [ 0, 0, 40.97093200683594 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2gas" } ]
[ -39.403 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.9752006530761719, 5.133464813232422, 17.944225311279297 ], [ 5.832239151000976, 1.0561561584472656, 14.660957336425783 ], [ 3.2544534206390376, 9.210773468017578, 20.965839385986328 ], [ 1.1803225278854368, 3.5817179679870605, 25.048421859741214 ], [ 0.7884950041770935, 0.5747672319412231, 19.1151123046875 ], [ 2.5521907806396475, 6.282999038696289, 15.203516960144043 ], [ 3.0677478313446045, 4.65207576751709, 22.13672637939453 ], [ -2.0441973209381104, 8.458565711975098, 25.612668991088867 ], [ 3.080003261566161, 2.897171020507813, 19.37414932250977 ], [ -2.292592287063599, 8.605402946472168, 15.724207878112795 ], [ -1.7770351171493532, 6.974479675292969, 22.65741729736328 ], [ 3.386534452438354, 1.2557045221328735, 26.626796722412113 ], [ 5.819983482360839, 2.811060905456543, 17.423534393310547 ], [ 0.4473881423473352, 8.519292831420898, 13.77359199523926 ], [ 0.9629452824592587, 6.888369560241699, 20.706802368164066 ], [ 6.292573928833007, 1.01059091091156, 24.538726806640625 ], [ 8.11149215698242, 5.133464813232422, 17.682571411132816 ], [ 12.968529701232908, 1.0561561584472656, 14.399304389953613 ], [ 10.390744209289549, 9.210773468017578, 20.70418739318848 ], [ 8.611489295959473, 3.279796600341797, 24.334272384643555 ], [ 7.924786090850829, 0.5747672319412231, 18.85346031188965 ], [ 9.68848133087158, 6.282999038696289, 14.941864013671877 ], [ 10.204038619995115, 4.65207576751709, 21.875074386596683 ], [ 3.8504889011383048, 8.337845802307129, 27.538038253784183 ], [ 10.21629428863525, 2.897171020507813, 19.112497329711914 ], [ 4.8436989784240705, 8.605402946472168, 15.462554931640625 ], [ 5.359255790710448, 6.974479675292969, 22.39576530456543 ], [ 11.094970703124998, 0.1442662626504898, 28.49611282348633 ], [ 12.956274986267088, 2.811060905456543, 17.161880493164062 ], [ 7.58367919921875, 8.519292831420898, 13.511939048767092 ], [ 8.099236488342283, 6.888369560241699, 20.445148468017578 ], [ 13.314221382141113, 0.8979509472846985, 24.196409225463867 ], [ 1.2348438501358026, 9.093804359436035, 17.525733947753906 ], [ -1.0444089174270632, 5.016495227813721, 14.50411891937256 ], [ -0.5288518071174622, 3.3855719566345215, 21.437328338623047 ], [ 1.593271613121032, 7.302219867706299, 24.35464859008789 ], [ 2.808104515075683, 0.6917365193367004, 22.555217742919922 ], [ 4.571800231933593, 6.39996862411499, 18.643623352050785 ], [ 5.488319873809814, 4.62775182723999, 25.919063568115234 ], [ 2.292547464370727, 2.322659969329834, 15.622008323669434 ], [ 8.371134757995605, 9.093804359436035, 17.264080047607422 ], [ 6.091882228851318, 5.016495227813721, 14.242465972900392 ], [ 6.607439041137695, 3.3855719566345215, 21.175676345825195 ], [ 8.488369941711426, 7.0032873153686515, 24.352222442626957 ], [ 9.944396018981932, 0.6917365193367004, 22.293565750122074 ], [ 11.708091735839844, 6.39996862411499, 18.381969451904297 ], [ 11.601564407348631, 3.503920316696167, 26.36517906188965 ], [ 9.428838729858397, 2.322659969329834, 15.360355377197266 ], [ 8.819182395935057, 4.493305206298828, 27.84289932250977 ], [ 8.59718608856201, 5.729219436645508, 27.165544509887695 ], [ 7.010359287261963, 4.607176780700684, 23.71612930297852 ], [ 7.900897979736327, 3.8953819274902344, 28.078655242919922 ], [ 9.512147903442381, 6.365699291229248, 27.055936813354492 ], [ 9.969969749450684, 4.059393882751465, 28.23836135864258 ], [ 7.445127010345459, 6.195972919464111, 26.751426696777344 ] ], "chemical_formula_anonymous": "A2B2C3D16E32", "chemical_formula_descriptive": "Hg32K16C2H3O2", "chemical_formula_reduced": "C2H3Hg32K16O2", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Hg", "K", "O" ], "elements_ratios": [ 0.03636363636363636, 0.05454545454545454, 0.5818181818181818, 0.2909090909090909, 0.03636363636363636 ], "immutable_id": "oc20-1670214", "lattice_vectors": [ [ 14.272582054138184, 0, -0.5233060717582703 ], [ -3.0933425426483154, 9.785540580749512, -0.6283276677131653 ], [ 0, 0, 40.97093200683594 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 55, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2star" } ]
[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 1, 1, 2 ]
{ "shift": 0, "sites_coords": [ [ 7.32, 2.37, 25.76 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.937739
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.87449312210083, 2.1308395862579346, 19.4333438873291 ], [ 2.9665791988372807, 2.7391834259033203, 20.82324981689453 ], [ 3.0009629726409917, 1.9575177431106567, 21.553125381469727 ], [ 2.109814405441284, 3.35519003868103, 21.000423431396484 ], [ 3.853780269622803, 3.3330593109130855, 20.89456558227539 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "C2H3", "chemical_formula_reduced": "C2H3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.4, 0.6 ], "immutable_id": "oc20-33", "lattice_vectors": [ [ 9.705643653869629, 0, -0.643033504486084 ], [ -2.8443708419799805, 13.268320083618164, -0.43963125348091125 ], [ 0, 0, 31.075761795043945 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H" ], "system_name": "C2H3gas" } ]
[ -24.994999999999997 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.1859319210052495, 2.0302984714508057, 17.905004501342773 ], [ 3.514847040176392, 5.707576751708984, 16.25973892211914 ], [ 2.495960235595703, 5.004884719848632, 19.052518844604492 ], [ 0.011430068872869108, 1.5584081411361694, 15.718243598937987 ], [ 4.166816234588623, 0.47615900635719294, 18.338642120361328 ], [ 1.1922724246978764, 4.42186689376831, 16.951162338256836 ], [ 1.0364749431610107, 0.02115381509065628, 13.7335205078125 ], [ 3.2279255390167236, 3.8121025562286373, 11.929079055786133 ], [ 2.275660991668701, 2.8643653392791744, 14.99662971496582 ], [ 3.155145168304444, 6.297093868255615, 10.846252441406252 ], [ 2.2028806209564213, 5.349356651306152, 13.913802146911621 ], [ 0.9636945724487306, 2.5061452388763428, 12.650693893432617 ], [ -0.04174505174159986, 8.596868515014648, 17.778005599975586 ], [ 2.092661619186402, 12.341736793518066, 16.0399227142334 ], [ 1.1115763187408447, 11.392518997192383, 18.879629135131836 ], [ -1.4107552766799922, 8.192567825317383, 15.498428344726562 ], [ 2.483191013336182, 7.316272258758544, 18.131742477416992 ], [ -0.21976284682750633, 11.074666023254393, 16.778696060180664 ], [ -0.38571038842201205, 6.655313968658446, 13.513705253601074 ], [ 1.805740118026733, 10.44626235961914, 11.709263801574707 ], [ 0.8534756302833559, 9.498525619506836, 14.77681350708008 ], [ 1.7329597473144536, 12.931253433227539, 10.626436233520508 ], [ 0.7806951999664312, 11.983516693115233, 13.693986892700195 ], [ -0.4584908485412597, 9.140305519104004, 12.430877685546875 ], [ 6.255789279937745, 1.8859003782272339, 17.685415267944336 ], [ 8.367669105529787, 5.707576751708984, 15.938221931457518 ], [ 7.324529170989989, 4.886801242828369, 18.761028289794922 ], [ 4.8642520904541025, 1.5584081411361694, 15.396727561950685 ], [ 8.763639450073242, 0.6693217158317566, 18.013437271118164 ], [ 5.986132621765137, 4.363498210906982, 16.690401077270508 ], [ 5.889297008514404, 0.02115381509065628, 13.412004470825195 ], [ 8.080747604370117, 3.8121025562286373, 11.607563018798828 ], [ 7.128482818603516, 2.8643653392791744, 14.6751127243042 ], [ 8.00796699523926, 6.297093868255615, 10.524735450744629 ], [ 7.055702686309814, 5.349356651306152, 13.592286109924316 ], [ 5.816516399383545, 2.5061452388763428, 12.329176902770996 ], [ 4.797023296356202, 8.5861234664917, 17.445667266845703 ], [ 6.945483684539795, 12.341736793518066, 15.71840572357178 ], [ 6.0810799598693865, 11.606780052185059, 18.463134765625 ], [ 3.4420666694641118, 8.192567825317383, 15.17691135406494 ], [ 7.333031654357911, 7.260131359100341, 17.81696128845215 ], [ 4.680134296417237, 10.998501777648926, 16.402130126953125 ], [ 4.467111587524415, 6.655313968658446, 13.192188262939453 ], [ 6.658562183380127, 10.44626235961914, 11.387746810913086 ], [ 5.706297397613526, 9.498525619506836, 14.455297470092773 ], [ 6.585781574249268, 12.931253433227539, 10.304920196533203 ], [ 5.633517265319825, 11.983516693115233, 13.372469902038574 ], [ 4.394330978393556, 9.140305519104004, 12.109360694885254 ], [ 2.4742312431335445, 0.31591233611106867, 16.09889793395996 ], [ 0.0631432235240936, 6.156320571899414, 18.94352912902832 ], [ 3.683406114578247, 3.083261489868164, 17.583765029907227 ], [ 0.7651242613792422, 5.054597854614258, 11.548423767089844 ], [ -0.18714021146297444, 4.106861114501953, 14.615974426269531 ], [ 3.4264957904815674, 1.263649582862854, 13.031349182128906 ], [ 1.0520458221435551, 6.950072288513184, 15.879083633422852 ], [ -1.2141208648681636, 12.95802593231201, 18.839017868041992 ], [ 2.3132636547088627, 9.807076454162598, 17.145572662353516 ], [ -0.6570611000061033, 11.68875789642334, 11.328608512878418 ], [ -1.6093256473541255, 10.741021156311035, 14.396159172058105 ], [ 2.004310369491577, 7.8978095054626465, 12.811532974243164 ], [ 7.32705307006836, 0.31591233611106867, 15.777381896972656 ], [ 4.945334434509277, 6.165445804595947, 18.62976837158203 ], [ 8.511390686035158, 3.2049250602722164, 17.039934158325195 ], [ 5.617946147918702, 5.054597854614258, 11.226907730102539 ], [ 4.665681838989259, 4.106861114501953, 14.29445743560791 ], [ 8.279317855834963, 1.263649582862854, 12.709832191467285 ], [ 5.90486764907837, 6.950072288513184, 15.55756664276123 ], [ 3.6364400386810303, 12.615349769592285, 18.395858764648438 ], [ 7.186509132385255, 9.787816047668457, 16.857622146606445 ], [ 4.195760726928712, 11.68875789642334, 11.007091522216797 ], [ 3.243496417999267, 10.741021156311035, 14.074642181396484 ], [ 6.857132434844971, 7.8978095054626465, 12.490015983581543 ], [ 2.766405820846558, 1.6465659141540525, 19.103473663330078 ], [ 2.5601465702056885, 1.6999497413635254, 20.620433807373047 ], [ 2.0698235034942627, 0.7783471345901489, 21.10956382751465 ], [ 1.8998587131500246, 2.526615858078003, 20.938343048095703 ], [ 3.514338970184326, 1.7768735885620117, 21.17133903503418 ] ], "chemical_formula_anonymous": "A2B3C24D48", "chemical_formula_descriptive": "Cu48Sc24C2H3", "chemical_formula_reduced": "C2Cu48H3Sc24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cu", "H", "Sc" ], "elements_ratios": [ 0.025974025974025976, 0.6233766233766234, 0.03896103896103896, 0.3116883116883117 ], "immutable_id": "oc20-582707", "lattice_vectors": [ [ 9.705643653869629, 0, -0.643033504486084 ], [ -2.8443708419799805, 13.268320083618164, -0.43963125348091125 ], [ 0, 0, 31.075761795043945 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 77, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "C", "C", "H", "H", "H" ], "system_name": "C2H3star" } ]
[]
[]
[]
[]
[]
C2H3gas + star -> C2H3star
[ 2, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 2.87, 2.13, 19.43 ] ], "top": true }
oc20-is2re_all_val_id_data
4.860754
[]
[]
[ { "cartesian_site_positions": [ [ 7.89970556, 13.57602583, 10.1194904 ], [ 10.86209512, 13.57602583, 11.82982691 ], [ 4.93731601, 13.57602583, 11.82982702 ], [ 0.98746321, 4.52534194, 11.82982698 ], [ 3.94985277, 4.52534194, 13.54016349 ], [ 6.91224232, 4.52534194, 11.82982688 ], [ 7.89970556, 13.57602583, 13.54016322 ], [ 10.86209512, 13.57602583, 15.25049972 ], [ 4.93731601, 13.57602583, 15.25049983 ], [ 0.98746321, 4.52534194, 15.25049979 ], [ 3.94985277, 4.52534194, 16.9608363 ], [ 6.91224232, 4.52534194, 15.25049969 ], [ 7.90327625, 13.58725483, 16.94437349 ], [ 10.85033381, 13.6137708, 18.65286679 ], [ 4.7546569, 13.646043, 18.33514089 ], [ 1.22807614, 4.55841984, 18.42326669 ], [ 4.01707256, 4.56251582, 19.92892955 ], [ 6.88134033, 4.52968428, 18.65917719 ], [ 0, 0, 13.5401632 ], [ 2.96238955, 0, 11.82982689 ], [ 5.9247792, 0, 13.54016342 ], [ 8.88716872, 9.05068388, 11.82982689 ], [ 2.96238961, 9.05068388, 11.829827 ], [ 5.92477917, 9.05068388, 13.5401632 ], [ 0, 0, 16.96083632 ], [ 2.96238955, 0, 15.25049971 ], [ 5.9247792, 0, 16.96083623 ], [ 8.88716872, 9.05068388, 15.25049971 ], [ 2.96238961, 9.05068388, 15.25049981 ], [ 5.92477917, 9.05068388, 16.96083632 ], [ 0.00968728, -0.14481981, 20.23893078 ], [ 2.97359091, -0.06111891, 18.71424595 ], [ 5.93239888, -0.09793528, 20.4169469 ], [ 8.90396455, 9.31853978, 18.71432593 ], [ 2.95803105, 9.27225748, 18.68699771 ], [ 5.873944, 8.85000615, 20.23247163 ], [ 8.88716872, 2.9670924, 11.82982683 ], [ 2.96238961, 2.9670924, 11.82982693 ], [ 5.92477917, 2.9670924, 13.54016344 ], [ 8.88716878, 12.01777628, 11.82982693 ], [ 2.96238958, 12.01777628, 11.82982702 ], [ 5.92477913, 12.01777628, 10.11949041 ], [ 8.88716875, 6.08359149, 11.82982688 ], [ 2.96238955, 6.08359149, 11.82982696 ], [ 5.9247792, 6.08359149, 13.54016349 ], [ 8.88716872, 15.13427537, 11.82982696 ], [ 2.96238961, 15.13427537, 11.82982707 ], [ 5.92477916, 15.13427537, 10.11949046 ], [ 8.88716872, 2.9670924, 15.25049964 ], [ 2.96238961, 2.9670924, 15.25049974 ], [ 5.92477917, 2.9670924, 16.96083625 ], [ 8.88716878, 12.01777628, 15.25049974 ], [ 2.96238958, 12.01777628, 15.25049983 ], [ 5.92477913, 12.01777628, 13.54016322 ], [ 8.88716875, 6.08359149, 15.25049969 ], [ 2.96238955, 6.08359149, 15.25049978 ], [ 5.9247792, 6.08359149, 16.9608363 ], [ 8.88716872, 15.13427537, 15.25049978 ], [ 2.96238961, 15.13427537, 15.25049988 ], [ 5.92477916, 15.13427537, 13.54016327 ], [ 8.88716872, 2.9670924, 18.67117276 ], [ 2.91584742, 2.83638405, 18.62095949 ], [ 5.86028605, 3.04152866, 20.41243283 ], [ 8.83528492, 12.12156916, 18.7599772 ], [ 2.96924428, 12.10717894, 18.73541631 ], [ 5.92477913, 12.01777628, 16.96083634 ], [ 8.84696521, 6.11126957, 18.67276215 ], [ 2.93268016, 6.27524515, 18.57409919 ], [ 5.86521475, 6.1470357, 20.40501503 ], [ 8.88477691, 15.13722192, 18.67222672 ], [ 2.9553872, 15.25812548, 18.65015719 ], [ 5.98681939, 15.19070965, 16.90526285 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Nb18Pb18S36", "chemical_formula_reduced": "NbPbS2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Nb", "Pb", "S" ], "elements_ratios": [ 0.25, 0.25, 0.5 ], "immutable_id": "oc20-1981877", "lattice_vectors": [ [ 8.88716875, 0, 1.71033642 ], [ 2.96238958, 18.10136777, -1.71033642 ], [ 0, 0, 30.78605561 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ], "system_name": "star" } ]
[ -409.81251385 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.89955997467041, 5.443661212921143, 22.51948738098144 ], [ 9.612751007080078, 7.673175334930419, 22.1304817199707 ], [ 8.344507217407227, 7.806217193603516, 20.316915512084957 ], [ 7.245935916900636, 6.264663696289062, 20.810661315917965 ], [ 8.524520874023438, 6.448609352111816, 20.35427856445312 ], [ 9.018070220947266, 6.5226850509643555, 21.683685302734375 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "O4N2", "chemical_formula_reduced": "NO2", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-67", "lattice_vectors": [ [ 8.887168884277344, 0, 1.710336446762085 ], [ 2.9623894691467285, 18.101367950439453, -1.710336446762085 ], [ 0, 0, 30.786056518554688 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "O", "O", "O", "N", "N" ], "system_name": "NO2gas" } ]
[ -44.982 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 7.899705410003662, 13.57602596282959, 10.11949062347412 ], [ 10.86209487915039, 13.57602596282959, 11.829827308654783 ], [ 4.937315940856934, 13.57602596282959, 11.829827308654783 ], [ 0.9874632358551025, 4.525341987609863, 11.829827308654783 ], [ 3.949852705001831, 4.525341987609863, 13.540163040161131 ], [ 6.912242412567139, 4.525341987609863, 11.829827308654783 ], [ 7.899705410003662, 13.57602596282959, 13.540163040161133 ], [ 10.86209487915039, 13.57602596282959, 15.250499725341797 ], [ 4.937315940856934, 13.57602596282959, 15.250499725341795 ], [ 0.9874632358551025, 4.525341987609863, 15.250499725341797 ], [ 3.949852705001831, 4.525341987609863, 16.96083641052246 ], [ 6.912242412567139, 4.525341987609863, 15.250499725341797 ], [ 7.901298999786378, 13.585319519042969, 16.942127227783203 ], [ 10.852895736694336, 13.607990264892578, 18.653131484985348 ], [ 4.723420143127441, 13.64003849029541, 18.32613372802734 ], [ 1.092932105064392, 4.561489105224609, 18.777282714843746 ], [ 3.898571491241455, 4.433590888977051, 20.056173324584957 ], [ 6.874936103820802, 4.5115156173706055, 18.649995803833004 ], [ 0, 0, 13.540163040161131 ], [ 2.9623894691467285, 0, 11.829827308654783 ], [ 5.924779415130615, 0, 13.540163040161131 ], [ 8.887168884277344, 9.050683975219727, 11.829827308654783 ], [ 2.9623897075653076, 9.050683975219727, 11.829827308654783 ], [ 5.924778938293457, 9.050683975219727, 13.540163040161131 ], [ 0, 0, 16.960836410522457 ], [ 2.9623894691467285, 0, 15.250499725341795 ], [ 5.924779415130615, 0, 16.960836410522457 ], [ 8.887168884277344, 9.050683975219727, 15.250499725341797 ], [ 2.9623897075653076, 9.050683975219727, 15.250499725341795 ], [ 5.924778938293457, 9.050683975219727, 16.960836410522457 ], [ 2.971231460571289, 17.98198127746582, 18.542505264282227 ], [ 5.9273858070373535, 18.0609130859375, 17.01627731323242 ], [ 8.890579223632812, 17.988245010375977, 18.712329864501953 ], [ 8.921509742736816, 9.311776161193848, 18.677583694458004 ], [ 2.915243625640869, 9.217942237854004, 18.560058593749996 ], [ 6.824270725250245, 8.332564353942871, 21.09246444702148 ], [ 8.887168884277344, 2.967092514038086, 11.829826354980467 ], [ 2.962389707565307, 2.967092514038086, 11.829827308654783 ], [ 5.924778938293457, 2.967092514038086, 13.540163040161131 ], [ 8.887168884277344, 12.017776489257812, 11.829827308654783 ], [ 2.9623894691467285, 12.017776489257812, 11.829827308654783 ], [ 5.924778938293457, 12.017776489257812, 10.11949062347412 ], [ 8.887168884277344, 6.083591461181641, 11.829827308654785 ], [ 2.9623894691467285, 6.083591461181641, 11.829827308654783 ], [ 5.924779415130615, 6.083591461181641, 13.540163040161131 ], [ 8.887168884277344, 15.134275436401365, 11.829827308654783 ], [ 2.962389707565307, 15.134275436401365, 11.829827308654783 ], [ 5.924778938293457, 15.134275436401365, 10.11949062347412 ], [ 8.887168884277344, 2.967092514038086, 15.250499725341797 ], [ 2.962389707565307, 2.967092514038086, 15.250499725341795 ], [ 5.924778938293457, 2.967092514038086, 16.96083641052246 ], [ 8.887168884277344, 12.017776489257812, 15.250499725341795 ], [ 2.9623894691467285, 12.017776489257812, 15.250499725341795 ], [ 5.924778938293457, 12.017776489257812, 13.540163040161131 ], [ 8.887168884277344, 6.083591461181641, 15.250499725341795 ], [ 2.9623894691467285, 6.083591461181641, 15.250499725341795 ], [ 5.924779415130615, 6.083591461181641, 16.96083641052246 ], [ 8.887168884277344, 15.134275436401365, 15.250499725341797 ], [ 2.962389707565307, 15.134275436401365, 15.250499725341797 ], [ 5.924778938293457, 15.134275436401365, 13.540163040161131 ], [ 8.887168884277344, 2.967092514038086, 18.671173095703125 ], [ 2.9167406558990474, 2.8453495502471924, 18.45869636535644 ], [ 5.793262958526611, 2.956073522567749, 20.36540031433105 ], [ 8.845404624938965, 12.10602283477783, 18.742740631103512 ], [ 2.9562966823577885, 12.065309524536133, 18.703502655029293 ], [ 5.924778938293457, 12.017776489257812, 16.96083641052246 ], [ 8.880867004394531, 6.0488810539245605, 18.70156097412109 ], [ 2.9185166358947754, 6.157768726348877, 18.52527046203613 ], [ 5.694739818572998, 6.135609149932861, 20.25001525878906 ], [ 8.877456665039062, 15.118401527404785, 18.67881965637207 ], [ 2.9506146907806396, 15.264801025390625, 18.65054702758789 ], [ 5.981906414031982, 15.192728996276855, 16.91187477111816 ], [ 2.143017292022705, 4.241868019104004, 20.707942962646484 ], [ 9.689560890197754, 6.8340535163879395, 24.31403160095215 ], [ 8.668259620666504, 7.211965084075927, 21.824501037597653 ], [ 8.220246315002441, 4.914382457733154, 21.617273330688473 ], [ 9.082001686096191, 5.943073749542236, 21.945035934448242 ], [ 9.427160263061522, 5.763962745666504, 23.90682792663574 ] ], "chemical_formula_anonymous": "AB2C9D9E18", "chemical_formula_descriptive": "Nb18Pb18S36O4N2", "chemical_formula_reduced": "NNb9O2Pb9S18", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Nb", "O", "Pb", "S" ], "elements_ratios": [ 0.02564102564102564, 0.23076923076923078, 0.05128205128205128, 0.23076923076923078, 0.46153846153846156 ], "immutable_id": "oc20-2103324", "lattice_vectors": [ [ 8.887168884277344, 0, 1.710336446762085 ], [ 2.9623894691467285, 18.101367950439453, -1.710336446762085 ], [ 0, 0, 30.786056518554688 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "N", "N" ], "system_name": "NO2star" } ]
[]
[]
[]
[]
[]
NO2gas + star -> NO2star
[ 2, 1, 2 ]
{ "shift": 0.028, "sites_coords": [ [ 8.52, 6.45, 20.35 ] ], "top": true }
oc20-is2re_all_val_id_data
2.524348
[]
[]
[ { "cartesian_site_positions": [ [ 0.48590307, 5.04429751, 10.66385162 ], [ 0.48590307, 21.84640406, 10.66385157 ], [ 4.12124875, 3.35675576, 12.86258362 ], [ 4.12124875, 20.15886231, 8.46511913 ], [ 5.29521297, 7.86406366, 10.66385135 ], [ 5.29521297, 24.66617021, 10.66385162 ], [ 1.65986728, 0.53698961, 12.86258357 ], [ 1.65986728, 17.33909616, 12.86258384 ], [ 0.48590307, 13.44535079, 12.86258366 ], [ 0.48590307, 30.24745734, 8.46511918 ], [ 4.12124875, 11.75780904, 10.66385153 ], [ 4.12124875, 28.55991559, 10.66385149 ], [ 5.29521297, 16.26511694, 12.86258371 ], [ 5.29521297, 33.06722349, 8.46511922 ], [ 1.65986728, 8.93804289, 10.66385149 ], [ 1.65986728, 25.74014944, 10.66385144 ], [ 0.57715606, 4.97362684, 15.21590092 ], [ 0.67481453, 21.8252986, 14.80105309 ], [ 4.27846262, 3.27085936, 17.19683209 ], [ 4.16802504, 20.10600961, 12.78641553 ], [ 5.29521297, 7.86406366, 15.0613161 ], [ 5.31948966, 24.86292322, 14.94213303 ], [ 1.65986728, 0.53698961, 17.26004832 ], [ 1.74204544, 17.25166707, 17.04135533 ], [ 0.70709931, 13.39587262, 16.95980972 ], [ 0.59508704, 30.07793685, 13.1409783 ], [ 4.22502348, 11.78056984, 15.1206032 ], [ 4.33958151, 28.60523087, 14.74208111 ], [ 5.25430108, 16.32674001, 16.99110208 ], [ 5.29521297, 33.06722349, 12.86258366 ], [ 1.65986728, 8.93804289, 15.06131593 ], [ 1.68983213, 25.57014203, 14.93636826 ], [ 7.75659444, 5.04429751, 10.66385162 ], [ 7.75659444, 21.84640406, 10.66385157 ], [ 11.39194012, 3.35675576, 12.86258362 ], [ 11.39194012, 20.15886231, 8.46511913 ], [ 12.56590434, 7.86406366, 10.66385135 ], [ 12.56590434, 24.66617021, 10.66385162 ], [ 8.93055865, 0.53698961, 12.86258357 ], [ 8.93055865, 17.33909616, 12.86258384 ], [ 7.75659444, 13.44535079, 12.86258366 ], [ 7.75659444, 30.24745734, 8.46511918 ], [ 11.39194012, 11.75780904, 10.66385153 ], [ 11.39194012, 28.55991559, 10.66385149 ], [ 12.56590434, 16.26511694, 12.86258371 ], [ 12.56590434, 33.06722349, 8.46511922 ], [ 8.93055865, 8.93804289, 10.66385149 ], [ 8.93055865, 25.74014944, 10.66385144 ], [ 7.84779334, 4.97364633, 15.21595716 ], [ 7.94566324, 21.82502775, 14.80118642 ], [ 11.54917028, 3.27087549, 17.19683306 ], [ 11.43870405, 20.10600423, 12.78656183 ], [ 12.56590434, 7.86406366, 15.0613161 ], [ 12.5901473, 24.86297866, 14.94217102 ], [ 8.93055865, 0.53698961, 17.26004832 ], [ 9.0125277, 17.25261673, 17.04055385 ], [ 7.97787604, 13.39621034, 16.95963039 ], [ 7.86575791, 30.07790056, 13.14096858 ], [ 11.49559052, 11.77977544, 15.11926286 ], [ 11.61029803, 28.60523322, 14.74205033 ], [ 12.52557411, 16.32774377, 16.99100151 ], [ 12.56590434, 33.06722349, 12.86258366 ], [ 8.93055865, 8.93804289, 15.06131593 ], [ 8.96047755, 25.57005835, 14.93646479 ], [ 6.49480158, 1.66767259, 15.06131602 ], [ 6.49480158, 18.46977914, 10.66385153 ], [ 2.85945589, 6.73338069, 12.86258366 ], [ 2.85945589, 23.53548724, 8.46511918 ], [ 6.49480158, 10.06872586, 12.86258362 ], [ 6.49480158, 26.87083241, 8.46511913 ], [ 2.85945589, 15.13443396, 10.66385157 ], [ 2.85945589, 31.93654051, 10.66385153 ], [ 6.43373984, 1.33188887, 19.41871991 ], [ 6.49480158, 18.46977914, 15.06131597 ], [ 2.79064287, 7.08738528, 17.23254992 ], [ 2.85945589, 23.53548724, 12.86258362 ], [ 6.4185534, 9.74781739, 17.25417806 ], [ 6.49480158, 26.87083241, 12.86258357 ], [ 2.85945589, 15.13443396, 15.06131602 ], [ 2.76655376, 32.3045342, 15.06636756 ], [ 13.76549295, 1.66767259, 15.06131602 ], [ 13.76549295, 18.46977914, 10.66385153 ], [ 10.13014726, 6.73338069, 12.86258366 ], [ 10.13014726, 23.53548724, 8.46511918 ], [ 13.76549295, 10.06872586, 12.86258362 ], [ 13.76549295, 26.87083241, 8.46511913 ], [ 10.13014726, 15.13443396, 10.66385157 ], [ 10.13014726, 31.93654051, 10.66385153 ], [ 13.70444008, 1.331905, 19.41870456 ], [ 13.76549295, 18.46977914, 15.06131597 ], [ 10.06131955, 7.08743031, 17.2325311 ], [ 10.13014726, 23.53548724, 12.86258362 ], [ 13.68919853, 9.74772027, 17.25418861 ], [ 13.76549295, 26.87083241, 12.86258357 ], [ 10.13014726, 15.13443396, 15.06131602 ], [ 10.03727116, 32.30453622, 15.06635775 ], [ 3.74062588, 1.08685266, 15.0613161 ], [ 3.74062588, 17.88895921, 10.66385131 ], [ 0.10528019, 7.31420061, 12.86258388 ], [ 0.10528019, 24.11630716, 8.46511909 ], [ 3.64667793, 5.35844179, 10.66385131 ], [ 3.64667793, 22.16054834, 10.66385157 ], [ 0.01133224, 3.04261148, 12.86258362 ], [ 0.01133224, 19.84471803, 8.46511913 ], [ 3.74062588, 9.48790594, 12.86258371 ], [ 3.74062588, 26.29001249, 8.46511922 ], [ 0.10528019, 15.71525389, 10.66385149 ], [ 0.10528019, 32.51736044, 10.66385144 ], [ 3.64667793, 13.75949507, 12.86258366 ], [ 3.64667793, 30.56160162, 8.46511918 ], [ 0.01133224, 11.44366476, 10.66385153 ], [ 0.01133224, 28.24577131, 10.66385149 ], [ 3.74747487, 1.21969482, 19.32033139 ], [ 3.74062588, 17.88895921, 15.06131606 ], [ 0.1145272, 7.24145219, 17.164847 ], [ 0.10528019, 24.11630716, 12.86258384 ], [ 3.64667793, 5.35844179, 15.06131606 ], [ 3.26635781, 22.88902518, 15.48330507 ], [ -0.01796661, 2.96622406, 17.32942343 ], [ 0.01133224, 19.84471803, 12.86258388 ], [ 3.7404428, 9.65383313, 17.14163331 ], [ 3.74062588, 26.29001249, 12.86258366 ], [ 0.10528019, 15.71525389, 15.06131593 ], [ 0.09212984, 32.36219534, 14.96533599 ], [ 3.17928968, 14.56599282, 17.72799967 ], [ 3.64667793, 30.56160162, 12.86258362 ], [ 0.01133224, 11.44366476, 15.06131597 ], [ -0.27600766, 27.68131495, 15.37645349 ], [ 11.01131725, 1.08685266, 15.0613161 ], [ 11.01131725, 17.88895921, 10.66385131 ], [ 7.37597156, 7.31420061, 12.86258388 ], [ 7.37597156, 24.11630716, 8.46511909 ], [ 10.9173693, 5.35844179, 10.66385131 ], [ 10.9173693, 22.16054834, 10.66385157 ], [ 7.28202361, 3.04261148, 12.86258362 ], [ 7.28202361, 19.84471803, 8.46511913 ], [ 11.01131725, 9.48790594, 12.86258371 ], [ 11.01131725, 26.29001249, 8.46511922 ], [ 7.37597156, 15.71525389, 10.66385149 ], [ 7.37597156, 32.51736044, 10.66385144 ], [ 10.9173693, 13.75949507, 12.86258366 ], [ 10.9173693, 30.56160162, 8.46511918 ], [ 7.28202361, 11.44366476, 10.66385153 ], [ 7.28202361, 28.24577131, 10.66385149 ], [ 11.01815213, 1.2196844, 19.32033029 ], [ 11.01131725, 17.88895921, 15.06131606 ], [ 7.3852622, 7.24135441, 17.16483886 ], [ 7.37597156, 24.11630716, 12.86258384 ], [ 10.9173693, 5.35844179, 15.06131606 ], [ 10.53727791, 22.88905778, 15.48332666 ], [ 7.25271517, 2.96621062, 17.32944304 ], [ 7.28202361, 19.84471803, 12.86258388 ], [ 11.01127682, 9.6538758, 17.14159202 ], [ 11.01131725, 26.29001249, 12.86258366 ], [ 7.37597156, 15.71525389, 15.06131593 ], [ 7.36283531, 32.36218693, 14.96532477 ], [ 10.450604, 14.56560402, 17.7278871 ], [ 10.9173693, 30.56160162, 12.86258362 ], [ 7.28202361, 11.44366476, 15.06131597 ], [ 6.99467513, 27.68131059, 15.37646576 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "As64Ca64Cd32", "chemical_formula_reduced": "As2Ca2Cd", "dimension_types": [ 1, 0, 1 ], "elements": [ "As", "Ca", "Cd" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-510892", "lattice_vectors": [ [ 14.54138274, 0, 0 ], [ 0, 33.6042131, -4.39746453 ], [ 0, 0, 30.78225171 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 160, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As" ], "system_name": "star" } ]
[ -489.81795676 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.5068366527557373, 9.09697437286377, 17.27004814147949 ], [ 1.5068366527557373, 7.867218017578125, 17.980049133300778 ], [ 1.5068366527557373, 9.98031997680664, 17.780048370361325 ], [ 1.5068366527557373, 6.983872413635254, 18.49004745483398 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "N2H2", "chemical_formula_reduced": "HN", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-63", "lattice_vectors": [ [ 14.541382789611816, 0, 0 ], [ 0, 33.60421371459961, -4.397464752197266 ], [ 0, 0, 30.782251358032227 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "H" ], "system_name": "HNgas" } ]
[ -23.12 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.48590305447578436, 5.044297695159912, 10.663851737976072 ], [ 0.48590305447578436, 21.846403121948242, 10.663851737976072 ], [ 4.121248722076416, 3.3567557334899902, 12.862583160400389 ], [ 4.121248722076416, 20.158863067626953, 8.46511936187744 ], [ 5.295212745666505, 7.864063739776611, 10.663851737976072 ], [ 5.295212745666505, 24.666170120239254, 10.663851737976072 ], [ 1.6598672866821291, 0.5369896292686461, 12.862583160400389 ], [ 1.6598672866821291, 17.339096069335938, 12.862584114074707 ], [ 0.48590305447578436, 13.445350646972656, 12.862584114074705 ], [ 0.48590305447578436, 30.24745750427246, 8.46511936187744 ], [ 4.121248722076416, 11.757808685302734, 10.663851737976072 ], [ 4.121248722076416, 28.559915542602536, 10.663851737976074 ], [ 5.295212745666505, 16.265117645263672, 12.862584114074705 ], [ 5.295212745666505, 33.067222595214844, 8.465119361877441 ], [ 1.6598672866821291, 8.938042640686035, 10.663851737976072 ], [ 1.6598672866821291, 25.740148544311523, 10.663851737976074 ], [ 0.5752754211425781, 4.944754600524902, 15.201983451843262 ], [ 0.6660147905349731, 21.80884552001953, 14.810365676879883 ], [ 4.2698163986206055, 3.2115945816040035, 17.20429420471191 ], [ 4.168196678161621, 20.112356185913086, 12.777257919311523 ], [ 5.295212745666505, 7.864063739776611, 15.061316490173338 ], [ 5.319231510162354, 24.852333068847656, 14.937819480895994 ], [ 1.6598672866821291, 0.5369896292686461, 17.260047912597656 ], [ 1.6959470510482788, 17.334392547607422, 16.979654312133786 ], [ 0.6293686628341675, 13.480158805847168, 16.922790527343746 ], [ 0.597255289554596, 30.078121185302734, 13.141774177551268 ], [ 4.239578247070313, 11.973429679870605, 15.223095893859862 ], [ 4.34350872039795, 28.59580039978027, 14.741187095642088 ], [ 5.233980655670166, 16.28833770751953, 16.974817276000973 ], [ 5.295212745666505, 33.067222595214844, 12.862584114074705 ], [ 1.6598672866821291, 8.938042640686035, 15.061315536499022 ], [ 1.6912714242935183, 25.559255599975586, 14.938966751098631 ], [ 7.75659465789795, 5.044297695159912, 10.663851737976072 ], [ 7.75659465789795, 21.846403121948242, 10.663851737976072 ], [ 11.391940116882326, 3.3567557334899902, 12.862583160400389 ], [ 11.391940116882326, 20.158863067626953, 8.46511936187744 ], [ 12.565904617309572, 7.864063739776611, 10.663851737976072 ], [ 12.565904617309572, 24.666170120239254, 10.663851737976072 ], [ 8.930558204650879, 0.5369896292686461, 12.862583160400389 ], [ 8.930558204650879, 17.339096069335938, 12.862584114074707 ], [ 7.75659465789795, 13.445350646972656, 12.862584114074705 ], [ 7.75659465789795, 30.24745750427246, 8.46511936187744 ], [ 11.391940116882326, 11.757808685302734, 10.663851737976072 ], [ 11.391940116882326, 28.559915542602536, 10.663851737976074 ], [ 12.565904617309572, 16.265117645263672, 12.862584114074705 ], [ 12.565904617309572, 33.067222595214844, 8.465119361877441 ], [ 8.930558204650879, 8.938042640686035, 10.663851737976072 ], [ 8.930558204650879, 25.740148544311523, 10.663851737976074 ], [ 7.83037567138672, 4.9449262619018555, 15.163529396057127 ], [ 7.943470001220704, 21.8176212310791, 14.804195404052734 ], [ 11.532379150390627, 3.2386927604675293, 17.203840255737305 ], [ 11.442523956298828, 20.104318618774414, 12.77997589111328 ], [ 12.565904617309572, 7.864063739776611, 15.061316490173338 ], [ 12.591480255126955, 24.856048583984375, 14.939191818237303 ], [ 8.930558204650879, 0.5369896292686461, 17.260047912597656 ], [ 8.999239921569824, 17.26265144348144, 17.0262451171875 ], [ 7.953109741210938, 13.434789657592773, 16.9716739654541 ], [ 7.8677902221679705, 30.076385498046875, 13.144303321838375 ], [ 11.426576614379885, 11.81385326385498, 15.121812820434569 ], [ 11.61708927154541, 28.596649169921875, 14.740550994873045 ], [ 12.51617431640625, 16.36033058166504, 16.999759674072266 ], [ 12.565904617309572, 33.067222595214844, 12.862584114074705 ], [ 8.930558204650879, 8.938042640686035, 15.061315536499022 ], [ 8.962558746337892, 25.562824249267578, 14.939579010009766 ], [ 6.4948015213012695, 1.6676726341247559, 15.061316490173338 ], [ 6.4948015213012695, 18.46977996826172, 10.663851737976074 ], [ 2.859455823898316, 6.7333807945251465, 12.862584114074707 ], [ 2.859455823898316, 23.53548812866211, 8.465119361877441 ], [ 6.4948015213012695, 10.068725585937498, 12.862583160400389 ], [ 6.4948015213012695, 26.870832443237305, 8.46511936187744 ], [ 2.859455823898316, 15.13443374633789, 10.663851737976072 ], [ 2.859455823898316, 31.936540603637695, 10.663851737976072 ], [ 6.439489364624024, 1.3450684547424316, 19.414638519287106 ], [ 6.4948015213012695, 18.46977996826172, 15.061315536499023 ], [ 3.9544484615325928, 6.725539684295654, 17.532020568847653 ], [ 2.859455823898316, 23.53548812866211, 12.862583160400389 ], [ 6.965005874633789, 9.86964225769043, 17.449853897094723 ], [ 6.4948015213012695, 26.870832443237305, 12.862583160400389 ], [ 2.859455823898316, 15.13443374633789, 15.061316490173338 ], [ 2.7758214473724365, 32.29345703125, 15.063161849975582 ], [ 13.765493392944336, 1.6676726341247559, 15.061316490173338 ], [ 13.765493392944336, 18.46977996826172, 10.663851737976074 ], [ 10.130146980285645, 6.7333807945251465, 12.862584114074707 ], [ 10.130146980285645, 23.53548812866211, 8.465119361877441 ], [ 13.765493392944336, 10.068725585937498, 12.862583160400389 ], [ 13.765493392944336, 26.870832443237305, 8.46511936187744 ], [ 10.130146980285645, 15.13443374633789, 10.663851737976072 ], [ 10.130146980285645, 31.936540603637695, 10.663851737976072 ], [ 13.70578384399414, 1.3422181606292725, 19.41663932800293 ], [ 13.765493392944336, 18.46977996826172, 15.061315536499023 ], [ 9.97744655609131, 6.981568813323975, 17.231002807617188 ], [ 10.130146980285645, 23.53548812866211, 12.862583160400389 ], [ 13.455281257629396, 9.922922134399414, 17.2174129486084 ], [ 13.765493392944336, 26.870832443237305, 12.862583160400389 ], [ 10.130146980285645, 15.13443374633789, 15.061316490173338 ], [ 10.0472993850708, 32.297080993652344, 15.061656951904293 ], [ 3.7406258583068848, 1.0868526697158813, 15.061316490173338 ], [ 3.7406258583068848, 17.888959884643555, 10.663851737976072 ], [ 0.10528019070625307, 7.314200401306152, 12.862584114074705 ], [ 0.10528019070625307, 24.116306304931637, 8.46511936187744 ], [ 3.6466779708862305, 5.3584418296813965, 10.663851737976074 ], [ 3.6466779708862305, 22.16054916381836, 10.663851737976072 ], [ 0.011332244612276556, 3.0426115989685054, 12.862583160400389 ], [ 0.011332244612276556, 19.84471893310547, 8.46511936187744 ], [ 3.7406258583068848, 9.487905502319334, 12.862584114074705 ], [ 3.7406258583068848, 26.29001235961914, 8.46511936187744 ], [ 0.10528019070625307, 15.715253829956055, 10.663851737976072 ], [ 0.10528019070625307, 32.51736068725586, 10.663851737976074 ], [ 3.6466779708862305, 13.75949478149414, 12.862584114074705 ], [ 3.6466779708862305, 30.561601638793945, 8.465119361877441 ], [ 0.011332244612276556, 11.443664550781248, 10.663851737976074 ], [ 0.011332244612276556, 28.245771408081055, 10.663851737976072 ], [ 3.7531440258026127, 1.2097351551055908, 19.333599090576172 ], [ 3.7406258583068848, 17.888959884643555, 15.06131649017334 ], [ 14.470392227172853, 7.401647090911865, 17.5065746307373 ], [ 0.10528019070625307, 24.116306304931637, 12.862584114074707 ], [ 3.6466779708862305, 5.3584418296813965, 15.061316490173338 ], [ 3.2663156986236577, 22.870738983154297, 15.474287033081051 ], [ 14.520650863647463, 2.997592210769653, 17.329351425170895 ], [ 0.011332244612276556, 19.84471893310547, 12.862584114074707 ], [ 4.058551788330078, 9.55538272857666, 17.181869506835934 ], [ 3.7406258583068848, 26.29001235961914, 12.862584114074703 ], [ 0.10528019070625307, 15.715253829956055, 15.061315536499022 ], [ 0.0995572879910469, 32.37971496582031, 14.960565567016602 ], [ 3.3187720775604252, 14.25439453125, 17.5732421875 ], [ 3.6466779708862305, 30.561601638793945, 12.86258316040039 ], [ 0.011332244612276556, 11.443664550781248, 15.061315536499022 ], [ 14.264408111572267, 27.673463821411133, 15.380710601806639 ], [ 11.011317253112795, 1.0868526697158813, 15.061316490173338 ], [ 11.011317253112795, 17.888959884643555, 10.663851737976072 ], [ 7.375971794128418, 7.314200401306152, 12.862584114074705 ], [ 7.375971794128418, 24.116306304931637, 8.46511936187744 ], [ 10.91736888885498, 5.3584418296813965, 10.663851737976074 ], [ 10.91736888885498, 22.16054916381836, 10.663851737976072 ], [ 7.282023429870606, 3.0426115989685054, 12.862583160400389 ], [ 7.282023429870606, 19.84471893310547, 8.46511936187744 ], [ 11.011317253112795, 9.487905502319334, 12.862584114074705 ], [ 11.011317253112795, 26.29001235961914, 8.46511936187744 ], [ 7.375971794128418, 15.715253829956055, 10.663851737976072 ], [ 7.375971794128418, 32.51736068725586, 10.663851737976074 ], [ 10.91736888885498, 13.75949478149414, 12.862584114074705 ], [ 10.91736888885498, 30.561601638793945, 8.465119361877441 ], [ 7.282023429870606, 11.443664550781248, 10.663851737976074 ], [ 7.282023429870606, 28.245771408081055, 10.663851737976072 ], [ 11.019963264465334, 1.2185980081558225, 19.32683181762695 ], [ 11.011317253112795, 17.888959884643555, 15.06131649017334 ], [ 7.242700099945069, 7.204700469970703, 17.33257293701172 ], [ 7.375971794128418, 24.116306304931637, 12.862584114074707 ], [ 10.91736888885498, 5.3584418296813965, 15.061316490173338 ], [ 10.535284042358398, 22.884716033935547, 15.481369972229 ], [ 7.261083602905274, 2.998483180999756, 17.328241348266598 ], [ 7.282023429870606, 19.84471893310547, 12.862584114074707 ], [ 10.813335418701172, 9.623808860778807, 17.16950798034668 ], [ 11.011317253112795, 26.29001235961914, 12.862584114074703 ], [ 7.375971794128418, 15.715253829956055, 15.061315536499022 ], [ 7.371124267578125, 32.380252838134766, 14.961676597595213 ], [ 10.51152038574219, 14.473047256469727, 17.678014755249023 ], [ 10.91736888885498, 30.561601638793945, 12.86258316040039 ], [ 7.282023429870606, 11.443664550781248, 15.061315536499022 ], [ 6.992028236389161, 27.6739501953125, 15.38081932067871 ], [ 2.104506015777588, 9.22428035736084, 17.497034072875977 ], [ 1.799385190010071, 7.919405937194824, 18.06137466430664 ], [ 1.7291380167007449, 9.966604232788086, 18.111120223999023 ], [ 1.7531776428222656, 7.990396022796631, 19.09255599975586 ] ], "chemical_formula_anonymous": "ABC16D32E32", "chemical_formula_descriptive": "Ca64Cd32As64N2H2", "chemical_formula_reduced": "As32Ca32Cd16HN", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "Ca", "Cd", "H", "N" ], "elements_ratios": [ 0.3902439024390244, 0.3902439024390244, 0.1951219512195122, 0.012195121951219513, 0.012195121951219513 ], "immutable_id": "oc20-510892", "lattice_vectors": [ [ 14.541382789611816, 0, 0 ], [ 0, 33.60421371459961, -4.397464752197266 ], [ 0, 0, 30.782251358032227 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 164, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "N", "N", "H", "H" ], "system_name": "HNstar" } ]
[]
[]
[]
[]
[]
HNgas + star -> HNstar
[ 2, 1, 0 ]
{ "shift": 0.061, "sites_coords": [ [ 1.51, 9.1, 17.27 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.502325
[]
[]
[ { "cartesian_site_positions": [ [ 5.88237943, 16.50561684, 9.76405597 ], [ 5.88237943, 1.86329154, 13.16024925 ], [ 2.94118969, 1.86329154, 11.46215273 ], [ 2.94118968, 16.50561684, 11.4621528 ], [ 5.88237943, 16.50561684, 13.16024932 ], [ 5.88237943, 1.86329154, 16.5564426 ], [ 2.94118969, 1.86329154, 14.85834608 ], [ 2.94118968, 16.50561684, 14.85834615 ], [ 6.3184029, 15.78077576, 17.2815512 ], [ 5.46730612, 2.54007709, 20.54042762 ], [ 3.36177379, 1.12832148, 18.96721735 ], [ 2.56359613, 17.19766848, 18.84857052 ], [ 11.76475892, 16.50561684, 9.76405597 ], [ 11.76475892, 1.86329154, 13.16024925 ], [ 8.82356918, 1.86329154, 11.46215273 ], [ 8.82356917, 16.50561684, 11.4621528 ], [ 11.76475892, 16.50561684, 13.16024932 ], [ 11.76475892, 1.86329154, 16.5564426 ], [ 8.82356918, 1.86329154, 14.85834608 ], [ 8.82356917, 16.50561684, 14.85834615 ], [ 12.20063612, 15.7813389, 17.28076113 ], [ 11.34700962, 2.53030568, 20.53547833 ], [ 9.23723484, 1.12664581, 18.96232099 ], [ 8.44655991, 17.19802165, 18.84941658 ], [ 5.88237949, 25.60551101, 9.76405601 ], [ 5.88237949, 10.96318571, 9.76405594 ], [ 2.94118974, 10.96318571, 11.46215277 ], [ 2.94118974, 25.60551101, 11.46215253 ], [ 4.90198286, 18.40707593, 11.46215265 ], [ 4.90198286, 3.76475063, 11.46215258 ], [ 1.96079311, 3.76475063, 13.16024941 ], [ 1.96079311, 18.40707593, 9.76405582 ], [ 5.88237949, 25.60551101, 13.16024936 ], [ 5.88237949, 10.96318571, 13.16024929 ], [ 2.94118974, 10.96318571, 14.85834612 ], [ 2.94118974, 25.60551101, 14.85834618 ], [ 4.90198286, 18.40707593, 14.858346 ], [ 4.90198286, 3.76475063, 14.85834593 ], [ 1.96079311, 3.76475063, 16.55644276 ], [ 1.96079311, 18.40707593, 13.16024948 ], [ 5.99889245, 25.59029909, 16.55389408 ], [ 5.99649927, 10.95405212, 16.55109691 ], [ 3.14378251, 10.93240607, 17.81413671 ], [ 3.14875618, 25.5717092, 17.81085932 ], [ 4.84497022, 17.99424875, 17.25698849 ], [ 4.67245582, 3.65972182, 18.22620144 ], [ 1.87227701, 3.33660963, 18.94254692 ], [ 13.51758939, 18.30835972, 16.52739111 ], [ 11.76475898, 25.60551101, 9.76405601 ], [ 11.76475898, 10.96318571, 9.76405594 ], [ 8.82356923, 10.96318571, 11.46215277 ], [ 8.82356923, 25.60551101, 11.46215253 ], [ 10.78436235, 18.40707593, 11.46215265 ], [ 10.78436235, 3.76475063, 11.46215258 ], [ 7.8431726, 3.76475063, 13.16024941 ], [ 7.8431726, 18.40707593, 9.76405582 ], [ 11.76475898, 25.60551101, 13.16024936 ], [ 11.76475898, 10.96318571, 13.16024929 ], [ 8.82356923, 10.96318571, 14.85834612 ], [ 8.82356923, 25.60551101, 14.85834618 ], [ 10.78436235, 18.40707593, 14.858346 ], [ 10.78436235, 3.76475063, 14.85834593 ], [ 7.8431726, 3.76475063, 16.55644276 ], [ 7.8431726, 18.40707593, 13.16024948 ], [ 11.8812418, 25.5900329, 16.55381385 ], [ 11.87846334, 10.95407906, 16.55137533 ], [ 9.02590132, 10.93093393, 17.81520874 ], [ 9.03046184, 25.57232125, 17.80922677 ], [ 10.72725974, 17.99438258, 17.25730014 ], [ 10.55062326, 3.65844823, 18.22426529 ], [ 7.7574801, 3.34304581, 18.94498821 ], [ 7.63538287, 18.3079922, 16.52760376 ], [ 4.90198294, 27.26546574, 11.46215253 ], [ 4.90198295, 12.62314044, 11.46215277 ], [ 1.9607932, 12.62314044, 9.76405594 ], [ 7.84317269, 27.26546574, 9.76405601 ], [ 4.90198291, 23.94262868, 11.46215265 ], [ 4.90198292, 9.30030338, 11.46215258 ], [ 1.96079317, 9.30030338, 9.76405606 ], [ 7.84317266, 23.94262868, 9.76405613 ], [ 5.88237943, 20.0546295, 9.76405601 ], [ 5.88237943, 5.4123042, 13.16024929 ], [ 2.94118969, 5.4123042, 11.46215277 ], [ 2.94118968, 20.0546295, 11.46215253 ], [ 4.90198294, 27.26546574, 14.85834618 ], [ 4.90198295, 12.62314044, 14.85834612 ], [ 1.9607932, 12.62314044, 13.16024929 ], [ 7.84317269, 27.26546574, 13.16024936 ], [ 4.90198291, 23.94262868, 14.858346 ], [ 4.90198292, 9.30030338, 14.85834593 ], [ 1.96079317, 9.30030338, 13.16024941 ], [ 7.84317266, 23.94262868, 13.16024948 ], [ 5.88237943, 20.0546295, 13.16024936 ], [ 5.88237943, 5.4123042, 16.55644264 ], [ 2.94118969, 5.4123042, 14.85834612 ], [ 2.94118968, 20.0546295, 14.85834618 ], [ 4.9166063, 27.2119498, 18.25276319 ], [ 4.90840386, 12.58280201, 18.2416684 ], [ 1.9431098, 12.68961045, 16.47882921 ], [ 7.82694409, 27.32975785, 16.47889994 ], [ 4.90865097, 23.91580658, 18.20372423 ], [ 4.91251255, 9.28918635, 18.20402756 ], [ 1.93243448, 9.19665359, 16.46005867 ], [ 7.81741672, 23.83289031, 16.45905253 ], [ 5.91519384, 20.09515858, 16.55324042 ], [ 6.1187507, 5.07157582, 19.96667274 ], [ 2.95867426, 5.44794157, 18.26210885 ], [ 3.18858974, 19.71666589, 18.27622277 ], [ 10.78436243, 27.26546574, 11.46215253 ], [ 10.78436244, 12.62314044, 11.46215277 ], [ 7.84317269, 12.62314044, 9.76405594 ], [ 13.72555218, 27.26546574, 9.76405601 ], [ 10.7843624, 23.94262868, 11.46215265 ], [ 10.78436241, 9.30030338, 11.46215258 ], [ 7.84317266, 9.30030338, 9.76405606 ], [ 13.72555215, 23.94262868, 9.76405613 ], [ 11.76475892, 20.0546295, 9.76405601 ], [ 11.76475892, 5.4123042, 13.16024929 ], [ 8.82356918, 5.4123042, 11.46215277 ], [ 8.82356917, 20.0546295, 11.46215253 ], [ 10.78436243, 27.26546574, 14.85834618 ], [ 10.78436244, 12.62314044, 14.85834612 ], [ 7.84317269, 12.62314044, 13.16024929 ], [ 13.72555218, 27.26546574, 13.16024936 ], [ 10.7843624, 23.94262868, 14.858346 ], [ 10.78436241, 9.30030338, 14.85834593 ], [ 7.84317266, 9.30030338, 13.16024941 ], [ 13.72555215, 23.94262868, 13.16024948 ], [ 11.76475892, 20.0546295, 13.16024936 ], [ 11.76475892, 5.4123042, 16.55644264 ], [ 8.82356918, 5.4123042, 14.85834612 ], [ 8.82356917, 20.0546295, 14.85834618 ], [ 10.79639887, 27.21342955, 18.25147645 ], [ 10.79000349, 12.58312912, 18.24154612 ], [ 7.82660862, 12.68882006, 16.4793265 ], [ 13.70954202, 27.32897858, 16.47989602 ], [ 10.79080955, 23.91730156, 18.20361981 ], [ 10.79598025, 9.29006459, 18.20602209 ], [ 7.81503198, 9.1961862, 16.45949493 ], [ 13.70012924, 23.832719, 16.4595451 ], [ 11.79716671, 20.09532579, 16.55231528 ], [ 11.9942404, 5.06130863, 19.96847544 ], [ 8.84330479, 5.4534503, 18.26066002 ], [ 9.07103826, 19.71682256, 18.2769222 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "Mo48Se72Te24", "chemical_formula_reduced": "Mo2Se3Te", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Se", "Te" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "immutable_id": "oc20-762287", "lattice_vectors": [ [ 11.76475898, 0, 0 ], [ 2.94118974, 29.2846506, -1.69809669 ], [ 0, 0, 30.56574044 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 144, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ], "system_name": "star" } ]
[ -820.32519231 ]
[]
[]
[ { "cartesian_site_positions": [ [ 12.689767837524414, 16.43459701538086, 18.58589744567871 ], [ 12.355607032775879, 17.70745849609375, 19.34653091430664 ], [ 12.213951110839844, 14.30285930633545, 19.556150436401367 ], [ 11.830182075500487, 19.708864212036136, 20.542526245117188 ], [ 12.407065391540527, 15.168041229248049, 19.162364959716797 ], [ 12.043429374694822, 18.896577835083008, 20.05712127685547 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C2H2O2", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-32", "lattice_vectors": [ [ 11.764759063720703, 0, 0 ], [ 2.941189765930176, 29.284650802612305, -1.6980966329574585 ], [ 0, 0, 30.56574058532715 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O", "O" ], "system_name": "CHOgas" } ]
[ -35.926 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.8823795318603525, 16.505617141723633, 9.764056205749513 ], [ 5.882379531860352, 1.8632915019989011, 13.160249710083008 ], [ 2.941189765930176, 1.8632915019989011, 11.462152481079103 ], [ 2.941189765930176, 16.505617141723633, 11.462152481079102 ], [ 5.8823795318603525, 16.505617141723633, 13.16024971008301 ], [ 5.882379531860352, 1.8632915019989011, 16.55644226074219 ], [ 2.941189765930176, 1.8632915019989011, 14.8583459854126 ], [ 2.941189765930176, 16.505617141723633, 14.8583459854126 ], [ 5.718144416809081, 16.852731704711914, 16.992782592773438 ], [ 5.563445568084717, 2.6385159492492676, 20.576805114746097 ], [ 3.4286520481109624, 1.185011625289917, 19.037851333618164 ], [ 2.8176290988922115, 16.94633674621582, 18.704917907714847 ], [ 11.764759063720703, 16.505617141723633, 9.764056205749513 ], [ 11.764759063720703, 1.8632915019989011, 13.160249710083008 ], [ 8.823569297790527, 1.8632915019989011, 11.462152481079103 ], [ 8.823569297790527, 16.505617141723633, 11.462152481079102 ], [ 11.764759063720703, 16.505617141723633, 13.16024971008301 ], [ 11.764759063720703, 1.8632915019989011, 16.55644226074219 ], [ 8.823569297790527, 1.8632915019989011, 14.8583459854126 ], [ 8.823569297790527, 16.505617141723633, 14.8583459854126 ], [ 11.612089157104492, 16.641611099243164, 16.866369247436523 ], [ 11.445581436157225, 2.6380512714385986, 20.576320648193363 ], [ 9.311141967773438, 1.1851799488067627, 19.038890838623047 ], [ 8.765076637268066, 16.86162567138672, 18.554843902587894 ], [ 5.882379531860352, 25.605510711669922, 9.764056205749512 ], [ 5.882379531860352, 10.96318531036377, 9.764056205749513 ], [ 2.941189765930176, 10.96318531036377, 11.462152481079102 ], [ 2.941189765930176, 25.605510711669922, 11.462152481079103 ], [ 4.90198278427124, 18.407075881958008, 11.462152481079102 ], [ 4.901982784271241, 3.7647507190704346, 11.462152481079103 ], [ 1.9607931375503538, 3.7647507190704346, 13.160249710083008 ], [ 1.9607931375503538, 18.407075881958008, 9.764056205749512 ], [ 5.882379531860352, 25.605510711669922, 13.160249710083008 ], [ 5.882379531860352, 10.96318531036377, 13.16024971008301 ], [ 2.941189765930176, 10.96318531036377, 14.8583459854126 ], [ 2.941189765930176, 25.605510711669922, 14.8583459854126 ], [ 4.90198278427124, 18.407075881958008, 14.858345985412598 ], [ 4.901982784271241, 3.7647507190704346, 14.8583459854126 ], [ 1.9607931375503538, 3.7647507190704346, 16.556442260742188 ], [ 1.9607931375503538, 18.407075881958008, 13.160249710083008 ], [ 6.004673480987549, 25.600805282592773, 16.54863739013672 ], [ 6.005778789520263, 10.962576866149902, 16.550315856933594 ], [ 3.162245512008667, 10.962553024291992, 17.773515701293945 ], [ 3.1584699153900146, 25.569154739379883, 17.805753707885746 ], [ 4.084677696228027, 19.08336067199707, 17.81147575378418 ], [ 4.73665189743042, 3.690449953079224, 18.228649139404297 ], [ 1.9537819623947144, 3.390847682952881, 18.97208976745606 ], [ 2.036959409713745, 18.35929298400879, 16.5194091796875 ], [ 11.764759063720703, 25.605510711669922, 9.764056205749512 ], [ 11.764759063720703, 10.96318531036377, 9.764056205749513 ], [ 8.823569297790527, 10.96318531036377, 11.462152481079102 ], [ 8.823569297790527, 25.605510711669922, 11.462152481079103 ], [ 10.78436279296875, 18.407075881958008, 11.462152481079102 ], [ 10.78436279296875, 3.7647507190704346, 11.462152481079103 ], [ 7.843172550201416, 3.7647507190704346, 13.160249710083008 ], [ 7.843172550201415, 18.407075881958008, 9.764056205749512 ], [ 11.764759063720703, 25.605510711669922, 13.160249710083008 ], [ 11.764759063720703, 10.96318531036377, 13.16024971008301 ], [ 8.823569297790527, 10.96318531036377, 14.8583459854126 ], [ 8.823569297790527, 25.605510711669922, 14.8583459854126 ], [ 10.78436279296875, 18.407075881958008, 14.858345985412598 ], [ 10.78436279296875, 3.7647507190704346, 14.8583459854126 ], [ 7.843172550201416, 3.7647507190704346, 16.556442260742188 ], [ 7.843172550201415, 18.407075881958008, 13.160249710083008 ], [ 11.884457588195799, 25.59671211242676, 16.55443572998047 ], [ 11.889624595642088, 10.96233081817627, 16.549142837524414 ], [ 9.046503067016602, 10.966879844665527, 17.770519256591797 ], [ 9.031641960144043, 25.581253051757812, 17.80066680908203 ], [ 10.645092010498049, 18.88685417175293, 18.216777801513675 ], [ 10.61892032623291, 3.690274238586426, 18.229131698608402 ], [ 7.836488723754883, 3.3910980224609375, 18.972373962402347 ], [ 7.883055686950683, 18.45180892944336, 16.562454223632812 ], [ 4.90198278427124, 27.26546669006348, 11.462152481079103 ], [ 4.901982784271241, 12.623140335083008, 11.462152481079102 ], [ 1.9607932567596436, 12.623140335083008, 9.764056205749513 ], [ 7.843172550201416, 27.26546669006348, 9.764056205749512 ], [ 4.90198278427124, 23.942628860473633, 11.462152481079103 ], [ 4.90198278427124, 9.30030345916748, 11.462152481079102 ], [ 1.9607931375503538, 9.30030345916748, 9.764056205749513 ], [ 7.843172550201415, 23.942628860473633, 9.764056205749512 ], [ 5.882379531860352, 20.054630279541016, 9.764056205749512 ], [ 5.882379531860352, 5.412304401397705, 13.16024971008301 ], [ 2.9411897659301762, 5.412304401397705, 11.462152481079102 ], [ 2.941189765930176, 20.054630279541016, 11.462152481079103 ], [ 4.90198278427124, 27.26546669006348, 14.858345985412598 ], [ 4.901982784271241, 12.623140335083008, 14.858345985412598 ], [ 1.9607932567596436, 12.623140335083008, 13.16024971008301 ], [ 7.843172550201416, 27.26546669006348, 13.160249710083008 ], [ 4.90198278427124, 23.942628860473633, 14.8583459854126 ], [ 4.90198278427124, 9.30030345916748, 14.8583459854126 ], [ 1.9607931375503538, 9.30030345916748, 13.16024971008301 ], [ 7.843172550201415, 23.942628860473633, 13.160249710083008 ], [ 5.882379531860352, 20.054630279541016, 13.160249710083008 ], [ 5.882379531860352, 5.412304401397705, 16.556442260742188 ], [ 2.9411897659301762, 5.412304401397705, 14.858345985412598 ], [ 2.941189765930176, 20.054630279541016, 14.8583459854126 ], [ 4.908936500549316, 27.24141120910645, 18.22791290283203 ], [ 4.911696434020997, 12.617711067199707, 18.208179473876953 ], [ 1.93005895614624, 12.72984504699707, 16.470302581787113 ], [ 7.82740068435669, 27.34075355529785, 16.473983764648438 ], [ 4.933932304382324, 23.94850730895996, 18.22194862365723 ], [ 4.912613391876221, 9.310501098632812, 18.211021423339844 ], [ 1.9297790527343748, 9.198095321655275, 16.46657180786133 ], [ 7.818092346191405, 23.8361873626709, 16.460559844970703 ], [ 5.939830303192138, 20.14974594116211, 16.496519088745117 ], [ 6.174966335296631, 5.136848449707031, 19.953369140625 ], [ 3.011523962020874, 5.476329326629639, 18.225738525390625 ], [ 3.735438823699951, 20.664768218994144, 19.438997268676758 ], [ 10.78436279296875, 27.26546669006348, 11.462152481079103 ], [ 10.78436279296875, 12.623140335083008, 11.462152481079102 ], [ 7.843172550201416, 12.623140335083008, 9.764056205749513 ], [ 13.725552558898924, 27.26546669006348, 9.764056205749512 ], [ 10.784362792968748, 23.942628860473633, 11.462152481079103 ], [ 10.784362792968748, 9.30030345916748, 11.462152481079102 ], [ 7.843172550201415, 9.30030345916748, 9.764056205749513 ], [ 13.725552558898924, 23.942628860473633, 9.764056205749512 ], [ 11.764759063720703, 20.054630279541016, 9.764056205749512 ], [ 11.764759063720701, 5.412304401397705, 13.16024971008301 ], [ 8.823569297790526, 5.412304401397705, 11.462152481079102 ], [ 8.823569297790527, 20.054630279541016, 11.462152481079103 ], [ 10.78436279296875, 27.26546669006348, 14.858345985412598 ], [ 10.78436279296875, 12.623140335083008, 14.858345985412598 ], [ 7.843172550201416, 12.623140335083008, 13.16024971008301 ], [ 13.725552558898924, 27.26546669006348, 13.160249710083008 ], [ 10.784362792968748, 23.942628860473633, 14.8583459854126 ], [ 10.784362792968748, 9.30030345916748, 14.8583459854126 ], [ 7.843172550201415, 9.30030345916748, 13.16024971008301 ], [ 13.725552558898924, 23.942628860473633, 13.160249710083008 ], [ 11.764759063720703, 20.054630279541016, 13.160249710083008 ], [ 11.764759063720701, 5.412304401397705, 16.556442260742188 ], [ 8.823569297790526, 5.412304401397705, 14.858345985412598 ], [ 8.823569297790527, 20.054630279541016, 14.8583459854126 ], [ 10.787951469421385, 27.24399757385254, 18.227972030639652 ], [ 10.801127433776855, 12.60612678527832, 18.21892547607422 ], [ 7.809459209442139, 12.731006622314455, 16.468065261840824 ], [ 13.711209297180176, 27.333166122436527, 16.4825496673584 ], [ 10.811023712158201, 23.951107025146484, 18.24011993408203 ], [ 10.791177749633789, 9.298341751098633, 18.194807052612305 ], [ 7.811645030975341, 9.198646545410156, 16.468673706054688 ], [ 13.700564384460447, 23.833772659301758, 16.458921432495117 ], [ 11.951813697814941, 20.139890670776367, 16.48412895202637 ], [ 12.057960510253908, 5.136512279510498, 19.95341682434082 ], [ 8.893534660339355, 5.4761905670166025, 18.22537612915039 ], [ 8.675370216369629, 20.22024917602539, 18.314872741699222 ], [ 11.436676979064941, 18.48320960998535, 20.037883758544925 ], [ 11.39188766479492, 19.82224273681641, 19.853302001953125 ], [ 12.09390926361084, 18.026193618774414, 21.779943466186523 ], [ 11.472770690917969, 21.71347999572754, 20.070739746093754 ], [ 11.767333984375, 17.568368911743164, 20.975730895996097 ], [ 11.656167984008787, 20.90751075744629, 20.601764678955078 ] ], "chemical_formula_anonymous": "ABCD12E24F36", "chemical_formula_descriptive": "Te24Mo48Se72C2H2O2", "chemical_formula_reduced": "CHMo24OSe36Te12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Mo", "O", "Se", "Te" ], "elements_ratios": [ 0.013333333333333334, 0.013333333333333334, 0.32, 0.013333333333333334, 0.48, 0.16 ], "immutable_id": "oc20-830715", "lattice_vectors": [ [ 11.764759063720703, 0, 0 ], [ 2.941189765930176, 29.284650802612305, -1.6980966329574585 ], [ 0, 0, 30.56574058532715 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 150, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "C", "C", "H", "H", "O", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.126, "sites_coords": [ [ 12.69, 16.43, 18.59 ] ], "top": true }
oc20-is2re_all_val_id_data
-0.282663
[]
[]
[ { "cartesian_site_positions": [ [ 3.22370907, 7.50724111, 20.34532515 ], [ 5.33574414, 8.5455186, 24.34012973 ], [ 1.52847398, 3.35252476, 22.17297867 ], [ 3.93727786, 1.27516659, 13.26250911 ], [ 5.98929734, 2.31384568, 17.52703351 ], [ 1.17168959, 6.46856202, 16.08080075 ], [ 9.73655179, 7.50724111, 19.96390479 ], [ 11.84850802, 8.54577493, 23.95916254 ], [ 8.0413167, 3.35252476, 21.7915583 ], [ 10.45012058, 1.27516659, 12.88108874 ], [ 12.50214006, 2.31384568, 17.14561314 ], [ 7.68453231, 6.46856202, 15.69938039 ], [ 0.95751032, 7.29944137, 24.5124447 ], [ 3.65097754, 2.16450062, 21.44102294 ], [ 6.1844259, 3.14672823, 25.63899909 ], [ 1.92358297, 4.39540106, 24.59778292 ], [ 3.40614082, 8.49875476, 22.76849953 ], [ -0.34111375, 3.30535924, 20.33162824 ], [ 3.74367458, 7.04931861, 25.69085842 ], [ -0.16272155, 1.74734056, 23.377717 ], [ 1.53251353, 5.902057, 21.55006389 ], [ 1.59895806, 1.12582153, 17.17649854 ], [ 3.29419315, 5.28053788, 15.34884503 ], [ 5.34621251, 6.31921696, 19.61336944 ], [ 1.35412133, 7.46007568, 18.50397474 ], [ 4.11970961, 2.26668015, 15.68568347 ], [ -0.69789814, 6.4213965, 14.23945033 ], [ 4.29810182, 0.70866148, 18.73177223 ], [ -0.51950595, 4.86337792, 17.28553948 ], [ 1.17572914, 9.01809426, 15.45788597 ], [ 7.47103882, 7.29957692, 24.12989632 ], [ 10.16382026, 2.16450062, 21.05960258 ], [ -0.32742702, 3.1472449, 26.02019043 ], [ 8.43678722, 4.39525486, 24.21756228 ], [ 9.91898354, 8.49875476, 22.38707916 ], [ 6.17172897, 3.30535924, 19.95020788 ], [ 10.25705989, 7.04947164, 25.30980989 ], [ 6.35012117, 1.74734056, 22.99629664 ], [ 8.04535625, 5.902057, 21.16864352 ], [ 8.11180078, 1.12582153, 16.79507818 ], [ 9.80703587, 5.28053788, 14.96742466 ], [ 11.85905523, 6.31921696, 19.23194907 ], [ 7.86696405, 7.46007568, 18.12255437 ], [ 10.63255233, 2.26668015, 15.3042631 ], [ 5.81494458, 6.4213965, 13.85802996 ], [ 10.81094454, 0.70866148, 18.35035187 ], [ 5.99333677, 4.86337792, 16.90411912 ], [ 7.68857186, 9.01809426, 15.0764656 ], [ 0.05781527, 9.27927985, 21.43709884 ], [ 3.14623106, 1.0596971, 24.58763227 ], [ 4.95481241, 5.13824073, 22.81559814 ], [ 0.77138406, 3.04720524, 14.35428317 ], [ 2.82340342, 4.08588433, 18.61880758 ], [ 4.5186385, 8.24060077, 16.79115407 ], [ 6.57065799, 9.27927985, 21.05567847 ], [ 9.65886855, 1.05979563, 24.20607571 ], [ 11.46743098, 5.13823372, 22.43427884 ], [ 7.28422678, 3.04720524, 13.9728628 ], [ 9.33624614, 4.08588433, 18.23738721 ], [ 11.03148122, 8.24060077, 16.40973371 ] ], "chemical_formula_anonymous": "ABC3", "chemical_formula_descriptive": "Ni12Sn36Sr12", "chemical_formula_reduced": "NiSn3Sr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "Sn", "Sr" ], "elements_ratios": [ 0.2, 0.6, 0.2 ], "immutable_id": "oc20-573098", "lattice_vectors": [ [ 13.02568544, 0, -0.76284073 ], [ -1.07035319, 9.34811187, 0.99063814 ], [ 0, 0, 38.53434299 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 60, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr" ], "system_name": "star" } ]
[ -215.09599113 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.6177957057952883, 5.982371807098389, 27.33624267578125 ], [ 1.6402928829193117, 4.588217735290527, 26.7310733795166 ], [ 1.6609172821044922, 7.903058052062988, 25.914552688598633 ], [ 1.5971715450286865, 2.6675310134887695, 28.15276527404785 ], [ 1.5826536417007446, 6.103893280029297, 28.398738861083984 ], [ 1.6434160470962527, 7.123532772064209, 26.49155616760254 ], [ 1.6146725416183474, 3.447056770324707, 27.575759887695312 ] ], "chemical_formula_anonymous": "A2B2C3", "chemical_formula_descriptive": "C2H3O2", "chemical_formula_reduced": "C2H3O2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ], "immutable_id": "oc20-42", "lattice_vectors": [ [ 13.02568531036377, 0, -0.762840747833252 ], [ -1.0703531503677368, 9.348112106323242, 0.9906381368637085 ], [ 0, 0, 38.53434371948242 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2gas" } ]
[ -39.403 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.2237091064453134, 7.507241249084473, 20.345325469970703 ], [ 5.37023162841797, 8.580682754516602, 24.303281784057614 ], [ 1.5284739732742312, 3.352524757385254, 22.1729793548584 ], [ 3.9372777938842782, 1.275166630744934, 13.262509346008299 ], [ 5.989297389984131, 2.313845634460449, 17.52703285217285 ], [ 1.1716896295547488, 6.468562126159668, 16.080801010131836 ], [ 9.736552238464357, 7.507241249084473, 19.963905334472656 ], [ 11.83235549926758, 8.546518325805664, 23.96889305114746 ], [ 8.041316986083984, 3.352524757385254, 21.79155921936035 ], [ 10.450120925903322, 1.275166630744934, 12.881089210510252 ], [ 12.502140045166017, 2.313845634460449, 17.145612716674805 ], [ 7.6845321655273455, 6.468562126159668, 15.699379920959473 ], [ 0.8908625841140747, 7.248217582702637, 24.409095764160156 ], [ 3.6509776115417485, 2.1645007133483887, 21.4410228729248 ], [ 6.301359176635742, 3.1348743438720703, 25.656251907348633 ], [ 1.803135275840759, 4.416273593902588, 24.615564346313477 ], [ 3.4061408042907724, 8.498754501342773, 22.76849937438965 ], [ -0.3411137461662292, 3.3053591251373287, 20.331628799438477 ], [ 3.9788112640380855, 6.9415059089660645, 25.695024490356445 ], [ -0.16272154450416565, 1.7473405599594116, 23.37771606445312 ], [ 1.5325134992599487, 5.90205717086792, 21.550064086914062 ], [ 1.5989580154418945, 1.1258214712142944, 17.176498413085938 ], [ 3.2941932678222656, 5.280538082122803, 15.348845481872557 ], [ 5.346212387084962, 6.319216728210448, 19.61336898803711 ], [ 1.3541213274002077, 7.460075855255126, 18.50397491455078 ], [ 4.119709491729736, 2.2666802406311035, 15.685683250427244 ], [ -0.6978981494903564, 6.421396732330322, 14.239450454711914 ], [ 4.2981019020080575, 0.7086614966392517, 18.73177146911621 ], [ -0.5195059776306151, 4.863378047943114, 17.285539627075195 ], [ 1.1757291555404665, 9.018094062805176, 15.4578857421875 ], [ 7.469281196594237, 7.297813892364502, 24.088768005371094 ], [ 10.163820266723635, 2.1645007133483887, 21.059602737426758 ], [ 12.199267387390137, 3.013991594314575, 25.308359146118164 ], [ 8.469730377197266, 4.42704963684082, 24.194261550903317 ], [ 9.91898345947266, 8.498754501342773, 22.387079238891598 ], [ 6.171729087829591, 3.3053591251373287, 19.95020866394043 ], [ 10.250059127807619, 6.992565155029296, 25.292295455932614 ], [ 6.350121021270752, 1.7473405599594116, 22.996295928955078 ], [ 8.045355796813967, 5.90205717086792, 21.168643951416016 ], [ 8.11180114746094, 1.1258214712142944, 16.79507827758789 ], [ 9.807035446166992, 5.280538082122803, 14.967424392700195 ], [ 11.859055519104006, 6.319216728210448, 19.231948852539062 ], [ 7.866963863372803, 7.460075855255126, 18.122554779052734 ], [ 10.632552146911623, 2.2666802406311035, 15.3042631149292 ], [ 5.814944744110108, 6.421396732330322, 13.858030319213867 ], [ 10.810944557189941, 0.7086614966392517, 18.350351333618164 ], [ 5.99333667755127, 4.863378047943114, 16.90411949157715 ], [ 7.6885719299316415, 9.018094062805176, 15.076465606689453 ], [ 0.05781526863574988, 9.279279708862305, 21.43709945678711 ], [ 3.2207484245300293, 0.9519590139389037, 24.635837554931637 ], [ 4.95075559616089, 5.100391387939453, 22.8093090057373 ], [ 0.7713840603828431, 3.0472052097320557, 14.354283332824707 ], [ 2.8234033584594735, 4.085884094238281, 18.618806838989258 ], [ 4.518638610839845, 8.2406005859375, 16.79115486145019 ], [ 6.570658206939697, 9.279279708862305, 21.055679321289062 ], [ 9.56591033935547, 0.9960346817970275, 24.20527648925781 ], [ 11.440972328186037, 5.103309154510498, 22.396652221679688 ], [ 7.284226894378663, 3.0472052097320557, 13.972863197326658 ], [ 9.336246490478517, 4.085884094238281, 18.23738670349121 ], [ 11.031480789184572, 8.2406005859375, 16.409732818603516 ], [ 1.5290706157684328, 4.149706840515137, 27.748193740844723 ], [ 1.3897682428359985, 3.231114387512207, 26.62832450866699 ], [ 2.452898979187012, 7.926617622375488, 26.293087005615234 ], [ 2.6573500633239746, 2.0725181102752686, 27.6400089263916 ], [ 2.302532911300659, 3.8198070526123047, 28.516586303710938 ], [ 0.9013985991477967, 5.210171222686768, 27.927959442138672 ], [ 2.201114177703858, 2.025489568710327, 26.76929473876953 ] ], "chemical_formula_anonymous": "A2B2C3D12E12F36", "chemical_formula_descriptive": "Ni12Sn36Sr12C2H3O2", "chemical_formula_reduced": "C2H3Ni12O2Sn36Sr12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Ni", "O", "Sn", "Sr" ], "elements_ratios": [ 0.029850746268656716, 0.04477611940298507, 0.1791044776119403, 0.029850746268656716, 0.5373134328358209, 0.1791044776119403 ], "immutable_id": "oc20-573098", "lattice_vectors": [ [ 13.02568531036377, 0, -0.762840747833252 ], [ -1.0703531503677368, 9.348112106323242, 0.9906381368637085 ], [ 0, 0, 38.53434371948242 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 67, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2star" } ]
[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 2, 1, 1 ]
{ "shift": 0.152, "sites_coords": [ [ 1.64, 4.59, 26.73 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.624647
[]
[]
[ { "cartesian_site_positions": [ [ -0.20549353, 22.92611562, 22.36643605 ], [ 0.57071152, 10.71051416, 18.12629439 ], [ 0.2545273, 16.88970147, 20.0722378 ], [ 0.92498015, 4.6450258, 20.32185799 ], [ 4e-8, 22.9486415, 17.93201232 ], [ 0.63431157, 10.67482903, 13.93478357 ], [ 0.3171558, 16.81173527, 15.93339795 ], [ 0.95146733, 4.5379228, 15.93339795 ], [ 5.81692068, 15.10946941, 22.01746663 ], [ 6.64439338, 2.57825423, 18.05846862 ], [ 2.99451754, 12.98567469, 20.30992006 ], [ 3.91542518, 0.81618766, 19.97806022 ], [ 5.70145353, 20.87012193, 20.03781199 ], [ 6.48039801, 8.38741408, 20.24733985 ], [ 2.95741781, 18.81359604, 22.03067987 ], [ 3.64618388, 6.66196128, 18.13998226 ], [ 6.00743038, 14.73247313, 17.93201236 ], [ 6.64174191, 2.45866066, 13.93478361 ], [ 3.33531165, 12.75409117, 15.93339791 ], [ 3.96962318, 0.4802787, 15.93339791 ], [ 5.69027462, 20.86937936, 15.93339799 ], [ 6.32458615, 8.59556689, 15.93339799 ], [ 3.01815588, 18.89099741, 17.93201228 ], [ 3.65246741, 6.61718494, 13.93478353 ], [ 6.12468744, 12.1531766, 20.14861146 ], [ 6.97858077, 0.19373256, 20.06195022 ], [ 3.07093422, 22.46085638, 22.13151968 ], [ 4.10226084, 9.7879091, 17.94622511 ], [ 0.53633586, 14.38628926, 22.14148925 ], [ 1.82094077, 1.50565165, 17.93201245 ], [ 4.71387391, 10.64204813, 21.60401232 ], [ 4.94588021, 23.87843582, 21.9811307 ], [ 2.21682151, 21.94317054, 19.93062666 ], [ 3.19590178, 9.42846388, 20.07260991 ], [ -0.16456771, 13.51269084, 20.04969507 ], [ 0.62989091, 1.35585861, 20.04033772 ], [ 6.14674549, 18.36157141, 22.11865236 ], [ 7.12592052, 5.54339376, 17.93201237 ], [ 3.60027802, 16.01682696, 20.03947616 ], [ 4.20327997, 3.89725531, 20.05277946 ], [ 0.86947348, 19.91637036, 19.93062682 ], [ 1.26659311, 7.9451324, 20.12715625 ], [ 5.32181205, 17.65473532, 20.01248631 ], [ 5.99475378, 5.37130165, 20.03062534 ], [ 2.57280625, 15.62407846, 22.16595417 ], [ 3.1682888, 3.53245183, 17.93201229 ], [ -0.30470993, 19.68706338, 22.04030328 ], [ 0.0819939, 7.57019394, 17.93201221 ], [ 6.80876476, 11.68029999, 15.93339799 ], [ 6.17445323, 23.95411246, 19.93062674 ], [ 3.60115975, 21.8939636, 17.93201232 ], [ 4.23547128, 9.62015113, 13.93478357 ], [ 1.18662924, 13.77946412, 17.93201244 ], [ 1.82094077, 1.50565165, 13.93478369 ], [ 5.4244265, 11.72950718, 17.93201236 ], [ 4.79011497, 24.00331965, 17.93201236 ], [ 2.21682151, 21.94317054, 15.93339791 ], [ 2.85113304, 9.66935807, 15.93339791 ], [ -0.23516187, 13.70710018, 15.93339783 ], [ 0.39914966, 1.43328771, 15.93339783 ], [ 6.49160899, 17.81720623, 17.93201236 ], [ 7.12592052, 5.54339376, 13.93478361 ], [ 3.91831552, 15.75705736, 15.93339795 ], [ 4.55262705, 3.48324489, 15.93339795 ], [ 0.86947348, 19.91637036, 15.93339807 ], [ 1.50378501, 7.64255789, 15.93339807 ], [ 5.10727074, 17.86641342, 15.93339799 ], [ 5.74158227, 5.59260095, 15.93339799 ], [ 2.53397727, 15.8062643, 17.93201228 ], [ 3.1682888, 3.53245183, 13.93478353 ], [ -0.55231763, 19.84400641, 17.9320122 ], [ 0.0819939, 7.57019394, 13.93478345 ] ], "chemical_formula_anonymous": "AB2C6", "chemical_formula_descriptive": "Ca16Si48Sr8", "chemical_formula_reduced": "Ca2Si6Sr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ca", "Si", "Sr" ], "elements_ratios": [ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ], "immutable_id": "oc20-1304768", "lattice_vectors": [ [ 8.39127466, 0, 0 ], [ -1.26862306, 24.54762494, 3.99722875 ], [ 0, 0, 31.97783004 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -289.9141867 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0.7091326117515565, 12.128204345703125, 21.35367774963379 ], [ 0.11758909374475468, 11.01745891571045, 20.501197814941406 ], [ 1.3639153242111206, 11.70506763458252, 22.086557388305664 ], [ -0.07938712835311885, 12.65967845916748, 21.844261169433594 ], [ 1.9379217624664304, 13.632614135742188, 19.96122169494629 ], [ 0.3833411037921906, 9.99843978881836, 20.690607070922855 ], [ 1.4392081499099734, 13.022037506103514, 20.526361465454105 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "C2H4O1", "chemical_formula_reduced": "C2H4O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ], "immutable_id": "oc20-47", "lattice_vectors": [ [ 8.391274452209473, 0, 0 ], [ -1.2686231136322021, 24.547624588012695, 3.9972288608551025 ], [ 0, 0, 31.97783088684082 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ogas" } ]
[ -35.676 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -0.13494333624839783, 22.92076301574707, 22.295066833496097 ], [ 0.5695483088493346, 10.706957817077637, 18.06302642822266 ], [ 0.21557722985744485, 16.85157203674316, 19.96422386169434 ], [ 0.9692044258117677, 4.576880931854248, 20.306840896606445 ], [ 3.865934061287836e-8, 22.948640823364258, 17.9320125579834 ], [ 0.6343115568161011, 10.674829483032227, 13.934783935546877 ], [ 0.31715580821037287, 16.811735153198242, 15.933398246765138 ], [ 0.9514673352241516, 4.5379228591918945, 15.933398246765138 ], [ 5.524335861206055, 15.483655929565428, 22.176250457763672 ], [ 6.656404972076416, 2.5558314323425293, 18.06483268737793 ], [ 2.772559642791748, 13.210894584655762, 20.46259880065918 ], [ 3.938368558883666, 0.7539746761322021, 19.969110488891605 ], [ 5.678682327270507, 20.937650680541992, 20.008892059326172 ], [ 6.347444534301757, 8.384904861450195, 20.15530014038086 ], [ 3.009304285049439, 19.07108497619629, 22.016887664794925 ], [ 3.674464225769043, 6.605835437774658, 18.083656311035156 ], [ 6.007430553436279, 14.732473373413086, 17.932012557983402 ], [ 6.641741752624512, 2.45866060256958, 13.934783935546877 ], [ 3.3353116512298584, 12.754091262817383, 15.933398246765138 ], [ 3.96962308883667, 0.48027870059013367, 15.933398246765138 ], [ 5.690274715423585, 20.8693790435791, 15.933398246765138 ], [ 6.324585914611816, 8.595566749572754, 15.933398246765138 ], [ 3.018155813217163, 18.8909969329834, 17.9320125579834 ], [ 3.6524674892425537, 6.617185115814208, 13.934783935546877 ], [ 6.172201156616211, 11.706927299499512, 20.257019042968754 ], [ 7.008170127868653, 0.14291995763778687, 20.06650733947754 ], [ 3.142725229263305, 22.357379913330078, 22.136905670166016 ], [ 4.162660598754882, 9.719366073608398, 17.91083526611328 ], [ 0.4268355071544648, 17.32551383972168, 23.142707824707035 ], [ 1.8209407329559326, 1.505651593208313, 17.9320125579834 ], [ 4.2112627029418945, 10.745454788208008, 21.597290039062504 ], [ 4.971588611602783, 23.83966827392578, 21.988359451293945 ], [ 2.2168214321136475, 21.94317054748535, 19.930625915527344 ], [ 3.0584802627563477, 9.464839935302734, 19.96966552734375 ], [ -0.5930517911911011, 13.652928352355957, 20.133016586303714 ], [ 0.66101211309433, 1.2968294620513916, 20.050119400024418 ], [ 6.27983283996582, 18.283418655395508, 22.147823333740234 ], [ 7.125920295715331, 5.543393611907959, 17.932012557983402 ], [ 3.5105140209198, 16.25918960571289, 20.12839126586914 ], [ 4.256795406341553, 3.8105504512786865, 20.04854965209961 ], [ 0.8694734573364256, 19.916370391845703, 19.930625915527344 ], [ 1.3676737546920774, 7.768316745758056, 20.029050827026367 ], [ 5.27586030960083, 17.879711151123047, 19.998289108276367 ], [ 6.0065131187438965, 5.3337721824646, 20.031425476074222 ], [ 2.411702871322632, 16.081874847412106, 22.292060852050785 ], [ 3.1682887077331543, 3.532451868057251, 17.932012557983402 ], [ -0.09967714548110956, 19.524538040161133, 22.112976074218754 ], [ 0.08199389278888698, 7.570193767547607, 17.9320125579834 ], [ 6.808764934539795, 11.680299758911133, 15.933398246765137 ], [ 6.174453258514404, 23.954113006591797, 19.930625915527344 ], [ 3.601159811019898, 21.893962860107422, 17.9320125579834 ], [ 4.235471248626709, 9.620151519775389, 13.934783935546877 ], [ 1.1866292953491209, 13.779463768005371, 17.9320125579834 ], [ 1.8209407329559326, 1.505651593208313, 13.934783935546877 ], [ 5.424426555633545, 11.729507446289062, 17.9320125579834 ], [ 4.790114879608154, 24.003318786621094, 17.932012557983402 ], [ 2.2168214321136475, 21.94317054748535, 15.933398246765137 ], [ 2.8511331081390385, 9.669358253479004, 15.933398246765137 ], [ -0.23516187071800224, 13.70709991455078, 15.933398246765138 ], [ 0.3991496562957764, 1.4332877397537231, 15.933398246765138 ], [ 6.4916090965271, 17.81720542907715, 17.9320125579834 ], [ 7.125920295715331, 5.543393611907959, 13.934783935546875 ], [ 3.918315410614014, 15.757057189941406, 15.933398246765138 ], [ 4.552627086639403, 3.4832448959350586, 15.933398246765138 ], [ 0.8694734573364256, 19.916370391845703, 15.933398246765138 ], [ 1.5037850141525266, 7.6425580978393555, 15.933398246765138 ], [ 5.10727071762085, 17.866413116455078, 15.933398246765137 ], [ 5.74158239364624, 5.5926008224487305, 15.933398246765137 ], [ 2.5339772701263423, 15.806263923645018, 17.9320125579834 ], [ 3.1682887077331543, 3.532451868057251, 13.934783935546875 ], [ -0.5523176193237306, 19.844005584716797, 17.932012557983402 ], [ 0.08199389278888698, 7.570193767547607, 13.93478298187256 ], [ 7.528749465942382, 10.05123519897461, 22.280536651611328 ], [ 7.591979026794434, 10.640785217285156, 21.050125122070316 ], [ 0.039335168898105594, 9.667959213256836, 22.772459030151367 ], [ 6.585925579071044, 9.992959022521973, 22.842878341674805 ], [ 0.7815007567405703, 14.215176582336424, 21.950250625610355 ], [ 0.24149176478385925, 10.695178985595703, 20.6767520904541 ], [ 0.5762011408805845, 13.384333610534668, 21.431337356567386 ] ], "chemical_formula_anonymous": "AB2C4D8E16F48", "chemical_formula_descriptive": "Sr8Ca16Si48C2H4O1", "chemical_formula_reduced": "C2Ca16H4OSi48Sr8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "O", "Si", "Sr" ], "elements_ratios": [ 0.02531645569620253, 0.20253164556962025, 0.05063291139240506, 0.012658227848101266, 0.6075949367088608, 0.10126582278481013 ], "immutable_id": "oc20-1304768", "lattice_vectors": [ [ 8.391274452209473, 0, 0 ], [ -1.2686231136322021, 24.547624588012695, 3.9972288608551025 ], [ 0, 0, 31.97783088684082 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 79, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ostar" } ]
[]
[]
[]
[]
[]
C2H4Ogas + star -> C2H4Ostar
[ 1, 2, 0 ]
{ "shift": 0.021, "sites_coords": [ [ 0.12, 11.02, 20.5 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.371506
[]
[]
[ { "cartesian_site_positions": [ [ 2.10142175, 3.84836775, 16.24866395 ], [ 2.10142175, 1.28278928, 13.68308538 ], [ 2.10142175, 6.41394622, 18.81424217 ], [ 5.96594753, 6.41394622, 16.24866372 ], [ 5.96594753, 3.84836775, 18.8142424 ], [ 5.96594753, 1.28278928, 16.24866382 ], [ 2.1106897, 3.86371373, 21.39245024 ], [ 2.10142175, 1.28278928, 18.81424227 ], [ 2.17669361, 6.50391321, 23.77184594 ], [ 5.96594753, 6.41394622, 21.37982098 ], [ 5.77289885, 3.92166546, 23.56502914 ], [ 5.94006709, 1.26152904, 21.23661803 ], [ 0, 5.13115703, 17.53145307 ], [ 0, 2.56557847, 14.96587447 ], [ 0, 0, 17.53145315 ], [ 0, 5.13115703, 14.96587463 ], [ 0, 2.56557847, 17.53145292 ], [ 0, 0, 14.9658747 ], [ 0.0265343, 5.05427156, 22.94361106 ], [ 0, 2.56557847, 20.09703173 ], [ -0.01341321, -0.18071997, 22.6924232 ], [ 0, 5.13115703, 20.09703152 ], [ -0.11000576, 2.40810804, 22.9054918 ], [ 0, 0, 20.0970316 ], [ 4.92483029, 3.84836775, 16.24866395 ], [ 4.92483029, 1.28278928, 13.68308538 ], [ 4.92483029, 6.41394622, 18.81424217 ], [ 3.14253899, 6.41394622, 16.24866372 ], [ 3.14253899, 3.84836775, 18.8142424 ], [ 3.14253899, 1.28278928, 16.24866382 ], [ 4.88671133, 3.85057402, 21.2454877 ], [ 4.92483029, 1.28278928, 18.81424227 ], [ 5.1307465, 6.40307104, 23.99263871 ], [ 3.14253899, 6.41394622, 21.37982098 ], [ 3.13859001, 4.0642992, 24.0277654 ], [ 3.07395288, 1.31588608, 21.42540369 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "As12Ge12Nb12", "chemical_formula_reduced": "AsGeNb", "dimension_types": [ 1, 1, 0 ], "elements": [ "As", "Ge", "Nb" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-892300", "lattice_vectors": [ [ 8.06736928, 0, 0 ], [ 0, 7.6967355, 2.5655785 ], [ 0, 0, 35.918099 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As" ], "system_name": "star" } ]
[ -219.77356673 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.473101615905762, 1.7618575096130373, 24.22547149658203 ], [ 4.874911785125732, 2.303406000137329, 22.863239288330078 ], [ 4.3777008056640625, 0.7066316604614258, 24.374792098999023 ], [ 4.224333763122559, 2.6563305854797368, 25.299915313720703 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H1O1", "chemical_formula_reduced": "C2HO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-21", "lattice_vectors": [ [ 8.06736946105957, 0, 0 ], [ 0, 7.696735382080078, 2.5655784606933594 ], [ 0, 0, 35.91809844970703 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O" ], "system_name": "C2HOgas" } ]
[ -25.245 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.10142183303833, 3.848367691040039, 16.24866485595703 ], [ 2.10142183303833, 1.28278923034668, 13.683085441589355 ], [ 2.10142183303833, 6.413946151733398, 18.814241409301758 ], [ 5.96594762802124, 6.413946151733398, 16.2486629486084 ], [ 5.96594762802124, 3.848367691040039, 18.81424331665039 ], [ 5.96594762802124, 1.28278923034668, 16.2486629486084 ], [ 2.1373944282531734, 3.8775570392608647, 21.320196151733402 ], [ 2.10142183303833, 1.28278923034668, 18.814241409301758 ], [ 2.177051544189453, 6.526132106781007, 23.742206573486328 ], [ 5.96594762802124, 6.413946151733398, 21.379821777343754 ], [ 5.919550895690918, 3.648016929626465, 23.690763473510742 ], [ 5.941730499267578, 1.2749930620193481, 21.411134719848633 ], [ 0, 5.13115692138672, 17.531452178955078 ], [ 0, 2.56557846069336, 14.965874671936035 ], [ 0, 0, 17.53145408630371 ], [ 0, 5.13115692138672, 14.965874671936035 ], [ 0, 2.56557846069336, 17.531452178955078 ], [ 0, 0, 14.965874671936037 ], [ 0.04095803201198578, 5.042637348175049, 22.928045272827152 ], [ 0, 2.56557846069336, 20.097032546997074 ], [ 0.009298691526055336, -0.19999858736991885, 22.716054916381836 ], [ 0, 5.13115692138672, 20.097030639648438 ], [ 0.2800414562225341, 2.4129855632781982, 22.78909492492676 ], [ 0, 0, 20.09703254699707 ], [ 4.924830436706543, 3.848367691040039, 16.24866485595703 ], [ 4.924830436706543, 1.28278923034668, 13.683085441589355 ], [ 4.924830436706543, 6.413946151733398, 18.814241409301758 ], [ 3.1425390243530273, 6.413946151733398, 16.2486629486084 ], [ 3.1425390243530273, 3.848367691040039, 18.81424331665039 ], [ 3.1425390243530273, 1.28278923034668, 16.2486629486084 ], [ 4.904320240020752, 3.8914439678192143, 21.28253173828125 ], [ 4.924830436706543, 1.28278923034668, 18.814241409301758 ], [ 5.008615970611572, 6.182095527648926, 23.986635208129883 ], [ 3.1425390243530273, 6.413946151733398, 21.379821777343754 ], [ 3.142435550689697, 4.103057861328125, 23.91700553894043 ], [ 3.0104644298553467, 1.3217982053756716, 21.42608642578125 ], [ 5.206740379333496, 1.590545892715454, 24.715158462524414 ], [ 5.41379451751709, 1.4179602861404421, 23.360980987548828 ], [ 4.351488113403319, 1.202048659324646, 25.295227050781254 ], [ 6.043229579925537, 2.450063943862915, 25.366857528686523 ] ], "chemical_formula_anonymous": "ABC2D12E12F12", "chemical_formula_descriptive": "Nb12Ge12As12C2H1O1", "chemical_formula_reduced": "As12C2Ge12HNb12O", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "Ge", "H", "Nb", "O" ], "elements_ratios": [ 0.3, 0.05, 0.3, 0.025, 0.3, 0.025 ], "immutable_id": "oc20-892300", "lattice_vectors": [ [ 8.06736946105957, 0, 0 ], [ 0, 7.696735382080078, 2.5655784606933594 ], [ 0, 0, 35.91809844970703 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 40, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "C", "C", "H", "O" ], "system_name": "C2HOstar" } ]
[]
[]
[]
[]
[]
C2HOgas + star -> C2HOstar
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 4.87, 2.3, 22.86 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.752897
[]
[]
[ { "cartesian_site_positions": [ [ 1.8337231, 1.61110459, 15.96087719 ], [ 5.75235857, 1.00215536, 13.02065948 ], [ -2.20629237, 6.04677217, 17.94677057 ], [ 1.7123431, 5.43782294, 15.00655287 ], [ 1.28309927, 8.38817078, 18.17404209 ], [ -3.24679229, 7.77922155, 16.3083876 ], [ 0.98538802, 7.79499538, 15.83335011 ], [ -2.93324746, 8.40394461, 18.77356816 ], [ 2.53517138, 2.84669473, 20.81778591 ], [ 6.36361465, 2.22005382, 17.82653168 ], [ -1.63520709, 7.27617687, 23.03340927 ], [ 2.32359918, 6.6557214, 19.81242506 ], [ 6.22370717, 1.22129451, 22.06783095 ], [ 1.57319862, 0.47286703, 20.2156334 ], [ 5.77698543, 0.55497187, 19.69443106 ], [ 1.68254924, 1.17199813, 22.7625993 ], [ -0.94056651, 8.09158303, 17.26759016 ], [ 2.97806896, 7.4826338, 14.32737245 ], [ 6.53163895, 3.23192903, 13.70544392 ], [ 2.61300348, 3.84087826, 16.64566163 ], [ -1.62324515, 3.8169985, 17.08871248 ], [ 2.29539033, 3.20804927, 14.14849477 ], [ 0.27692835, 3.52446376, 15.67400355 ], [ 4.80681999, 4.13341299, 17.53965836 ], [ 3.86775913, 0.72786986, 21.27344142 ], [ 7.77672293, 0.16643061, 18.19441526 ], [ -1.305632, 4.44982749, 19.58587934 ], [ 3.19568038, 5.21344397, 21.53319731 ], [ -1.01499985, 5.10643948, 21.99544968 ], [ 2.9066464, 4.42594773, 18.95436697 ], [ 0.88818451, 4.74236222, 20.47987607 ], [ 5.35078053, 5.25588158, 21.85337797 ], [ 7.41000538, 1.11780023, 15.37664571 ], [ 2.88011383, 0.50885099, 13.51099123 ], [ 4.57817819, 2.09471041, 15.48925676 ], [ 0.65954271, 2.70365964, 18.42947447 ], [ 0.56884185, 5.56316634, 17.71635766 ], [ 4.48747732, 4.95421711, 14.77613995 ], [ 3.3386956, 6.54007653, 17.11649418 ], [ -1.19119595, 5.9311273, 15.25083969 ], [ -0.40172621, 2.38754549, 21.19648617 ], [ 3.49136991, 1.72674946, 18.31686342 ], [ 5.22553017, 3.31463508, 20.25607812 ], [ 1.10900035, 4.29675549, 22.81105669 ], [ 1.06816674, 7.05405199, 22.39442421 ], [ 5.10577006, 6.15792992, 19.56906282 ], [ 3.90252584, 7.71003507, 21.83551943 ], [ -0.57993988, 7.14902576, 20.05671189 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Al16Fe16Nb16", "chemical_formula_reduced": "AlFeNb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Fe", "Nb" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-1661278", "lattice_vectors": [ [ 8.44852703, 0, -1.07456322 ], [ -4.1697344, 8.5252894, 0.9660053 ], [ 0, 0, 33.74966397 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb" ], "system_name": "star" } ]
[ -322.81016157 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.603757858276367, 3.3229284286499023, 22.370983123779297 ], [ 3.9549558162689213, 4.012385845184326, 23.11004066467285 ], [ 3.783690929412842, 2.2747592926025395, 22.48873519897461 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C1H2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-9", "lattice_vectors": [ [ 8.448527336120605, 0, -1.0745632648468018 ], [ -4.169734477996826, 8.525289535522461, 0.9660053253173828 ], [ 0, 0, 33.749664306640625 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H" ], "system_name": "CH2gas" } ]
[ -14.236 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.833723068237305, 1.6111046075820923, 15.960877418518066 ], [ 5.752358436584473, 1.0021553039550781, 13.020659446716309 ], [ -2.2062923908233647, 6.046772003173828, 17.94676971435547 ], [ 1.712343096733093, 5.4378228187561035, 15.006552696228027 ], [ 1.2830992937088022, 8.388171195983887, 18.174041748046875 ], [ -3.2467923164367676, 7.779221534729004, 16.308387756347656 ], [ 0.9853880405426032, 7.794995307922363, 15.833350181579588 ], [ -2.9332475662231445, 8.403944969177246, 18.773569107055664 ], [ 2.4299981594085693, 2.844822406768799, 20.772602081298828 ], [ 6.363614559173584, 2.2200539112091064, 17.8265323638916 ], [ -1.4834942817687988, 7.380796909332275, 23.03818130493164 ], [ 2.323599100112915, 6.655721187591553, 19.812425613403317 ], [ 6.361896514892578, 1.0148446559906006, 22.087316513061523 ], [ 1.5697814226150513, 0.46435853838920593, 20.211713790893555 ], [ 5.791128158569337, 0.540151834487915, 19.698497772216793 ], [ 1.6628913879394531, 1.2062162160873413, 22.742750167846676 ], [ -0.9405665397644043, 8.091583251953125, 17.267589569091797 ], [ 2.978069067001343, 7.482633590698242, 14.327372550964354 ], [ 6.531639099121095, 3.231929063796997, 13.705444335937498 ], [ 2.6130034923553467, 3.840878248214722, 16.645662307739258 ], [ -1.623245120048523, 3.8169984817504883, 17.088712692260742 ], [ 2.2953903675079346, 3.2080492973327637, 14.148494720458984 ], [ 0.27692836523056025, 3.5244636535644536, 15.674003601074219 ], [ 4.806819915771484, 4.133412837982178, 17.539657592773434 ], [ 3.8888380527496347, 0.8049290776252747, 21.21270751953125 ], [ 7.77823543548584, 0.1650996506214142, 18.18500518798828 ], [ -1.3056319952011108, 4.449827671051025, 19.585880279541016 ], [ 3.155181646347046, 5.13303565979004, 21.558557510375977 ], [ -1.0613278150558472, 5.1592793464660645, 21.9692440032959 ], [ 2.906646490097047, 4.425947666168213, 18.95436668395996 ], [ 0.8881844878196721, 4.742362022399902, 20.479875564575195 ], [ 5.472583293914797, 5.473160266876222, 21.979925155639645 ], [ 7.410005569458008, 1.117800235748291, 15.376646041870115 ], [ 2.8801138401031494, 0.5088509917259216, 13.510991096496582 ], [ 4.57817840576172, 2.094710350036621, 15.489256858825684 ], [ 0.6595427393913268, 2.7036595344543457, 18.429473876953125 ], [ 0.568841874599457, 5.56316614151001, 17.71635818481445 ], [ 4.4874773025512695, 4.954216957092285, 14.776140213012695 ], [ 3.3386955261230478, 6.540076732635498, 17.11649513244629 ], [ -1.1911959648132324, 5.931127071380616, 15.250839233398436 ], [ -0.43931809067726135, 2.4251465797424316, 21.168987274169922 ], [ 3.4913699626922603, 1.7267494201660156, 18.316864013671875 ], [ 5.143822193145752, 3.251361608505249, 20.550155639648438 ], [ 0.9613645672798158, 4.255275726318359, 22.820241928100582 ], [ 1.1854562759399414, 6.961256504058838, 22.36992645263672 ], [ 5.105087280273438, 6.090328693389893, 19.561107635498047 ], [ 3.9919762611389165, 7.673519611358643, 21.815746307373047 ], [ -0.5799399018287659, 7.149025917053223, 20.056711196899414 ], [ 4.383448123931886, 4.06156063079834, 22.636268615722656 ], [ 4.3097562789917, 3.978746175765991, 23.739629745483395 ], [ 4.56144905090332, 2.901293992996216, 22.420276641845703 ] ], "chemical_formula_anonymous": "AB2C16D16E16", "chemical_formula_descriptive": "Al16Fe16Nb16C1H2", "chemical_formula_reduced": "Al16CFe16H2Nb16", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "C", "Fe", "H", "Nb" ], "elements_ratios": [ 0.3137254901960784, 0.0196078431372549, 0.3137254901960784, 0.0392156862745098, 0.3137254901960784 ], "immutable_id": "oc20-1661278", "lattice_vectors": [ [ 8.448527336120605, 0, -1.0745632648468018 ], [ -4.169734477996826, 8.525289535522461, 0.9660053253173828 ], [ 0, 0, 33.749664306640625 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 51, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "C", "H", "H" ], "system_name": "CH2star" } ]
[]
[]
[]
[]
[]
CH2gas + star -> CH2star
[ 2, 0, 1 ]
{ "shift": 0.106, "sites_coords": [ [ 3.6, 3.32, 22.37 ] ], "top": false }
oc20-is2re_all_val_id_data
-4.078323
[]
[]
[ { "cartesian_site_positions": [ [ 9.50883365, 13.20276016, 16.3911759 ], [ 9.55022062, 3.99262584, 11.85511445 ], [ 9.55022062, 8.63610872, 14.17224442 ], [ 0.84945746, 3.07015264, 13.70373249 ], [ 0.84945746, 7.71363566, 16.02086241 ], [ 0.88751914, 12.23903653, 18.19519128 ], [ 6.23283782, 1.49137866, 16.62338794 ], [ 6.07692407, 6.06979589, 18.79673051 ], [ 6.23283782, 10.77834441, 9.63506922 ], [ 4.16684026, 0.73280875, 18.14354689 ], [ 3.9879839, 5.28110961, 20.34067966 ], [ 4.16684026, 10.0197745, 11.15522852 ], [ 1.48219831, 0.15456125, 16.69231766 ], [ 1.48311296, 4.83269097, 19.01024966 ], [ 1.48219831, 9.44152701, 9.70399929 ], [ 8.91747977, 13.91454619, 12.36273527 ], [ 8.93718726, 4.59406837, 19.39053454 ], [ 8.91747977, 9.27106331, 10.0456053 ], [ 0.19088776, 1.59060678, 19.27873912 ], [ 0.19088776, 6.23408966, 9.97329078 ], [ 0.19088776, 10.87757267, 12.2904207 ], [ 10.20879032, 2.91421742, 16.62624931 ], [ 10.38673204, 7.61760012, 18.9087666 ], [ 10.20879032, 12.20118332, 9.63793089 ], [ 8.44441131, 11.44486582, 14.20658879 ], [ 8.49554788, 2.22615439, 21.04074748 ], [ 8.44441131, 6.8013828, 11.88945886 ], [ 1.95526677, 0.14293657, 13.61027605 ], [ 1.95526677, 4.78641945, 15.92740602 ], [ 2.10399517, 9.43760322, 18.36366547 ], [ 7.45622402, 13.65306219, 9.83373189 ], [ 7.45622402, 4.3660963, 16.82205031 ], [ 7.61773393, 9.33167191, 18.7556506 ], [ 2.94345406, 11.90699899, 13.33280809 ], [ 2.97712916, 2.74976569, 20.32057367 ], [ 2.94345406, 7.26351597, 11.01567817 ], [ 4.35038158, 13.27959174, 10.67808501 ], [ 4.35038158, 3.99262584, 17.66640343 ], [ 4.72721371, 8.12422198, 19.97328133 ], [ 6.0492965, 12.35711853, 12.52670305 ], [ 6.09021892, 3.05191476, 19.53454089 ], [ 6.0492965, 7.71363566, 10.20957308 ], [ 1.03299878, 10.77834441, 15.44635855 ], [ 0.82000203, 1.24951361, 22.05751299 ], [ 1.03299878, 6.13486154, 13.12922858 ], [ 9.3666793, 0.73280875, 12.33225791 ], [ 9.3666793, 5.37629163, 14.64938788 ], [ 9.48997186, 10.02668331, 16.93612706 ], [ 6.68203735, 9.44152701, 15.51528862 ], [ 6.34507145, -0.28659753, 22.4621567 ], [ 6.68203735, 4.79804413, 13.19815865 ], [ 3.8010268, 13.64173855, 18.09365463 ], [ 3.71764073, 4.62758043, 13.53976466 ], [ 3.71764073, 9.27106331, 15.85689463 ], [ 5.3907268, 1.59060678, 13.46744979 ], [ 5.3907268, 6.23408966, 15.78457976 ], [ 5.18185259, 10.82412683, 18.155037 ], [ 5.00895128, 12.20118332, 15.44922022 ], [ 5.00895128, 2.91421742, 10.81495998 ], [ 5.00895128, 7.55770044, 13.1320899 ], [ 3.24457227, 2.15789993, 15.38361822 ], [ 3.24457227, 6.8013828, 17.70074819 ], [ 3.24457227, 11.44486582, 8.39529981 ], [ 7.15510581, 0.14293657, 19.42156503 ], [ 7.15510581, 4.78641945, 10.11611669 ], [ 7.15510581, 9.42990233, 12.43324666 ], [ 2.25638498, 13.65306219, 15.64502087 ], [ 2.25638498, 4.3660963, 11.01076098 ], [ 2.25638498, 9.00957918, 13.32789095 ], [ 8.1432931, 2.62003309, 14.50983718 ], [ 8.1432931, 7.26351597, 16.82696715 ], [ 8.1432931, 11.90699899, 7.52151877 ], [ 2.1604546, 11.84624649, 10.75120604 ], [ 2.1604546, 2.5592806, 17.73952446 ], [ 2.27195319, 7.28407439, 20.12238795 ], [ 8.23922348, 11.55371668, 11.33743003 ], [ 8.23922348, 2.26675078, 18.32574845 ], [ 8.12133023, 7.04595482, 19.9178601 ], [ 0.32757904, 12.87452605, 14.04492668 ], [ 0.39681896, 3.61652016, 21.05208875 ], [ 0.32757904, 8.23104317, 11.72779671 ], [ 10.07209904, 0.87337422, 14.84984212 ], [ 10.07209904, 5.51685724, 17.16697204 ], [ 10.18246208, 10.20889052, 19.44562728 ], [ 7.36240031, 11.59873599, 16.76277713 ], [ 7.36029364, 2.5592806, 11.92823513 ], [ 7.36029364, 7.20276347, 14.2453651 ], [ 3.03938444, 2.26675078, 12.51445912 ], [ 3.03938444, 6.91023366, 14.83158909 ], [ 3.00801974, 11.47534662, 17.0059204 ], [ 5.52741808, 3.58756015, 15.22195612 ], [ 5.52741808, 8.23104317, 17.53908604 ], [ 5.52741808, 12.87452605, 8.23363735 ], [ 4.86580242, 0.92964683, 20.69320411 ], [ 4.87226, 5.51685724, 11.35568271 ], [ 4.87226, 10.16034012, 13.67281268 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Nb72Si24", "chemical_formula_reduced": "Nb3Si", "dimension_types": [ 1, 1, 0 ], "elements": [ "Nb", "Si" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-504342", "lattice_vectors": [ [ 10.39967808, 0, 0 ], [ 0, 13.93044877, -4.67118845 ], [ 0, 0, 34.86773527 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 96, "species": [ { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -804.48579494 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.377593517303467, 9.576637268066406, 22.191398620605465 ], [ 4.383164405822754, 11.085535049438477, 22.37469100952148 ], [ 4.395296573638916, 11.504853248596191, 23.359031677246094 ], [ 4.388489723205566, 8.723487854003906, 23.32648277282715 ], [ 4.372268199920654, 11.93868350982666, 21.239606857299805 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H1O2", "chemical_formula_reduced": "C2HO2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.2, 0.4 ], "immutable_id": "oc20-22", "lattice_vectors": [ [ 10.399678230285645, 0, 0 ], [ 0, 13.930448532104492, -4.6711883544921875 ], [ 0, 0, 34.86773681640625 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O", "O" ], "system_name": "C2HO2gas" } ]
[ -32.449 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 9.526642799377441, 13.20840072631836, 16.351787567138672 ], [ 9.550220489501953, 3.9926259517669678, 11.855113983154297 ], [ 9.550220489501953, 8.6361083984375, 14.172244071960447 ], [ 0.8494574427604675, 3.070152521133423, 13.70373249053955 ], [ 0.8494574427604675, 7.713635444641113, 16.020862579345703 ], [ 0.9799054265022278, 12.277325630187988, 18.204469680786133 ], [ 6.232837677001953, 1.491378664970398, 16.623388290405273 ], [ 6.040338993072509, 6.081274032592773, 18.857297897338864 ], [ 6.232837677001953, 10.778344154357908, 9.635068893432617 ], [ 4.166840076446533, 0.7328087687492371, 18.14354705810547 ], [ 4.043644428253174, 5.279495716094971, 20.37653923034668 ], [ 4.166840076446533, 10.019774436950682, 11.155228614807129 ], [ 1.4821983575820923, 0.15456125140190125, 16.692317962646484 ], [ 1.4883425235748293, 4.829281806945801, 19.005210876464844 ], [ 1.4821983575820923, 9.441527366638184, 9.703999519348143 ], [ 8.917479515075684, 13.914546012878418, 12.362734794616697 ], [ 8.948966979980469, 4.581459045410156, 19.38482856750488 ], [ 8.917479515075684, 9.271062850952148, 10.045605659484862 ], [ 0.19088774919509885, 1.5906068086624143, 19.27873992919922 ], [ 0.19088774919509885, 6.234089851379394, 9.97329044342041 ], [ 0.19088774919509885, 10.877573013305664, 12.290420532226562 ], [ 10.20879077911377, 2.914217472076416, 16.626249313354492 ], [ 0.002889238530769944, 7.617001533508301, 18.91007614135742 ], [ 10.20879077911377, 12.201183319091797, 9.63793087005615 ], [ 8.444411277770996, 11.444866180419922, 14.206588745117186 ], [ 8.507810592651367, 2.305833578109741, 21.095790863037106 ], [ 8.444411277770996, 6.801383018493652, 11.889458656311033 ], [ 1.9552667140960696, 0.14293657243251798, 13.610276222229004 ], [ 1.9552667140960696, 4.78641939163208, 15.927406311035154 ], [ 2.0949130058288574, 9.438660621643066, 18.31899070739746 ], [ 7.456223964691162, 13.653061866760252, 9.833731651306152 ], [ 7.456223964691162, 4.36609649658203, 16.82205009460449 ], [ 7.672180175781251, 9.325209617614746, 18.7525634765625 ], [ 2.9434540271759033, 11.906998634338379, 13.332808494567871 ], [ 2.982969045639038, 2.753965139389038, 20.32343292236328 ], [ 2.9434540271759033, 7.263515949249267, 11.015678405761719 ], [ 4.350381374359131, 13.27959156036377, 10.678085327148436 ], [ 4.350381374359131, 3.9926259517669678, 17.66640281677246 ], [ 4.625011920928955, 8.405271530151365, 20.0086669921875 ], [ 6.0492963790893555, 12.357118606567383, 12.526702880859373 ], [ 6.085224628448486, 3.0385353565216064, 19.58856964111328 ], [ 6.0492963790893555, 7.713635444641113, 10.20957279205322 ], [ 1.03299880027771, 10.778344154357908, 15.446358680725096 ], [ 0.8489783406257628, 1.228302001953125, 22.126379013061523 ], [ 1.03299880027771, 6.134861469268799, 13.129228591918944 ], [ 9.366679191589355, 0.7328087687492371, 12.332258224487305 ], [ 9.366679191589355, 5.376291751861572, 14.649388313293455 ], [ 9.476024627685547, 10.047727584838865, 16.93499183654785 ], [ 6.682037353515625, 9.441527366638184, 15.515288352966307 ], [ 6.93296241760254, 0.22932569682598114, 22.09503173828125 ], [ 6.682037353515625, 4.798044204711914, 13.198158264160154 ], [ 3.6260018348693848, 13.617499351501463, 18.132457733154297 ], [ 3.7176406383514404, 4.627580642700195, 13.539764404296873 ], [ 3.7176406383514404, 9.271062850952148, 15.856894493103026 ], [ 5.390726566314697, 1.5906068086624143, 13.467450141906738 ], [ 5.390726566314697, 6.234089851379394, 15.784580230712889 ], [ 5.1294941902160645, 10.813281059265135, 18.351211547851562 ], [ 5.008951187133789, 12.201183319091797, 15.449220657348631 ], [ 5.008951187133789, 2.914217472076416, 10.814959526062012 ], [ 5.008951187133789, 7.557700634002685, 13.132089614868162 ], [ 3.244572162628174, 2.157899856567383, 15.383618354797362 ], [ 3.244572162628174, 6.801383018493652, 17.700748443603516 ], [ 3.244572162628174, 11.444866180419922, 8.395299911499022 ], [ 7.1551055908203125, 0.14293657243251798, 19.421564102172848 ], [ 7.1551055908203125, 4.78641939163208, 10.116116523742676 ], [ 7.1551055908203125, 9.429902076721191, 12.433246612548826 ], [ 2.256385087966919, 13.653061866760252, 15.645020484924315 ], [ 2.256385087966919, 4.36609649658203, 11.010761260986328 ], [ 2.256385087966919, 9.009578704833984, 13.32789134979248 ], [ 8.143293380737305, 2.620033025741577, 14.509837150573729 ], [ 8.143293380737305, 7.263515949249267, 16.826967239379883 ], [ 8.143293380737305, 11.906998634338379, 7.521518707275391 ], [ 2.160454511642456, 11.846246719360352, 10.751206398010254 ], [ 2.160454511642456, 2.5592806339263916, 17.739524841308594 ], [ 2.283466100692749, 7.271526813507079, 20.11896514892578 ], [ 8.23922348022461, 11.553716659545898, 11.337430000305176 ], [ 8.23922348022461, 2.2667508125305176, 18.325748443603516 ], [ 8.155353546142578, 7.015928268432617, 19.86147880554199 ], [ 0.3275790512561798, 12.874526023864746, 14.04492664337158 ], [ 0.46958863735198975, 3.597071647644043, 21.0826358795166 ], [ 0.3275790512561798, 8.231042861938477, 11.727796554565428 ], [ 10.072098731994629, 0.8733742237091063, 14.849842071533201 ], [ 10.072098731994629, 5.516857147216797, 17.166971206665036 ], [ 10.193732261657715, 10.219202041625977, 19.435598373413082 ], [ 7.312719345092773, 11.668079376220703, 16.796485900878906 ], [ 7.360293865203857, 2.5592806339263916, 11.928235054016112 ], [ 7.360293865203857, 7.202763557434082, 14.245365142822266 ], [ 3.039384365081787, 2.2667508125305176, 12.514458656311033 ], [ 3.039384365081787, 6.910233497619629, 14.831588745117188 ], [ 3.0314471721649165, 11.465594291687012, 16.96814727783203 ], [ 5.527418136596681, 3.5875601768493652, 15.221956253051758 ], [ 5.527418136596681, 8.231042861938477, 17.539085388183594 ], [ 5.527418136596681, 12.874526023864746, 8.233637809753418 ], [ 4.796882152557373, 0.8946040868759155, 20.740345001220703 ], [ 4.872260093688965, 5.516857147216797, 11.355682373046875 ], [ 4.872260093688965, 10.160340309143066, 13.672812461853027 ], [ 5.057659149169922, 10.519999504089355, 20.598243713378906 ], [ 5.344360828399658, 11.881027221679688, 20.6120662689209 ], [ 6.021241664886475, 12.371790885925293, 21.325902938842773 ], [ 5.42657995223999, 9.60262680053711, 21.51361083984375 ], [ 4.787484645843506, 12.702289581298826, 19.64768028259277 ] ], "chemical_formula_anonymous": "AB2C2D24E72", "chemical_formula_descriptive": "Nb72Si24C2H1O2", "chemical_formula_reduced": "C2HNb72O2Si24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Nb", "O", "Si" ], "elements_ratios": [ 0.019801980198019802, 0.009900990099009901, 0.7128712871287128, 0.019801980198019802, 0.2376237623762376 ], "immutable_id": "oc20-577357", "lattice_vectors": [ [ 10.399678230285645, 0, 0 ], [ 0, 13.930448532104492, -4.6711883544921875 ], [ 0, 0, 34.86773681640625 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 101, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "O", "O" ], "system_name": "C2HO2star" } ]
[]
[]
[]
[]
[]
C2HO2gas + star -> C2HO2star
[ 2, 0, 1 ]
{ "shift": 0.032, "sites_coords": [ [ 4.38, 9.58, 22.19 ] ], "top": true }
oc20-is2re_all_val_id_data
-4.73374
[]
[]
[ { "cartesian_site_positions": [ [ 2.64647772, 8.92805918, 18.00402352 ], [ 2.64647772, 3.29242262, 21.36176822 ], [ 2.6468189, 3.9841464, 27.27402891 ], [ 2.64647772, 9.81608312, 23.88323077 ], [ 0.8821592, 2.34321394, 17.74906829 ], [ 0.88230349, 7.97943998, 27.37738726 ], [ 0.8821592, 7.09082656, 21.32871034 ], [ 0.88210797, 0.94120406, 24.74292795 ], [ 6.17511464, 8.92805918, 18.00402352 ], [ 6.17511464, 3.29242262, 21.36176822 ], [ 6.17499217, 3.98469847, 27.27213572 ], [ 6.17511464, 9.81608312, 23.88323077 ], [ 4.41079624, 2.34321394, 17.74906829 ], [ 4.41096889, 7.97920081, 27.37658608 ], [ 4.41079624, 7.09082656, 21.32871034 ], [ 4.41088008, 0.93912834, 24.74346694 ], [ 9.70375168, 8.92805918, 18.00402352 ], [ 9.70375168, 3.29242262, 21.36176822 ], [ 9.70363587, 3.98419667, 27.27439179 ], [ 9.70375168, 9.81608312, 23.88323077 ], [ 7.93943316, 2.34321394, 17.74906829 ], [ 7.93912543, 7.97899139, 27.37655539 ], [ 7.93943316, 7.09082656, 21.32871034 ], [ 7.93925976, 0.94124272, 24.74380669 ], [ 2.64647772, 5.3606681, 18.60820461 ], [ 2.64652821, 10.95753148, 28.01446847 ], [ 2.64647772, 0.77433511, 14.93247148 ], [ 2.64647772, 6.40997167, 24.3913204 ], [ 0.8821592, 5.91060502, 17.14488682 ], [ 0.8821592, 0.27496846, 20.50263151 ], [ 0.8821592, 10.49693801, 20.82062033 ], [ 0.8821592, 4.86130145, 24.17836503 ], [ 6.17511464, 5.3606681, 18.60820461 ], [ 6.17471302, 10.95870178, 28.01367353 ], [ 6.17511464, 0.77433511, 14.93247148 ], [ 6.17511464, 6.40997167, 24.3913204 ], [ 4.41079624, 5.91060502, 17.14488682 ], [ 4.41079624, 0.27496846, 20.50263151 ], [ 4.41079624, 10.49693801, 20.82062033 ], [ 4.41079624, 4.86130145, 24.17836503 ], [ 9.70375168, 5.3606681, 18.60820461 ], [ 9.70441531, 10.95824248, 28.01404473 ], [ 9.70375168, 0.77433511, 14.93247148 ], [ 9.70375168, 6.40997167, 24.3913204 ], [ 7.93943316, 5.91060502, 17.14488682 ], [ 7.93943316, 0.27496846, 20.50263151 ], [ 7.93943316, 10.49693801, 20.82062033 ], [ 7.93943316, 4.86130145, 24.17836503 ], [ 2.64647772, 10.11577207, 20.7842479 ], [ 2.64647772, 4.48013551, 24.1419926 ], [ 2.64647772, 6.06006514, 16.79236434 ], [ 2.64647772, 0.42442858, 20.15010903 ], [ 0.8821592, 1.15550105, 14.96884391 ], [ 0.8821592, 6.79113761, 24.42769283 ], [ 0.8821592, 5.21120798, 18.96072709 ], [ 0.88202836, 10.80705142, 28.34395419 ], [ 6.17511464, 10.11577207, 20.7842479 ], [ 6.17511464, 4.48013551, 24.1419926 ], [ 6.17511464, 6.06006514, 16.79236434 ], [ 6.17511464, 0.42442858, 20.15010903 ], [ 4.41079624, 1.15550105, 14.96884391 ], [ 4.41079624, 6.79113761, 24.42769283 ], [ 4.41079624, 5.21120798, 18.96072709 ], [ 4.41096921, 10.80696046, 28.34377115 ], [ 9.70375168, 10.11577207, 20.7842479 ], [ 9.70375168, 4.48013551, 24.1419926 ], [ 9.70375168, 6.06006514, 16.79236434 ], [ 9.70375168, 0.42442858, 20.15010903 ], [ 7.93943316, 1.15550105, 14.96884391 ], [ 7.93943316, 6.79113761, 24.42769283 ], [ 7.93943316, 5.21120798, 18.96072709 ], [ 7.9390292, 10.80696576, 28.34220758 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Co24N24Rb24", "chemical_formula_reduced": "CoNRb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "N", "Rb" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-1326205", "lattice_vectors": [ [ 10.58591088, 0, 0 ], [ 0, 11.27127312, 6.10110461 ], [ 0, 0, 38.44978123 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rb" ], "concentration": [ 1 ], "mass": null, "name": "Rb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ], "system_name": "star" } ]
[ -357.28969875 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.646477699279785, 7.712075710296631, 29.56961441040039 ], [ 2.646477699279785, 9.079232215881348, 30.233903884887695 ], [ 1.7728198766708374, 7.170825004577637, 29.867387771606445 ], [ 4.597919464111328, 6.5031137466430655, 30.2347354888916 ], [ 2.646477699279785, 8.95913028717041, 31.29714393615723 ], [ 1.7728198766708374, 9.620457649230955, 29.936084747314457 ], [ 3.5201356410980225, 9.620457649230955, 29.936084747314457 ], [ 3.805911540985108, 6.993780612945556, 29.96479034423828 ] ], "chemical_formula_anonymous": "AB2C5", "chemical_formula_descriptive": "C2H5O1", "chemical_formula_reduced": "C2H5O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.25, 0.625, 0.125 ], "immutable_id": "oc20-54", "lattice_vectors": [ [ 10.58591079711914, 0, 0 ], [ 0, 11.271272659301758, 6.101104736328125 ], [ 0, 0, 38.44977951049805 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 8, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H5Ogas" } ]
[ -39.153 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.646477699279785, 8.928059577941893, 18.0040225982666 ], [ 2.646477699279785, 3.292422533035278, 21.36176872253418 ], [ 2.1045899391174316, 3.630844831466675, 27.122863769531254 ], [ 2.646477699279785, 9.816082954406738, 23.883230209350586 ], [ 0.8821592330932618, 2.3432140350341797, 17.749069213867188 ], [ 0.8712900280952454, 7.533171653747558, 27.438018798828125 ], [ 0.8821592330932618, 7.090826511383056, 21.328710556030273 ], [ 1.3110134601593018, 9.502503395080565, 31.104665756225586 ], [ 6.175114631652832, 8.928059577941893, 18.0040225982666 ], [ 6.175114631652832, 3.292422533035278, 21.36176872253418 ], [ 6.578118801116943, 3.884385108947754, 27.26758193969727 ], [ 6.175114631652832, 9.816082954406738, 23.883230209350586 ], [ 4.410796165466309, 2.3432140350341797, 17.749069213867188 ], [ 4.365296840667725, 7.603867530822753, 27.480178833007812 ], [ 4.410796165466309, 7.090826511383056, 21.328710556030273 ], [ 4.415012836456299, 1.3029071092605589, 24.481403350830078 ], [ 9.703751564025879, 8.928059577941893, 18.0040225982666 ], [ 9.703751564025879, 3.292422533035278, 21.36176872253418 ], [ 9.302249908447266, 1.533372402191162, 24.729751586914062 ], [ 9.703751564025879, 9.816082954406738, 23.883230209350586 ], [ 7.9394330978393555, 2.3432140350341797, 17.749069213867188 ], [ 7.958676338195801, 7.948138713836669, 27.170673370361328 ], [ 7.9394330978393555, 7.090826511383056, 21.328710556030273 ], [ 7.131014823913575, 9.072694778442383, 31.19546508789063 ], [ 2.646477699279785, 5.360668182373047, 18.608203887939453 ], [ 2.646245002746582, 10.819283485412596, 27.94219970703125 ], [ 2.646477699279785, 0.7743350863456725, 14.93247127532959 ], [ 2.646477699279785, 6.409971714019775, 24.391321182250977 ], [ 0.8821592330932618, 5.910604953765869, 17.144886016845703 ], [ 0.8821592330932618, 0.27496844530105585, 20.50263214111328 ], [ 0.8821592330932618, 10.496937751770018, 20.820619583129883 ], [ 0.8821592330932618, 4.86130142211914, 24.17836570739746 ], [ 6.175114631652832, 5.360668182373047, 18.608203887939453 ], [ 6.176359176635742, 10.861719131469727, 27.9735050201416 ], [ 6.175114631652832, 0.7743350863456725, 14.93247127532959 ], [ 6.175114631652832, 6.409971714019775, 24.391321182250977 ], [ 4.410796165466309, 5.910604953765869, 17.144886016845703 ], [ 4.410796165466309, 0.27496844530105585, 20.50263214111328 ], [ 4.410796165466309, 10.496937751770018, 20.820619583129883 ], [ 4.410796165466309, 4.86130142211914, 24.17836570739746 ], [ 9.703751564025879, 5.360668182373047, 18.608203887939453 ], [ 9.705901145935059, 10.848132133483887, 27.969156265258793 ], [ 9.703751564025879, 0.7743350863456725, 14.93247127532959 ], [ 9.703751564025879, 6.409971714019775, 24.391321182250977 ], [ 7.9394330978393555, 5.910604953765869, 17.144886016845703 ], [ 7.9394330978393555, 0.27496844530105585, 20.50263214111328 ], [ 7.9394330978393555, 10.496937751770018, 20.820619583129883 ], [ 7.9394330978393555, 4.86130142211914, 24.17836570739746 ], [ 2.646477699279785, 10.115772247314453, 20.78424835205078 ], [ 2.646477699279785, 4.480135440826416, 24.141992568969727 ], [ 2.646477699279785, 6.060065269470215, 16.7923641204834 ], [ 2.646477699279785, 0.42442858219146723, 20.150108337402344 ], [ 0.8821592330932618, 1.1555010080337522, 14.968843460083008 ], [ 0.8821592330932618, 6.7911376953125, 24.42769241333008 ], [ 0.8821592330932618, 5.211207866668701, 18.96072769165039 ], [ 0.8840985298156738, 10.664557456970213, 28.284923553466797 ], [ 6.175114631652832, 10.115772247314453, 20.78424835205078 ], [ 6.175114631652832, 4.480135440826416, 24.141992568969727 ], [ 6.175114631652832, 6.060065269470215, 16.7923641204834 ], [ 6.175114631652832, 0.42442858219146723, 20.150108337402344 ], [ 4.410796165466309, 1.1555010080337522, 14.968843460083008 ], [ 4.410796165466309, 6.7911376953125, 24.42769241333008 ], [ 4.410796165466309, 5.211207866668701, 18.96072769165039 ], [ 4.409191131591797, 10.649277687072752, 28.270044326782227 ], [ 9.703751564025879, 10.115772247314453, 20.78424835205078 ], [ 9.703751564025879, 4.480135440826416, 24.141992568969727 ], [ 9.703751564025879, 6.060065269470215, 16.7923641204834 ], [ 9.703751564025879, 0.42442858219146723, 20.150108337402344 ], [ 7.9394330978393555, 1.1555010080337522, 14.968843460083008 ], [ 7.9394330978393555, 6.7911376953125, 24.42769241333008 ], [ 7.9394330978393555, 5.211207866668701, 18.96072769165039 ], [ 7.940038204193115, 10.755281448364258, 28.338092803955078 ], [ 2.8571715354919434, 5.615768909454345, 29.43931388854981 ], [ 3.0764384269714355, 6.2790608406066895, 30.797601699829105 ], [ 2.1862990856170654, 4.747517108917236, 29.667869567871094 ], [ 4.584479331970215, 4.587585449218749, 29.819602966308594 ], [ 3.6335380077362065, 5.642906188964844, 31.535255432128906 ], [ 2.093214750289917, 6.488433837890625, 31.266004562377933 ], [ 3.6448650360107426, 7.23437213897705, 30.743408203125 ], [ 4.176433086395264, 5.000001430511475, 29.020698547363285 ] ], "chemical_formula_anonymous": "AB2C5D24E24F24", "chemical_formula_descriptive": "Rb24Co24N24C2H5O1", "chemical_formula_reduced": "C2Co24H5N24ORb24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "H", "N", "O", "Rb" ], "elements_ratios": [ 0.025, 0.3, 0.0625, 0.3, 0.0125, 0.3 ], "immutable_id": "oc20-1326205", "lattice_vectors": [ [ 10.58591079711914, 0, 0 ], [ 0, 11.271272659301758, 6.101104736328125 ], [ 0, 0, 38.44977951049805 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rb" ], "concentration": [ 1 ], "mass": null, "name": "Rb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "H", "H", "H", "H", "H", "O" ], "system_name": "C2H5Ostar" } ]
[]
[]
[]
[]
[]
C2H5Ogas + star -> C2H5Ostar
[ 0, 1, 1 ]
{ "shift": 0.168, "sites_coords": [ [ 2.65, 7.71, 29.57 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.146079
[]
[]
[ { "cartesian_site_positions": [ [ 3.43105402, 2.89636724, 16.703568 ], [ 3.43105402, 11.92240498, 10.15481852 ], [ 1.14368467, 6.1296705, 15.22158622 ], [ 1.14368467, 15.15570824, 8.67283674 ], [ 1.14368467, 1.61665163, 13.42919319 ], [ 1.14368467, 10.64268937, 13.42919306 ], [ 3.43105402, 7.40938611, 11.94721168 ], [ 3.43105402, 16.43542385, 11.94721155 ], [ 3.43159878, 2.69272899, 23.32300219 ], [ 3.43105402, 11.92240498, 16.70356826 ], [ 1.14388935, 6.08821463, 21.7290605 ], [ 1.14368467, 15.15570824, 15.22158609 ], [ 1.14368467, 1.61665163, 19.97794293 ], [ 1.14364972, 10.78444871, 20.1275871 ], [ 3.43105402, 7.40938611, 18.49596103 ], [ 3.43175752, 16.52025073, 18.47781451 ], [ 8.00579271, 2.89636724, 16.703568 ], [ 8.00579271, 11.92240498, 10.15481852 ], [ 5.71842336, 6.1296705, 15.22158622 ], [ 5.71842336, 15.15570824, 8.67283674 ], [ 5.71842336, 1.61665163, 13.42919319 ], [ 5.71842336, 10.64268937, 13.42919306 ], [ 8.00579271, 7.40938611, 11.94721168 ], [ 8.00579271, 16.43542385, 11.94721155 ], [ 8.00633518, 2.6927243, 23.32306794 ], [ 8.00579271, 11.92240498, 16.70356826 ], [ 5.71862831, 6.08821518, 21.7290607 ], [ 5.71842336, 15.15570824, 15.22158609 ], [ 5.71842336, 1.61665163, 19.97794293 ], [ 5.71838923, 10.78444492, 20.12758926 ], [ 8.00579271, 7.40938611, 18.49596103 ], [ 8.00649658, 16.52025398, 18.47781451 ], [ 3.43105402, 4.26427571, 13.35504438 ], [ 3.43105402, 13.29031345, 13.35504425 ], [ 1.14368467, 4.76176203, 12.02136049 ], [ 1.14368467, 13.78779977, 12.02136035 ], [ 1.14368467, 0.24874316, 16.62941906 ], [ 1.14368467, 9.2747809, 16.62941932 ], [ 3.43105402, 8.77729458, 15.29573516 ], [ 3.43105402, 17.80333232, 8.74698568 ], [ 3.43105402, 4.26427571, 19.90379413 ], [ 3.43221536, 13.33754382, 19.60654717 ], [ 1.14368467, 4.76176203, 18.57010983 ], [ 1.14315538, 13.91748462, 18.4479025 ], [ 1.14368467, 0.24874316, 23.1781688 ], [ 1.14357076, 9.12371066, 22.99138877 ], [ 3.4311542, 8.68191861, 21.72769908 ], [ 3.43105402, 17.80333232, 15.29573503 ], [ 8.00579271, 4.26427571, 13.35504438 ], [ 8.00579271, 13.29031345, 13.35504425 ], [ 5.71842336, 4.76176203, 12.02136049 ], [ 5.71842336, 13.78779977, 12.02136035 ], [ 5.71842336, 0.24874316, 16.62941906 ], [ 5.71842336, 9.2747809, 16.62941932 ], [ 8.00579271, 8.77729458, 15.29573516 ], [ 8.00579271, 17.80333232, 8.74698568 ], [ 8.00579271, 4.26427571, 19.90379413 ], [ 8.00697107, 13.33753967, 19.60655221 ], [ 5.71842336, 4.76176203, 18.57010983 ], [ 5.71788217, 13.91749093, 18.44792064 ], [ 5.71842336, 0.24874316, 23.1781688 ], [ 5.71830899, 9.1237103, 22.99138654 ], [ 8.00588933, 8.68191879, 21.72769863 ], [ 8.00579271, 17.80333232, 15.29573503 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Sr32Zn32", "chemical_formula_reduced": "SrZn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Sr", "Zn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-480756", "lattice_vectors": [ [ 9.14947738, 0, 0 ], [ 0, 18.05207548, -6.54874961 ], [ 0, 0, 39.29249766 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ], "system_name": "star" } ]
[ -74.35941907 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.1436846256256104, 12.039196014404297, 22.300413131713864 ], [ 1.1436846256256104, 13.558955192565916, 22.273393630981445 ], [ 1.1436846256256104, 10.881178855895996, 24.39113044738769 ], [ 1.1436846256256104, 13.933477401733398, 23.275707244873043 ], [ 0.2700267732143402, 13.906577110290527, 21.76272583007812 ], [ 2.0173425674438477, 13.906577110290527, 21.76272583007812 ], [ 1.1436846256256104, 11.351168632507324, 23.542596817016598 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "C2H4O1", "chemical_formula_reduced": "C2H4O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ], "immutable_id": "oc20-45", "lattice_vectors": [ [ 9.149477005004883, 0, 0 ], [ 0, 18.05207633972168, -6.5487494468688965 ], [ 0, 0, 39.29249954223633 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ogas" } ]
[ -35.676 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.43105411529541, 2.8963673114776607, 16.70356750488281 ], [ 3.43105411529541, 11.922405242919922, 10.154818534851072 ], [ 1.1436846256256104, 6.1296706199646, 15.22158622741699 ], [ 1.1436846256256104, 15.155708312988281, 8.672836303710938 ], [ 1.1436846256256104, 1.6166516542434692, 13.429193496704102 ], [ 1.1436846256256104, 10.64268970489502, 13.429193496704102 ], [ 3.43105411529541, 7.409386157989502, 11.947211265563963 ], [ 3.43105411529541, 16.435422897338867, 11.947211265563963 ], [ 3.431863307952881, 2.672461986541748, 23.34564971923828 ], [ 3.43105411529541, 11.922405242919922, 16.70356750488281 ], [ 1.1447182893753054, 5.993217945098877, 21.69850158691406 ], [ 1.1436846256256104, 15.155708312988281, 15.22158622741699 ], [ 1.1436846256256104, 1.6166516542434692, 19.977943420410156 ], [ 1.1419944763183594, 11.009733200073242, 20.54885101318359 ], [ 3.43105411529541, 7.409386157989502, 18.4959602355957 ], [ 3.4341461658477783, 16.532516479492188, 18.474185943603516 ], [ 8.005792617797852, 2.8963673114776607, 16.70356750488281 ], [ 8.005792617797852, 11.922405242919922, 10.154818534851072 ], [ 5.718423366546631, 6.1296706199646, 15.22158622741699 ], [ 5.718423366546631, 15.155708312988281, 8.672836303710938 ], [ 5.718423366546631, 1.6166516542434692, 13.429193496704102 ], [ 5.718423366546631, 10.64268970489502, 13.429193496704102 ], [ 8.005792617797852, 7.409386157989502, 11.947211265563963 ], [ 8.005792617797852, 16.435422897338867, 11.947211265563963 ], [ 8.004255294799805, 2.6727776527404785, 23.3457088470459 ], [ 8.005792617797852, 11.922405242919922, 16.70356750488281 ], [ 5.717375755310059, 6.040650844573975, 21.73759269714355 ], [ 5.718423366546631, 15.155708312988281, 15.22158622741699 ], [ 5.718423366546631, 1.6166516542434692, 19.977943420410156 ], [ 5.718884468078613, 10.77165699005127, 20.15263175964355 ], [ 8.005792617797852, 7.409386157989502, 18.4959602355957 ], [ 8.002954483032227, 16.53253173828125, 18.474594116210934 ], [ 3.43105411529541, 4.264275550842285, 13.355044364929197 ], [ 3.43105411529541, 13.290313720703125, 13.355044364929197 ], [ 1.1436846256256104, 4.7617621421813965, 12.021360397338867 ], [ 1.1436846256256104, 13.787799835205078, 12.021360397338864 ], [ 1.1436846256256104, 0.24874316155910492, 16.629419326782227 ], [ 1.1436846256256104, 9.274781227111816, 16.629419326782223 ], [ 3.43105411529541, 8.777294158935547, 15.295735359191891 ], [ 3.43105411529541, 17.80333137512207, 8.746985435485838 ], [ 3.43105411529541, 4.264275550842285, 19.903793334960938 ], [ 3.454329490661621, 13.363452911376953, 19.594911575317383 ], [ 1.1436846256256104, 4.7617621421813965, 18.570110321044922 ], [ 1.1440227031707764, 13.914873123168945, 18.46231079101562 ], [ 1.1436846256256104, 0.24874316155910492, 23.178169250488278 ], [ 1.1431602239608765, 8.808813095092773, 23.13021469116211 ], [ 3.429179668426514, 8.588512420654297, 21.764925003051758 ], [ 3.43105411529541, 17.80333137512207, 15.295735359191893 ], [ 8.005792617797852, 4.264275550842285, 13.355044364929197 ], [ 8.005792617797852, 13.290313720703125, 13.355044364929197 ], [ 5.718423366546631, 4.7617621421813965, 12.021360397338867 ], [ 5.718423366546631, 13.787799835205078, 12.021360397338864 ], [ 5.718423366546631, 0.24874316155910492, 16.629419326782227 ], [ 5.718423366546631, 9.274781227111816, 16.629419326782223 ], [ 8.005792617797852, 8.777294158935547, 15.295735359191891 ], [ 8.005792617797852, 17.80333137512207, 8.746985435485838 ], [ 8.005792617797852, 4.264275550842285, 19.903793334960938 ], [ 7.984176635742188, 13.36336612701416, 19.596214294433594 ], [ 5.718423366546631, 4.7617621421813965, 18.570110321044922 ], [ 5.718750953674317, 13.932454109191895, 18.433937072753906 ], [ 5.718423366546631, 0.24874316155910492, 23.178169250488278 ], [ 5.720339298248291, 9.069684028625488, 23.01045799255371 ], [ 8.008208274841309, 8.577476501464844, 21.76198387145996 ], [ 8.005792617797852, 17.80333137512207, 15.295735359191893 ], [ 1.1168001890182495, 12.53100299835205, 22.874814987182617 ], [ 1.13515043258667, 14.024067878723145, 23.056591033935543 ], [ 1.0745770931243896, 12.480122566223145, 24.83342742919922 ], [ 1.162756085395813, 14.349153518676758, 24.122501373291012 ], [ 0.24663184583187106, 14.46682357788086, 22.568216323852536 ], [ 2.003885507583618, 14.453113555908203, 22.52461433410644 ], [ 1.0770186185836792, 11.869893074035645, 24.047780990600582 ] ], "chemical_formula_anonymous": "AB2C4D32E32", "chemical_formula_descriptive": "Sr32Zn32C2H4O1", "chemical_formula_reduced": "C2H4OSr32Zn32", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Sr", "Zn" ], "elements_ratios": [ 0.028169014084507043, 0.056338028169014086, 0.014084507042253521, 0.4507042253521127, 0.4507042253521127 ], "immutable_id": "oc20-480756", "lattice_vectors": [ [ 9.149477005004883, 0, 0 ], [ 0, 18.05207633972168, -6.5487494468688965 ], [ 0, 0, 39.29249954223633 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 71, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zn" ], "concentration": [ 1 ], "mass": null, "name": "Zn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ostar" } ]
[]
[]
[]
[]
[]
C2H4Ogas + star -> C2H4Ostar
[ 0, 2, 1 ]
{ "shift": 0.139, "sites_coords": [ [ 1.14, 12.04, 22.3 ] ], "top": true }
oc20-is2re_all_val_id_data
-3.920502
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.255392551422118, 4.25269079208374, 26.346908569335938 ], [ 7.255392551422119, 5.685771465301514, 26.853544235229492 ], [ 6.381734371185303, 3.748284101486206, 26.70355224609375 ], [ 8.129050254821777, 3.748284101486206, 26.70355224609375 ], [ 7.255392551422119, 5.685771465301514, 27.92354393005371 ], [ 6.38173484802246, 6.190147399902344, 26.496854782104492 ], [ 8.129050254821777, 6.190147399902344, 26.496854782104492 ] ], "chemical_formula_anonymous": "A2B5", "chemical_formula_descriptive": "C2H5", "chemical_formula_reduced": "C2H5", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.2857142857142857, 0.7142857142857143 ], "immutable_id": "oc20-52", "lattice_vectors": [ [ 11.512565612792969, 0, 0 ], [ -2.878141403198242, 8.308479309082031, 2.3499927520751953 ], [ 0, 0, 35.2498893737793 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H" ], "system_name": "C2H5gas" } ]
[ -31.948999999999998 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.026163229718804366, 4.321522235870361, 25.072328567504883 ], [ -0.0020667929202318083, 0.8318929076194763, 22.524084091186523 ], [ 3.334066142606961e-8, 7.576082229614258, 20.036745071411133 ], [ 2.878141641616821, 5.914386749267578, 22.386737823486328 ], [ 2.8781416416168213, 2.5909950733184814, 20.036745071411133 ], [ 3.134066170222147e-8, 4.25269079208374, 17.686752319335938 ], [ 2.934066322246388e-8, 0.9292992949485779, 15.336759567260742 ], [ 3.334066142606961e-8, 7.576082229614258, 12.986766815185547 ], [ 2.878141641616821, 5.914386749267578, 15.336759567260742 ], [ 2.8781416416168213, 2.5909950733184814, 12.986766815185547 ], [ 5.727508544921875, 4.318421363830566, 25.06414031982422 ], [ 5.755354404449463, 0.8314258456230164, 22.5297908782959 ], [ 5.756282806396485, 7.576082229614258, 20.036745071411133 ], [ 8.634424209594727, 5.914386749267578, 22.386737823486328 ], [ 8.634424209594727, 2.5909950733184814, 20.036745071411133 ], [ 5.756282806396484, 4.25269079208374, 17.686752319335938 ], [ 5.756282806396484, 0.9292992949485779, 15.336759567260742 ], [ 5.756282806396485, 7.576082229614258, 12.986766815185547 ], [ 8.634424209594727, 5.914386749267578, 15.336759567260742 ], [ 8.634424209594727, 2.5909950733184814, 12.986766815185547 ], [ 1.4390708208084106, 3.4218430519104004, 22.38673782348633 ], [ 1.4390708208084109, 0.0984514057636261, 20.036745071411136 ], [ 1.4273077249526975, 6.7160797119140625, 24.6929874420166 ], [ -1.439070701599121, 5.08353853225708, 20.036745071411133 ], [ 4.250093460083007, 1.9908649921417234, 24.6214542388916 ], [ 4.317212104797363, 3.4218430519104004, 22.38673782348633 ], [ 4.317212104797362, 0.0984514057636261, 20.036745071411136 ], [ -1.4301211833953857, 6.713313102722168, 24.702104568481445 ], [ 1.4390708208084102, 5.08353853225708, 20.036745071411133 ], [ 1.499707579612732, 1.9945523738861084, 24.619882583618164 ], [ 3.2340661784142974e-8, 5.914386749267578, 22.386737823486328 ], [ 3.034066156950616e-8, 2.5909950733184814, 20.036745071411133 ], [ 2.879836320877075, 0.8071826696395874, 22.42833709716797 ], [ 2.878141641616821, 7.576082229614258, 20.036745071411133 ], [ 2.8778502941131587, 4.389939308166504, 24.75066375732422 ], [ 1.4390708208084106, 3.4218430519104004, 15.336759567260742 ], [ 1.4390708208084109, 0.0984514057636261, 12.986766815185547 ], [ 1.4390708208084106, 6.745234489440918, 17.686752319335938 ], [ -1.439070701599121, 5.08353853225708, 12.986766815185547 ], [ 4.317212104797363, 1.760147213935852, 17.686752319335938 ], [ 4.317212104797363, 3.4218430519104004, 15.336759567260742 ], [ 4.317212104797362, 0.0984514057636261, 12.986766815185547 ], [ -1.439070701599121, 6.745234489440918, 17.686752319335938 ], [ 1.4390708208084102, 5.08353853225708, 12.986766815185547 ], [ 1.4390708208084109, 1.760147213935852, 17.686752319335938 ], [ 3.2340661784142974e-8, 5.914386749267578, 15.336759567260742 ], [ 3.034066156950616e-8, 2.5909950733184814, 12.986766815185547 ], [ 2.8781416416168213, 0.9292992949485779, 15.336759567260742 ], [ 2.878141641616821, 7.576082229614258, 12.986766815185547 ], [ 2.8781416416168213, 4.25269079208374, 17.686752319335938 ], [ 7.195353984832764, 3.4218430519104004, 22.38673782348633 ], [ 7.195353984832764, 0.0984514057636261, 20.036745071411136 ], [ 7.177783012390138, 6.720319747924805, 24.686870574951172 ], [ 4.317212104797363, 5.08353853225708, 20.036745071411133 ], [ 10.01302719116211, 2.027980327606201, 24.61532783508301 ], [ 10.073494911193848, 3.4218430519104004, 22.38673782348633 ], [ 10.073494911193848, 0.0984514057636261, 20.036745071411136 ], [ 4.329221248626708, 6.719882965087891, 24.690088272094727 ], [ 7.195353984832764, 5.08353853225708, 20.036745071411133 ], [ 7.2553768157958975, 2.022817373275757, 24.615453720092773 ], [ 5.756282806396484, 5.914386749267578, 22.386737823486328 ], [ 5.756282806396484, 2.5909950733184814, 20.036745071411133 ], [ 8.629707336425781, 0.8279880881309509, 22.436908721923828 ], [ 8.634424209594727, 7.576082229614258, 20.036745071411133 ], [ 8.62421703338623, 4.4029107093811035, 25.092763900756836 ], [ 7.195353984832764, 3.4218430519104004, 15.336759567260742 ], [ 7.195353984832764, 0.0984514057636261, 12.986766815185547 ], [ 7.1953539848327654, 6.745234489440918, 17.686752319335938 ], [ 4.317212104797363, 5.08353853225708, 12.986766815185547 ], [ 10.073494911193848, 1.760147213935852, 17.686752319335938 ], [ 10.073494911193848, 3.4218430519104004, 15.336759567260742 ], [ 10.073494911193848, 0.0984514057636261, 12.986766815185547 ], [ 4.317212104797364, 6.745234489440918, 17.686752319335938 ], [ 7.195353984832764, 5.08353853225708, 12.986766815185547 ], [ 7.195353984832765, 1.760147213935852, 17.686752319335938 ], [ 5.756282806396484, 5.914386749267578, 15.336759567260742 ], [ 5.756282806396484, 2.5909950733184814, 12.986766815185547 ], [ 8.634424209594727, 0.9292992949485779, 15.336759567260742 ], [ 8.634424209594727, 7.576082229614258, 12.986766815185547 ], [ 8.634424209594728, 4.25269079208374, 17.686752319335938 ], [ 8.616691589355467, 4.4186811447143555, 27.19217300415039 ], [ 8.114782333374023, 5.651504993438721, 27.93280029296875 ], [ 8.002403259277344, 3.528726577758789, 27.42249298095703 ], [ 9.6580228805542, 4.192644119262695, 27.476354598999023 ], [ 8.177414894104004, 5.46320104598999, 29.025365829467773 ], [ 7.064243793487548, 5.891510486602783, 27.700759887695312 ], [ 8.72173595428467, 6.543578624725342, 27.714984893798828 ] ], "chemical_formula_anonymous": "A2B5C20D60", "chemical_formula_descriptive": "Cd20Pt60C2H5", "chemical_formula_reduced": "C2Cd20H5Pt60", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cd", "H", "Pt" ], "elements_ratios": [ 0.022988505747126436, 0.22988505747126436, 0.05747126436781609, 0.6896551724137931 ], "immutable_id": "oc20-1613771", "lattice_vectors": [ [ 11.512565612792969, 0, 0 ], [ -2.878141403198242, 8.308479309082031, 2.3499927520751953 ], [ 0, 0, 35.2498893737793 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 87, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "C", "C", "H", "H", "H", "H", "H" ], "system_name": "C2H5star" } ]
[]
[]
[]
[]
[]
C2H5gas + star -> C2H5star
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 7.26, 4.25, 26.35 ] ], "top": false }
oc20-is2re_all_val_id_data
-3.110086
[]
[]
[ { "cartesian_site_positions": [ [ 3.54013784, 3.54013784, 14.96332589 ], [ 3.54013784, 10.62041352, 14.96332589 ], [ 0, 7.08027568, 16.84212913 ], [ 0, 0, 13.08452265 ], [ 3.5100403, 3.60925308, 18.75296593 ], [ 3.54013784, 10.62041352, 18.72093237 ], [ 0.16434722, 6.99138523, 20.50839312 ], [ 0.0052336, -0.05959256, 16.91284417 ], [ 10.62041352, 3.54013784, 14.96332589 ], [ 10.62041352, 10.62041352, 14.96332589 ], [ 7.08027568, 7.08027568, 16.84212913 ], [ 7.08027568, 0, 13.08452265 ], [ 10.5907837, 3.60921966, 18.75289814 ], [ 10.62041352, 10.62041352, 18.72093237 ], [ 7.24467812, 6.99155784, 20.50799282 ], [ 7.08487913, -0.05993935, 16.9127293 ], [ 1.03136068, 2.93335482, 13.08452265 ], [ 1.03136068, 10.0136305, 16.84212913 ], [ 6.048915, 4.14692086, 13.08452265 ], [ 6.048915, 11.22719654, 16.84212913 ], [ 2.50877716, 6.47349266, 14.96332589 ], [ 2.50877716, 13.55376834, 14.96332589 ], [ 4.57149852, 0.60678302, 14.96332589 ], [ 4.57149852, 7.6870587, 14.96332589 ], [ 4.14692086, 6.048915, 13.08452261 ], [ 4.14692086, 13.12919068, 16.84212909 ], [ 2.93335482, 1.03136068, 13.08452269 ], [ 2.93335482, 8.11163636, 16.84212917 ], [ 0.60678302, 4.57149852, 14.96332593 ], [ 0.60678302, 11.6517742, 14.96332593 ], [ 6.47349266, 2.50877716, 14.96332585 ], [ 6.47349266, 9.58905284, 14.96332585 ], [ 1.03136068, 2.93335482, 16.84212913 ], [ 1.02293402, 10.13496957, 20.47879753 ], [ 6.048915, 4.14692086, 16.84212913 ], [ 6.03102839, 11.13971138, 20.45929428 ], [ 2.46481389, 6.5240066, 18.72797845 ], [ 2.50877716, 13.55376834, 18.72093237 ], [ 4.37232187, 0.60130133, 18.49674519 ], [ 4.56052664, 7.66184528, 18.7364733 ], [ 4.14692086, 6.048915, 16.84212909 ], [ 4.22883328, 13.2348689, 20.60091869 ], [ 2.91686301, 1.04318828, 16.87339084 ], [ 2.95678118, 8.18185782, 20.39277386 ], [ 0.51722929, 4.52986494, 18.63999495 ], [ 0.60678302, 11.6517742, 18.72093241 ], [ 6.52330792, 2.46854562, 18.58921718 ], [ 6.47349266, 9.58905284, 18.72093233 ], [ 8.11163636, 2.93335482, 13.08452265 ], [ 8.11163636, 10.0136305, 16.84212913 ], [ 13.12919068, 4.14692086, 13.08452265 ], [ 13.12919068, 11.22719654, 16.84212913 ], [ 9.58905284, 6.47349266, 14.96332589 ], [ 9.58905284, 13.55376834, 14.96332589 ], [ 11.6517742, 0.60678302, 14.96332589 ], [ 11.6517742, 7.6870587, 14.96332589 ], [ 11.22719654, 6.048915, 13.08452261 ], [ 11.22719654, 13.12919068, 16.84212909 ], [ 10.0136305, 1.03136068, 13.08452269 ], [ 10.0136305, 8.11163636, 16.84212917 ], [ 7.6870587, 4.57149852, 14.96332593 ], [ 7.6870587, 11.6517742, 14.96332593 ], [ 13.55376834, 2.50877716, 14.96332585 ], [ 13.55376834, 9.58905284, 14.96332585 ], [ 8.11163636, 2.93335482, 16.84212913 ], [ 8.10355805, 10.13563738, 20.47861972 ], [ 13.12919068, 4.14692086, 16.84212913 ], [ 13.11142061, 11.13996061, 20.45948847 ], [ 9.5454746, 6.52411464, 18.72779699 ], [ 9.58905284, 13.55376834, 18.72093237 ], [ 11.45358, 0.60081577, 18.49670051 ], [ 11.64064669, 7.66211334, 18.73628471 ], [ 11.22719654, 6.048915, 16.84212909 ], [ 11.3097316, 13.23490614, 20.60096465 ], [ 9.99695914, 1.04320357, 16.87409201 ], [ 10.03741442, 8.18182086, 20.3927403 ], [ 7.5978233, 4.52921313, 18.64006789 ], [ 7.6870587, 11.6517742, 18.72093241 ], [ 13.60453434, 2.46808328, 18.58932416 ], [ 13.55376834, 9.58905284, 18.72093233 ], [ 5.09169218, 1.9885835, 13.08452242 ], [ 5.09169218, 9.06885918, 16.8421289 ], [ 1.9885835, 5.09169218, 13.08452258 ], [ 1.9885835, 12.17196786, 16.84212906 ], [ 5.52872134, 5.52872134, 14.96332566 ], [ 5.52872134, 12.60899702, 14.96332566 ], [ 1.55155434, 1.55155434, 14.96332582 ], [ 1.55155434, 8.63183002, 14.96332582 ], [ 5.09169218, 1.9885835, 16.8421289 ], [ 5.12138968, 9.0401355, 20.62082777 ], [ 1.9885835, 5.09169218, 16.84212906 ], [ 2.1868502, 12.15560491, 20.65259179 ], [ 5.54223447, 5.57320077, 18.7165855 ], [ 5.52872134, 12.60899702, 18.72093214 ], [ 1.56997849, 1.58298141, 18.73725977 ], [ 1.55155434, 8.63183002, 18.7209323 ], [ 12.17196786, 1.9885835, 13.08452242 ], [ 12.17196786, 9.06885918, 16.8421289 ], [ 9.06885918, 5.09169218, 13.08452258 ], [ 9.06885918, 12.17196786, 16.84212906 ], [ 12.60899702, 5.52872134, 14.96332566 ], [ 12.60899702, 12.60899702, 14.96332566 ], [ 8.63183002, 1.55155434, 14.96332582 ], [ 8.63183002, 8.63183002, 14.96332582 ], [ 12.17196786, 1.9885835, 16.8421289 ], [ 12.20163676, 9.04035229, 20.62089462 ], [ 9.06885918, 5.09169218, 16.84212906 ], [ 9.26716992, 12.1557975, 20.6527436 ], [ 12.62252658, 5.57365929, 18.71685447 ], [ 12.60899702, 12.60899702, 18.72093214 ], [ 8.64958423, 1.58402122, 18.73781406 ], [ 8.63183002, 8.63183002, 18.7209323 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "Fe64Si32Y16", "chemical_formula_reduced": "Fe4Si2Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Si", "Y" ], "elements_ratios": [ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ], "immutable_id": "oc20-1680409", "lattice_vectors": [ [ 14.16055136, 0, 0 ], [ 0, 14.16055136, 3.75760648 ], [ 0, 0, 30.06085184 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 112, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -732.51039768 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.857508182525635, 4.111162185668945, 19.8953800201416 ], [ 5.857508182525635, 5.544242858886719, 20.402015686035156 ], [ 4.983850479125977, 3.6067554950714107, 20.252023696899414 ], [ 7.808949947357176, 2.9844968318939205, 20.691997528076172 ], [ 5.857508182525635, 5.739785671234131, 21.453996658325195 ], [ 5.857508182525635, 6.357513427734374, 19.706680297851562 ], [ 7.016942024230956, 3.4417626857757564, 20.368684768676758 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "C2H4O1", "chemical_formula_reduced": "C2H4O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ], "immutable_id": "oc20-46", "lattice_vectors": [ [ 14.160551071166992, 0, 0 ], [ 0, 14.160551071166992, 3.7576065063476562 ], [ 0, 0, 30.06085205078125 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ogas" } ]
[ -35.676 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.5401377677917476, 3.5401377677917476, 14.963325500488281 ], [ 3.5401377677917476, 10.6204137802124, 14.963325500488281 ], [ 0, 7.080275535583495, 16.84212875366211 ], [ 0, 0, 13.084522247314453 ], [ 3.5577335357666007, 3.549494504928589, 18.768587112426758 ], [ 3.5401377677917476, 10.6204137802124, 18.720932006835938 ], [ 0.15911829471588132, 6.978288650512694, 20.49191665649414 ], [ 0.0005063813296146691, 14.122727394104002, 20.736270904541016 ], [ 10.6204137802124, 3.5401377677917476, 14.963325500488281 ], [ 10.6204137802124, 10.6204137802124, 14.963325500488281 ], [ 7.080275535583495, 7.080275535583495, 16.84212875366211 ], [ 7.080275535583495, 0, 13.084522247314453 ], [ 10.505341529846191, 3.5788171291351314, 18.7388973236084 ], [ 10.6204137802124, 10.6204137802124, 18.720932006835938 ], [ 7.20247173309326, 6.9320898056030265, 20.521604537963867 ], [ 7.1198692321777335, 14.084693908691404, 20.59402847290039 ], [ 1.031360626220703, 2.9333548545837402, 13.084522247314453 ], [ 1.031360626220703, 10.013630867004393, 16.84212875366211 ], [ 6.048914909362792, 4.146920680999755, 13.084522247314453 ], [ 6.048914909362792, 11.22719669342041, 16.84212875366211 ], [ 2.5087771415710445, 6.473492622375487, 14.963325500488281 ], [ 2.5087771415710445, 13.553768157958983, 14.963325500488281 ], [ 4.571498394012451, 0.6067830324172974, 14.963325500488281 ], [ 4.571498394012451, 7.687058925628661, 14.963325500488281 ], [ 4.146920680999755, 6.048914909362792, 13.084522247314453 ], [ 4.146920680999755, 13.129190444946287, 16.84212875366211 ], [ 2.9333548545837402, 1.031360626220703, 13.084522247314453 ], [ 2.9333548545837402, 8.1116361618042, 16.84212875366211 ], [ 0.6067830324172974, 4.571498394012451, 14.963325500488281 ], [ 0.6067830324172974, 11.651774406433104, 14.963325500488281 ], [ 6.473492622375487, 2.5087771415710445, 14.963325500488281 ], [ 6.473492622375487, 9.5890531539917, 14.963325500488281 ], [ 1.031360626220703, 2.9333548545837402, 16.84212875366211 ], [ 1.0524623394012451, 10.18918228149414, 20.471607208251953 ], [ 6.048914909362792, 4.146920680999755, 16.84212875366211 ], [ 6.035540580749511, 11.181464195251465, 20.47233772277832 ], [ 2.4770855903625484, 6.538837432861327, 18.702392578125 ], [ 2.5087771415710445, 13.553768157958983, 18.720932006835938 ], [ 4.7920379638671875, 0.5634507536888123, 18.469207763671875 ], [ 4.526573657989502, 7.73764419555664, 18.721160888671875 ], [ 4.146920680999755, 6.048914909362792, 16.84212875366211 ], [ 4.282604217529296, 13.25507926940918, 20.615251541137695 ], [ 2.919341802597046, 1.041231393814087, 17.026769638061523 ], [ 2.968023777008056, 8.227333068847656, 20.381521224975586 ], [ 0.7054953575134276, 4.477209091186523, 18.67726707458496 ], [ 0.6067830324172974, 11.651774406433104, 18.720932006835938 ], [ 6.708777904510497, 2.295382022857666, 18.642772674560547 ], [ 6.473492622375487, 9.5890531539917, 18.720932006835938 ], [ 8.1116361618042, 2.9333548545837402, 13.084522247314453 ], [ 8.1116361618042, 10.013630867004393, 16.84212875366211 ], [ 13.129190444946287, 4.146920680999755, 13.084522247314453 ], [ 13.129190444946287, 11.22719669342041, 16.84212875366211 ], [ 9.5890531539917, 6.473492622375487, 14.963325500488281 ], [ 9.5890531539917, 13.553768157958983, 14.963325500488281 ], [ 11.651774406433104, 0.6067830324172974, 14.963325500488281 ], [ 11.651774406433104, 7.687058925628661, 14.963325500488281 ], [ 11.22719669342041, 6.048914909362792, 13.084522247314453 ], [ 11.22719669342041, 13.129190444946287, 16.84212875366211 ], [ 10.013630867004393, 1.031360626220703, 13.084522247314453 ], [ 10.013630867004393, 8.1116361618042, 16.84212875366211 ], [ 7.687058925628661, 4.571498394012451, 14.963325500488281 ], [ 7.687058925628661, 11.651774406433104, 14.963325500488281 ], [ 13.553768157958983, 2.5087771415710445, 14.963325500488281 ], [ 13.553768157958983, 9.5890531539917, 14.963325500488281 ], [ 8.1116361618042, 2.9333548545837402, 16.84212875366211 ], [ 8.069646835327148, 10.08719730377197, 20.49239158630371 ], [ 13.129190444946287, 4.146920680999755, 16.84212875366211 ], [ 13.094465255737303, 11.112889289855957, 20.447425842285156 ], [ 9.527280807495117, 6.5480613708496085, 18.696666717529297 ], [ 9.5890531539917, 13.553768157958983, 18.720932006835938 ], [ 11.227302551269531, 0.6236540675163268, 18.51395034790039 ], [ 11.674094200134276, 7.560359001159668, 18.73196792602539 ], [ 11.22719669342041, 6.048914909362792, 16.84212875366211 ], [ 11.272130012512205, 13.198914527893066, 20.58831214904785 ], [ 10.04551601409912, 1.0650336742401123, 16.728275299072266 ], [ 10.02635860443115, 8.152037620544434, 20.384525299072266 ], [ 7.626884937286376, 4.635654926300049, 18.630237579345703 ], [ 7.687058925628661, 11.651774406433104, 18.720932006835938 ], [ 13.345958709716795, 2.646966218948364, 18.65050506591797 ], [ 13.553768157958983, 9.5890531539917, 18.720932006835938 ], [ 5.091691970825195, 1.988583445549011, 13.084522247314453 ], [ 5.091691970825195, 9.068859100341797, 16.84212875366211 ], [ 1.988583445549011, 5.091691970825195, 13.084522247314453 ], [ 1.988583445549011, 12.17196750640869, 16.84212875366211 ], [ 5.528721332550048, 5.528721332550048, 14.963325500488281 ], [ 5.528721332550048, 12.608997344970701, 14.963325500488281 ], [ 1.5515543222427368, 1.5515543222427368, 14.963325500488281 ], [ 1.5515543222427368, 8.631830215454102, 14.963325500488281 ], [ 5.091691970825195, 1.988583445549011, 16.84212875366211 ], [ 5.140187740325928, 9.084282875061035, 20.619447708129883 ], [ 1.988583445549011, 5.091691970825195, 16.84212875366211 ], [ 2.212574958801269, 12.221095085144043, 20.663497924804688 ], [ 5.447286128997802, 5.607545852661133, 18.7404842376709 ], [ 5.528721332550048, 12.608997344970701, 18.720932006835938 ], [ 1.3263996839523313, 1.8792508840560909, 18.845516204833984 ], [ 1.5515543222427368, 8.631830215454102, 18.720932006835938 ], [ 12.17196750640869, 1.988583445549011, 13.084522247314453 ], [ 12.17196750640869, 9.068859100341797, 16.84212875366211 ], [ 9.068859100341797, 5.091691970825195, 13.084522247314453 ], [ 9.068859100341797, 12.17196750640869, 16.84212875366211 ], [ 12.608997344970701, 5.528721332550048, 14.963325500488281 ], [ 12.608997344970701, 12.608997344970701, 14.963325500488281 ], [ 8.631830215454102, 1.5515543222427368, 14.963325500488281 ], [ 8.631830215454102, 8.631830215454102, 14.963325500488281 ], [ 12.17196750640869, 1.988583445549011, 16.84212875366211 ], [ 12.189829826354979, 8.99876880645752, 20.591257095336914 ], [ 9.068859100341797, 5.091691970825195, 16.84212875366211 ], [ 9.251023292541502, 12.084389686584473, 20.664306640625 ], [ 12.699225425720213, 5.407090187072753, 18.753704071044922 ], [ 12.608997344970701, 12.608997344970701, 18.720932006835938 ], [ 8.844267845153809, 1.2499164342880247, 18.698293685913086 ], [ 8.631830215454102, 8.631830215454102, 18.720932006835938 ], [ 5.081407546997069, 4.809355735778808, 20.50909423828125 ], [ 4.873569965362548, 5.449681282043456, 21.708480834960938 ], [ 5.457967281341553, 3.773817300796509, 20.63861846923828 ], [ 8.257469177246094, 2.8615665435791016, 20.415908813476562 ], [ 5.023125648498535, 4.923073768615723, 22.660974502563477 ], [ 4.486742973327637, 6.4777374267578125, 21.767297744750977 ], [ 7.471184730529785, 3.3956394195556636, 20.14967918395996 ] ], "chemical_formula_anonymous": "AB2C4D16E32F64", "chemical_formula_descriptive": "Y16Fe64Si32C2H4O1", "chemical_formula_reduced": "C2Fe64H4OSi32Y16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "H", "O", "Si", "Y" ], "elements_ratios": [ 0.01680672268907563, 0.5378151260504201, 0.03361344537815126, 0.008403361344537815, 0.2689075630252101, 0.13445378151260504 ], "immutable_id": "oc20-1680409", "lattice_vectors": [ [ 14.160551071166992, 0, 0 ], [ 0, 14.160551071166992, 3.7576065063476562 ], [ 0, 0, 30.06085205078125 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 119, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "H", "H", "O" ], "system_name": "C2H4Ostar" } ]
[]
[]
[]
[]
[]
C2H4Ogas + star -> C2H4Ostar
[ 1, 0, 2 ]
{ "shift": 0.021, "sites_coords": [ [ 5.86, 4.11, 19.9 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.111091
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.3833861351013184, 1.6853084564208984, 24.736356735229492 ], [ 2.3833861351013184, 1.6853084564208984, 23.21635627746582 ], [ 2.3833861351013184, 0.7586612701416016, 25.2713565826416 ], [ 2.3833861351013184, 2.915064573287964, 25.44635581970215 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H1O1", "chemical_formula_reduced": "C2HO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-21", "lattice_vectors": [ [ 9.533544540405273, 0, 0 ], [ 0, 13.482467651367188, 0 ], [ 0, 0, 33.70616912841797 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O" ], "system_name": "C2HOgas" } ]
[ -25.245 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 3.370616912841797, 12.639813423156738 ], [ 0, 0, 16.01043128967285 ], [ 0, 3.370616912841797, 19.381048202514652 ], [ 0.3722671866416931, -0.016997886821627617, 22.530166625976562 ], [ 0, 10.11185073852539, 12.639813423156738 ], [ 0, 6.741233825683594, 16.01043128967285 ], [ 0, 10.11185073852539, 19.381048202514652 ], [ -0.09122200310230255, 6.84226369857788, 22.410865783691406 ], [ 4.766772270202637, 3.370616912841797, 12.639813423156738 ], [ 4.766772270202637, 0, 16.01043128967285 ], [ 4.766772270202637, 3.370616912841797, 19.381048202514652 ], [ 4.394524097442627, -0.016972944140434265, 22.53017807006836 ], [ 4.766772270202637, 10.11185073852539, 12.639813423156738 ], [ 4.766772270202637, 6.741233825683594, 16.01043128967285 ], [ 4.766772270202637, 10.11185073852539, 19.381048202514652 ], [ 4.858045578002931, 6.84224271774292, 22.410924911499023 ], [ 0, 3.370616912841797, 16.01043128967285 ], [ 0, 0, 12.639813423156738 ], [ 2.3833861351013184, 5.055925369262695, 10.95450496673584 ], [ 2.3833861351013184, 1.6853084564208984, 14.325121879577637 ], [ 2.3833861351013184, 1.6853084564208984, 10.95450496673584 ], [ 2.3833861351013184, 5.055925369262695, 14.325121879577637 ], [ -0.0599495954811573, 3.5121231079101562, 22.94034576416016 ], [ 0, 0, 19.381048202514652 ], [ 2.3833861351013184, 5.055925369262695, 17.69573974609375 ], [ 2.3834097385406494, 2.0463435649871826, 21.308279037475586 ], [ 2.3833861351013184, 1.6853084564208984, 17.69573974609375 ], [ 2.383378028869629, 5.12645149230957, 21.276851654052738 ], [ 0, 10.11185073852539, 16.01043128967285 ], [ 0, 6.741233825683594, 12.639813423156738 ], [ 2.3833861351013184, 11.797159194946289, 10.95450496673584 ], [ 2.3833861351013184, 8.426542282104492, 14.325121879577637 ], [ 2.3833861351013184, 8.426542282104492, 10.95450496673584 ], [ 2.3833861351013184, 11.797159194946289, 14.325121879577637 ], [ -0.0017014517216011882, 10.120749473571777, 22.90703773498535 ], [ 0, 6.741233825683594, 19.381048202514652 ], [ 2.3833861351013184, 11.797159194946289, 17.69573974609375 ], [ 2.383480310440064, 8.531071662902832, 21.272119522094727 ], [ 2.3833861351013184, 8.426542282104492, 17.69573974609375 ], [ 2.3834147453308105, 11.595083236694336, 21.02716064453125 ], [ 4.766772270202637, 3.370616912841797, 16.01043128967285 ], [ 4.766772270202637, 0, 12.639813423156738 ], [ 7.150158405303955, 5.055925369262695, 10.95450496673584 ], [ 7.150158405303955, 1.6853084564208984, 14.325121879577637 ], [ 7.150158405303955, 1.6853084564208984, 10.95450496673584 ], [ 7.150158405303955, 5.055925369262695, 14.325121879577637 ], [ 4.826355934143066, 3.512038946151733, 22.94058609008789 ], [ 4.766772270202637, 0, 19.381048202514652 ], [ 7.150158405303955, 5.055925369262695, 17.69573974609375 ], [ 7.150110721588135, 1.7588647603988645, 21.418367385864258 ], [ 7.150158405303955, 1.6853084564208984, 17.69573974609375 ], [ 7.1500444412231445, 4.898070812225341, 21.248311996459964 ], [ 4.766772270202637, 10.11185073852539, 16.01043128967285 ], [ 4.766772270202637, 6.741233825683594, 12.639813423156738 ], [ 7.150158405303955, 11.797159194946289, 10.95450496673584 ], [ 7.150158405303955, 8.426542282104492, 14.325121879577637 ], [ 7.150158405303955, 8.426542282104492, 10.95450496673584 ], [ 7.150158405303955, 11.797159194946289, 14.325121879577637 ], [ 4.768348217010498, 10.120737075805662, 22.906801223754883 ], [ 4.766772270202637, 6.741233825683594, 19.381048202514652 ], [ 7.150158405303955, 11.797159194946289, 17.69573974609375 ], [ 7.150242805480957, 8.694637298583984, 21.26756477355957 ], [ 7.150158405303955, 8.426542282104492, 17.69573974609375 ], [ 7.150204181671143, 11.794255256652832, 21.36563491821289 ], [ 2.383392572402954, 1.571884274482727, 24.6475887298584 ], [ 2.383383274078369, 0.7709293961524963, 23.468591690063477 ], [ 2.3833730220794678, 0.9425607919692992, 25.585538864135742 ], [ 2.3834307193756104, 2.8302884101867676, 24.80197525024414 ] ], "chemical_formula_anonymous": "ABC2D16E48", "chemical_formula_descriptive": "Y16Sn48C2H1O1", "chemical_formula_reduced": "C2HOSn48Y16", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Sn", "Y" ], "elements_ratios": [ 0.029411764705882353, 0.014705882352941176, 0.014705882352941176, 0.7058823529411765, 0.23529411764705882 ], "immutable_id": "oc20-657197", "lattice_vectors": [ [ 9.533544540405273, 0, 0 ], [ 0, 13.482467651367188, 0 ], [ 0, 0, 33.70616912841797 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 68, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "C", "C", "H", "O" ], "system_name": "C2HOstar" } ]
[]
[]
[]
[]
[]
C2HOgas + star -> C2HOstar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.38, 1.69, 23.22 ] ], "top": true }
oc20-is2re_all_val_id_data
2.525497
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.109004020690918, 3.2706787586212163, 22.15873718261719 ], [ 8.764427185058594, 5.245276451110841, 23.29982566833496 ], [ 6.971031188964844, 6.3179121017456055, 22.559320449829105 ], [ 6.023373126983642, 4.675124168395996, 22.079502105712894 ], [ 7.083182334899902, 5.377569675445557, 21.569330215454105 ], [ 7.996254444122314, 4.622310161590577, 22.351816177368168 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "O4N2", "chemical_formula_reduced": "NO2", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-67", "lattice_vectors": [ [ 11.627619743347168, 0, 0.10424204915761948 ], [ 4.761853218078613, 13.9849853515625, 0.20848408341407776 ], [ 0, 0, 31.316307067871094 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "O", "O", "O", "N", "N" ], "system_name": "NO2gas" } ]
[ -44.982 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.669869422912598, 8.557108879089355, 11.275063514709473 ], [ 4.608311176300049, 0.7876731157302856, 18.141582489013672 ], [ 7.02001667022705, 11.664883613586426, 14.812564849853517 ], [ 0.9532634019851685, 2.5706167221069336, 15.08892822265625 ], [ 14.992588996887207, 13.447827339172365, 11.864151954650879 ], [ 3.3648462295532227, 5.620194911956787, 18.77956581115723 ], [ 8.096431732177734, 8.172542572021484, 13.66244411468506 ], [ 8.126367568969727, 0.30843913555145264, 20.675626754760746 ], [ 10.446578979492188, 11.280317306518555, 17.199945449829105 ], [ 12.121234893798826, 5.909560203552247, 12.56520175933838 ], [ 5.056685447692871, 12.057266235351562, 19.76366233825684 ], [ 14.471382141113281, 9.017334938049316, 16.102703094482422 ], [ 5.225078105926513, 0.6342757344245912, 14.363493919372559 ], [ 7.636784076690675, 11.511486053466799, 11.034476280212402 ], [ 7.575225353240967, 3.742050409317017, 17.9009952545166 ], [ 11.751479148864746, 6.389599323272705, 16.715099334716797 ], [ 9.401331901550295, 3.2818250656127934, 13.177597045898438 ], [ 13.899866104125975, 9.496012687683105, 20.47434806823731 ], [ 10.737683296203613, 3.1104757785797124, 20.025859832763675 ], [ 13.16648197174072, 13.90805244445801, 16.58755111694336 ], [ 10.81633472442627, 10.800278663635254, 13.050048828125002 ], [ 3.920177936553955, 5.524993896484376, 14.848340988159181 ], [ 1.5700305700302124, 2.417219400405884, 11.310838699340822 ], [ 6.270325183868407, 8.632768630981445, 18.385843276977543 ], [ 2.222925424575806, 4.056754589080811, 13.32693862915039 ], [ 7.155833721160889, 10.484912872314453, 20.061874389648438 ], [ 4.573072433471681, 7.1645288467407235, 16.864440917968754 ], [ 6.481348514556884, 1.7170466184616089, 16.467870712280273 ], [ 8.893054962158203, 12.594257354736328, 13.138852119445803 ], [ 8.997632026672363, 5.060108184814454, 20.10323524475098 ], [ 12.116432189941406, 2.1525590419769287, 17.817140579223636 ], [ 14.528138160705566, 13.02976989746094, 14.488122940063478 ], [ 12.177989959716797, 9.921995162963869, 10.950621604919435 ], [ 5.1659440994262695, 3.2676825523376465, 14.05567264556885 ], [ 2.8157968521118164, 0.15990810096263888, 10.51817035675049 ], [ 7.516091346740723, 6.3754568099975595, 17.593173980712894 ], [ 4.295434951782227, 5.819197654724122, 12.266816139221191 ], [ 9.06783866882324, 12.172039985656738, 19.308679580688477 ], [ 6.64558219909668, 8.926972389221191, 15.804318428039553 ], [ 9.19616985321045, 5.944278240203857, 12.815654754638672 ], [ 13.93930435180664, 12.115648269653322, 19.68796730041504 ], [ 11.546317100524902, 9.05205249786377, 16.353157043457035 ], [ 6.362411022186279, 1.9840277433395388, 19.619989395141605 ], [ 8.717269897460938, 13.133123397827148, 16.333967208862305 ], [ 6.367122173309326, 10.02534866333008, 12.796464920043947 ], [ 3.2980101108551025, 1.9887193441390993, 16.116157531738285 ], [ 5.709715843200684, 12.865929603576662, 12.78713893890381 ], [ 5.883063316345215, 5.352091312408447, 19.67193984985352 ], [ 3.2715892791748047, 2.977053165435791, 18.822711944580078 ], [ 5.774250507354736, 13.922195434570312, 15.60523319244385 ], [ 15.051722526550293, 10.814420700073242, 12.17197322845459 ], [ 9.072123527526857, 1.5819088220596316, 18.417142868041992 ], [ 11.483829498291016, 12.45911979675293, 15.08812427520752 ], [ 9.133682250976564, 9.35134506225586, 11.55062198638916 ], [ 11.083985328674315, 4.730758190155029, 14.67702388763428 ], [ 8.733838081359863, 1.622983694076538, 11.139521598815918 ], [ 13.43413257598877, 7.838532447814941, 18.214525222778324 ], [ 2.880331516265869, 1.2161731719970703, 13.33626461029053 ], [ 7.716938018798828, 7.5872793197631845, 20.32830047607422 ], [ 5.230478763580321, 4.323947906494141, 16.873767852783203 ], [ 13.392105102539064, 7.011637210845948, 14.691553115844728 ], [ 11.04195785522461, 3.903862476348877, 11.154051780700685 ], [ 4.114633083343506, 10.11941146850586, 18.124813079833984 ], [ 8.039676666259766, 4.160107612609863, 15.277025222778322 ], [ 5.689528942108154, 1.0523333549499514, 11.739522933959961 ], [ 10.299737930297852, 7.228559970855714, 18.737545013427734 ], [ 12.373430252075194, 5.04222583770752, 19.122337341308594 ], [ 10.024894714355469, 1.8636384010314944, 15.671561241149904 ], [ 12.436600685119627, 12.740849494934084, 12.342542648315431 ], [ 2.047140121459961, 4.595620632171631, 16.522054672241214 ], [ 11.324612617492676, 1.4878458976745605, 13.088793754577638 ], [ 4.297266006469727, 7.843539714813232, 19.830820083618164 ], [ 9.175708770751953, 10.178240776062013, 15.073595046997072 ], [ 6.825562000274657, 7.070466041564941, 11.536092758178711 ], [ 11.58115005493164, 13.303133964538574, 18.639255523681644 ], [ 13.231693267822266, 10.089605331420898, 14.017880439758303 ], [ 1.5262619256973267, 2.0821423530578613, 20.452222824096683 ], [ 15.581840515136719, 13.19738006591797, 17.555381774902347 ], [ 4.294612407684326, 8.262906074523926, 13.856587409973146 ], [ 3.968673706054687, 0.6770349740982057, 20.603347778320316 ], [ 6.64475965499878, 11.370679855346681, 17.394088745117188 ], [ 4.112241268157959, 3.100072145462036, 10.988412857055666 ], [ 8.77721118927002, 9.356736183166504, 18.01122856140137 ], [ 6.462388515472412, 6.207846641540527, 14.525915145874025 ], [ 9.33612060546875, 7.100272178649903, 15.747267723083498 ], [ 6.985973834991455, 3.9924974441528325, 12.209765434265137 ], [ 11.492650032043457, 9.864136695861816, 19.274566650390625 ], [ 11.021496772766113, 8.137825012207031, 13.411992073059082 ], [ 11.003183364868164, 0.4783568382263184, 20.04366111755371 ], [ 13.371644020080566, 11.245599746704103, 16.949493408203125 ], [ 10.131214141845703, 4.449028491973877, 17.42260551452637 ], [ 7.781066417694091, 1.3412538766860962, 13.88510322570801 ], [ 12.127419471740723, 7.42200803756714, 20.731807708740234 ], [ 13.75527858734131, 7.874256610870362, 11.701730728149414 ], [ 2.0527050495147705, 0.0015507950447499752, 18.510980606079105 ], [ 4.477806091308594, 10.982030868530273, 15.134990692138674 ], [ 9.907707214355467, 4.851206302642822, 23.010877609252933 ], [ 11.05398654937744, 6.57634735107422, 22.168582916259766 ], [ 7.432158470153808, 6.754875659942627, 22.141258239746097 ], [ 6.036880016326904, 4.903038024902345, 21.639169692993164 ], [ 7.3120856285095215, 5.492820739746095, 21.446210861206055 ], [ 10.08407783508301, 5.5129876136779785, 21.99411773681641 ] ], "chemical_formula_anonymous": "AB2C12D36", "chemical_formula_descriptive": "Ge24Ta72O4N2", "chemical_formula_reduced": "Ge12NO2Ta36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ge", "N", "O", "Ta" ], "elements_ratios": [ 0.23529411764705882, 0.0196078431372549, 0.0392156862745098, 0.7058823529411765 ], "immutable_id": "oc20-1364515", "lattice_vectors": [ [ 11.627619743347168, 0, 0.10424204915761948 ], [ 4.761853218078613, 13.9849853515625, 0.20848408341407776 ], [ 0, 0, 31.316307067871094 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 102, "species": [ { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "O", "O", "O", "O", "N", "N" ], "system_name": "NO2star" } ]
[]
[]
[]
[]
[]
NO2gas + star -> NO2star
[ 2, 1, 1 ]
{ "shift": 0.076, "sites_coords": [ [ 7.08, 5.38, 21.57 ] ], "top": true }
oc20-is2re_all_val_id_data
-4.675088
[]
[]
[ { "cartesian_site_positions": [ [ 0.65553284, 4.12841962, 25.32838155 ], [ 2.63994204, 9.98907152, 16.57519127 ], [ 2.48675932, 1.7841589, 20.50385427 ], [ 2.35313913, 8.47198182, 23.93079864 ], [ 2.20366836, 0.2442141, 27.76689913 ], [ 4.18436561, 6.1277211, 19.10627136 ], [ 3.93677053, 4.12841962, 25.45632047 ], [ 5.92117972, 9.98907152, 16.70313018 ], [ 5.767997, 1.7841589, 20.63179318 ], [ 5.63437692, 8.47198182, 24.05873756 ], [ 5.48465865, 0.24754585, 27.89138105 ], [ 7.46560339, 6.1277211, 19.23421028 ], [ 7.21800831, 4.12841962, 25.58425938 ], [ 9.20241751, 9.98907152, 16.8310691 ], [ 9.04923479, 1.7841589, 20.7597321 ], [ 8.9156146, 8.47198182, 24.18667647 ], [ 8.76521988, 0.24516806, 28.02169301 ], [ 10.74684108, 6.1277211, 19.36214919 ], [ 2.22903936, 4.94226788, 27.10497835 ], [ 2.60405375, 0.34156884, 17.49561535 ], [ 0.77282728, 2.68582955, 22.32014263 ], [ 4.06707127, 7.57031117, 22.11451071 ], [ 2.23800642, 10.05242901, 26.88402412 ], [ 2.61706006, 5.22605045, 17.16204451 ], [ 2.3004973, 2.11287294, 25.28089897 ], [ 4.2849065, 7.97352484, 16.52770869 ], [ 2.45368002, 10.31778556, 21.35223598 ], [ 3.98941236, 10.48752851, 24.10622056 ], [ 0.55955355, 2.15481065, 27.7864821 ], [ 2.53940115, 8.14326779, 19.15375436 ], [ 3.93124591, 7.32915021, 25.60080808 ], [ 1.02980762, 2.6076029, 15.72939088 ], [ 2.47981883, 4.95186362, 20.68185707 ], [ 2.36007971, 5.30427711, 23.75279585 ], [ 2.74129498, 0.61575567, 13.97580236 ], [ 0.91006841, 2.96001639, 18.80032964 ], [ 5.51044186, 4.94285684, 27.23229762 ], [ 5.88529144, 0.34156884, 17.62355426 ], [ 4.05406496, 2.68582955, 22.44808154 ], [ 7.34830896, 7.57031117, 22.24244962 ], [ 5.51851836, 10.05274918, 27.01099593 ], [ 5.89829775, 5.22605045, 17.28998342 ], [ 5.58173509, 2.11287294, 25.40883789 ], [ 7.56614428, 7.97352484, 16.65564761 ], [ 5.73491781, 10.31778556, 21.48017489 ], [ 7.27065005, 10.48752851, 24.23415947 ], [ 3.8396613, 2.15568908, 27.9141026 ], [ 5.82063884, 8.14326779, 19.28169327 ], [ 7.21254283, 7.32893954, 25.72870398 ], [ 4.31104531, 2.6076029, 15.85732979 ], [ 5.76105652, 4.95186362, 20.80979598 ], [ 5.6413174, 5.30427711, 23.88073476 ], [ 6.02253267, 0.61575567, 14.10374128 ], [ 4.19130619, 2.96001639, 18.92826856 ], [ 8.7919931, 4.94252865, 27.36065712 ], [ 9.16652923, 0.34156884, 17.75149318 ], [ 7.33530265, 2.68582955, 22.57602046 ], [ 10.62954665, 7.57031117, 22.37038853 ], [ 8.80077192, 10.05287292, 27.13855969 ], [ 9.17953544, 5.22605045, 17.41792233 ], [ 8.86297277, 2.11287294, 25.5367768 ], [ 10.84738197, 7.97352484, 16.78358652 ], [ 9.01615549, 10.31778556, 21.6081138 ], [ 10.55188783, 10.48752851, 24.36209839 ], [ 7.12240963, 2.1558739, 28.0419685 ], [ 9.10187662, 8.14326779, 19.40963219 ], [ 10.49372759, 7.32916973, 25.8566618 ], [ 7.592283, 2.6076029, 15.9852687 ], [ 9.04229421, 4.95186362, 20.9377349 ], [ 8.92255509, 5.30427711, 24.00867367 ], [ 9.30377036, 0.61575567, 14.23168019 ], [ 7.47254388, 2.96001639, 19.05620747 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Co18Zr54", "chemical_formula_reduced": "CoZr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Co", "Zr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-467535", "lattice_vectors": [ [ 9.84371316, 0, 0.38381674 ], [ 1.60319393, 10.54917334, 1.0238032 ], [ 0, 0, 42.14077308 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ], "system_name": "star" } ]
[ -546.96121087 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.732369899749756, 7.32600212097168, 27.93323707580566 ], [ 2.420055389404297, 7.524568557739258, 27.36443328857422 ], [ 3.838036298751831, 7.133676052093506, 28.980493545532223 ], [ 1.5533000230789187, 7.479379177093506, 27.99020767211914 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C2H2", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-25", "lattice_vectors": [ [ 9.84371280670166, 0, 0.38381674885749817 ], [ 1.6031938791275024, 10.549173355102539, 1.0238032341003418 ], [ 0, 0, 42.14077377319336 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H" ], "system_name": "CHgas" } ]
[ -21.518 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.6555328369140626, 4.128419399261475, 25.328382492065426 ], [ 2.639941930770874, 9.9890718460083, 16.575191497802734 ], [ 2.486759424209595, 1.7841589450836182, 20.503854751586914 ], [ 2.3531391620635986, 8.4719820022583, 23.93079948425293 ], [ 2.253674268722534, 0.24469007551670074, 27.748291015624996 ], [ 4.184365749359131, 6.127721309661865, 19.106271743774414 ], [ 3.9367704391479488, 4.128419399261475, 25.45631980895996 ], [ 5.92117977142334, 9.9890718460083, 16.7031307220459 ], [ 5.767996788024902, 1.7841589450836182, 20.631793975830078 ], [ 5.634377002716065, 8.4719820022583, 24.05873680114746 ], [ 5.495650291442871, 0.25293710827827454, 27.900188446044922 ], [ 7.4656033515930185, 6.127721309661865, 19.234210968017578 ], [ 7.218008518218995, 4.128419399261475, 25.584259033203125 ], [ 9.202417373657227, 9.9890718460083, 16.831069946289062 ], [ 9.049234390258789, 1.7841589450836182, 20.75973129272461 ], [ 8.915614128112793, 8.4719820022583, 24.18667602539062 ], [ 8.711540222167969, 0.22304148972034454, 27.992761611938473 ], [ 10.746841430664062, 6.127721309661865, 19.36214828491211 ], [ 2.2006864547729497, 4.901524543762207, 27.20339012145996 ], [ 2.6040537357330322, 0.3415688276290894, 17.49561500549316 ], [ 0.7728272676467897, 2.685829639434815, 22.320142745971676 ], [ 4.067071437835693, 7.570311069488525, 22.114511489868164 ], [ 2.250521659851074, 9.867328643798828, 26.982053756713867 ], [ 2.617059946060181, 5.22605037689209, 17.16204452514648 ], [ 2.30049729347229, 2.112872838973999, 25.280899047851562 ], [ 4.2849063873291025, 7.973525047302247, 16.527708053588867 ], [ 2.453680038452149, 10.317785263061523, 21.352235794067383 ], [ 3.989412307739258, 10.487528800964355, 24.106220245361328 ], [ 0.5311902165412903, 2.087702512741089, 27.81597328186035 ], [ 2.539401054382324, 8.143267631530762, 19.15375518798828 ], [ 3.9270575046539307, 7.348845481872559, 25.641977310180664 ], [ 1.0298075675964355, 2.607602834701538, 15.72939109802246 ], [ 2.479818820953369, 4.951863765716553, 20.681856155395508 ], [ 2.360079765319824, 5.304276943206787, 23.7527961730957 ], [ 2.7412950992584233, 0.6157556772232056, 13.975802421569824 ], [ 0.9100683927536011, 2.9600164890289307, 18.800329208374023 ], [ 5.345501899719238, 5.095354080200195, 27.31580543518066 ], [ 5.885291576385498, 0.3415688276290894, 17.623554229736328 ], [ 4.054064750671387, 2.685829639434815, 22.448081970214844 ], [ 7.34830904006958, 7.570311069488525, 22.242448806762695 ], [ 5.560530185699464, 10.081186294555664, 26.994949340820312 ], [ 5.898297786712646, 5.22605037689209, 17.28998374938965 ], [ 5.581735134124757, 2.112872838973999, 25.408838272094723 ], [ 7.5661444664001465, 7.973525047302247, 16.65564727783203 ], [ 5.734917640686035, 10.317785263061523, 21.480175018310547 ], [ 7.2706499099731445, 10.487528800964355, 24.23415946960449 ], [ 3.837208509445191, 2.145503520965576, 27.920578002929684 ], [ 5.820638656616211, 8.143267631530762, 19.281692504882812 ], [ 7.237242221832275, 7.346904277801514, 25.713655471801754 ], [ 4.311045169830322, 2.607602834701538, 15.857329368591309 ], [ 5.761056423187256, 4.951863765716553, 20.80979537963867 ], [ 5.641317367553711, 5.304276943206787, 23.880735397338867 ], [ 6.02253246307373, 0.6157556772232056, 14.103741645812987 ], [ 4.191306114196777, 2.9600164890289307, 18.928268432617188 ], [ 8.752850532531737, 4.853954315185547, 27.384578704833984 ], [ 9.166529655456543, 0.3415688276290894, 17.751493453979492 ], [ 7.3353028297424325, 2.685829639434815, 22.576021194458004 ], [ 10.629547119140625, 7.570311069488525, 22.37038803100586 ], [ 8.793724060058594, 10.063132286071777, 27.103418350219727 ], [ 9.179535865783693, 5.22605037689209, 17.417922973632812 ], [ 8.862973213195803, 2.112872838973999, 25.53677749633789 ], [ 10.847381591796875, 7.973525047302247, 16.783586502075195 ], [ 9.016155242919922, 10.317785263061523, 21.60811424255371 ], [ 10.55188751220703, 10.487528800964355, 24.362098693847653 ], [ 7.119364261627196, 2.1604254245758057, 28.03910636901855 ], [ 9.101876258850098, 8.143267631530762, 19.409631729125973 ], [ 10.602693557739258, 7.296093940734863, 26.01957893371582 ], [ 7.592282772064209, 2.607602834701538, 15.98526859283447 ], [ 9.0422945022583, 4.951863765716553, 20.937734603881836 ], [ 8.922554969787598, 5.304276943206787, 24.00867462158203 ], [ 9.303770065307617, 0.6157556772232056, 14.231679916381834 ], [ 7.472543716430664, 2.9600164890289307, 19.05620765686035 ], [ 3.65927791595459, 6.597048282623292, 27.87553024291992 ], [ 2.407001256942749, 7.281109809875488, 27.469493865966793 ], [ 4.0908942222595215, 6.86523199081421, 28.86542510986328 ], [ 1.8949254751205444, 7.857196807861328, 28.294445037841797 ] ], "chemical_formula_anonymous": "ABC9D27", "chemical_formula_descriptive": "Co18Zr54C2H2", "chemical_formula_reduced": "CCo9HZr27", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "H", "Zr" ], "elements_ratios": [ 0.02631578947368421, 0.23684210526315788, 0.02631578947368421, 0.7105263157894737 ], "immutable_id": "oc20-2233534", "lattice_vectors": [ [ 9.84371280670166, 0, 0.38381674885749817 ], [ 1.6031938791275024, 10.549173355102539, 1.0238032341003418 ], [ 0, 0, 42.14077377319336 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 76, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "C", "C", "H", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 0, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 3.73, 7.33, 27.93 ], [ 2.42, 7.52, 27.36 ] ], "top": true }
oc20-is2re_all_val_id_data
2.693086
[]
[]
[ { "cartesian_site_positions": [ [ 8.95444324, 0.9027994, 14.55150885 ], [ 17.74191457, 7.81148433, 10.26020279 ], [ 8.02539245, 6.08431309, 10.27719426 ], [ 13.36344943, 4.29220083, 18.50460382 ], [ 3.63165679, 2.62997063, 18.36154838 ], [ 10.09534449, 3.31584544, 15.10389475 ], [ 15.41813094, 1.58867421, 11.29385558 ], [ 9.16629369, 8.49735913, 10.82958015 ], [ 14.70796531, 6.40662259, 19.17192536 ], [ 4.77255803, 5.04301667, 18.91393428 ], [ 8.02566395, 2.48993228, 16.55508911 ], [ 13.3484504, 0.76276105, 12.74504994 ], [ 7.09661316, 7.67144597, 12.28077451 ], [ 12.39629034, 5.85796497, 20.17107726 ], [ 2.70287749, 4.21710351, 20.36512864 ], [ 10.46447985, 2.56038756, 17.63006161 ], [ 0.74795773, 0.83321633, 17.64705272 ], [ 9.53542905, 7.74190126, 13.35574666 ], [ 14.85821551, 6.01473003, 9.54570749 ], [ 5.17929103, 4.26927004, 21.33685285 ], [ 9.33693878, 0.13286705, 17.09962139 ], [ 3.08510153, 7.04155198, 16.63534631 ], [ 8.40788799, 5.31438075, 12.82530679 ], [ 13.73067444, 3.58720952, 9.01526726 ], [ 4.03732211, 1.84416688, 20.92010083 ], [ 11.43687577, 0.96261108, 15.63107261 ], [ 5.18503852, 7.87129601, 15.16679719 ], [ 10.50782497, 6.14412477, 11.35675766 ], [ 16.00911399, 4.40344983, 19.16834406 ], [ 6.11408931, 2.68978231, 19.44111178 ], [ 13.72492375, 7.45049811, 14.71639738 ], [ 4.00840164, 5.72332688, 14.73338849 ], [ 9.33118809, 3.99615565, 10.92334932 ], [ 14.59446177, 2.57868176, 19.7790599 ], [ 4.93745243, 0.54181318, 19.00770344 ], [ 9.19236532, 4.7047324, 17.07142938 ], [ 14.51515177, 2.97756116, 13.26138985 ], [ 4.79862966, 1.25038993, 13.27838132 ], [ 13.58610098, 8.15907486, 8.98707525 ], [ 3.94489027, 6.44244723, 20.8873778 ], [ 6.97182496, 0.18472606, 16.14227169 ], [ 15.75929628, 7.09341099, 11.85096598 ], [ 6.04277417, 5.36623975, 11.8679571 ], [ 11.2083091, 3.72047382, 19.94706121 ], [ 1.6490385, 1.91189729, 19.95231122 ], [ 11.63537251, 0.29155998, 18.10839905 ], [ 5.45688732, 7.27900478, 17.59134924 ], [ 10.77967377, 5.55183354, 13.78130971 ], [ 16.10246023, 3.82466231, 9.97127018 ], [ 6.35728683, 2.06999045, 21.84856719 ], [ 10.95405087, 1.80774222, 13.2423722 ], [ 1.23752875, 0.08057098, 13.25936367 ], [ 14.01675213, 7.13574041, 21.46340591 ], [ 15.34778653, 5.26208468, 17.03542062 ], [ 5.63126442, 3.53491345, 17.05241173 ], [ 12.46911367, 3.26292655, 16.05256366 ], [ 2.75259155, 1.53575532, 16.06955478 ], [ 11.54006288, 8.44444025, 11.77824871 ], [ 16.86284933, 6.71726902, 7.96820954 ], [ 7.14632722, 4.99009779, 19.86260284 ], [ 7.64074888, 3.08615731, 14.0770426 ], [ 12.96353534, 1.35898608, 10.26700308 ], [ 6.96602245, 8.60816986, 21.81053049 ], [ 12.03448455, 6.54049978, 17.87009066 ], [ 2.31796243, 4.81332855, 17.88708177 ], [ 8.52049626, 1.5847081, 19.02255016 ], [ 17.30796758, 8.49339303, 14.73124445 ], [ 7.59144547, 6.7662218, 14.74823557 ], [ 12.91423192, 5.03905057, 10.93819604 ], [ 3.30396996, 3.61704208, 22.9464063 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "Mo20Ru10Se40", "chemical_formula_reduced": "Mo2RuSe4", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Ru", "Se" ], "elements_ratios": [ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ], "immutable_id": "oc20-1350679", "lattice_vectors": [ [ 15.03930857, 0, -3.82703064 ], [ 3.46468487, 8.63585616, -0.48126654 ], [ 0, 0, 35.6322069 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 70, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ], "system_name": "star" } ]
[ -438.20696784 ]
[]
[]
[ { "cartesian_site_positions": [ [ 10.632522583007812, 7.03116512298584, 22.655780792236328 ], [ 10.846152305603027, 8.232357025146484, 23.278997421264645 ], [ 10.854654312133789, 5.860033988952637, 23.33106422424316 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N1O2", "chemical_formula_reduced": "NO2", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-75", "lattice_vectors": [ [ 15.039308547973633, 0, -3.827030658721924 ], [ 3.4646849632263184, 8.635856628417969, -0.4812665283679962 ], [ 0, 0, 35.632205963134766 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "O", "O" ], "system_name": "NO2gas" } ]
[ -22.491 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 8.954442977905273, 0.9027994275093079, 14.551508903503418 ], [ 17.741914749145508, 7.811484336853027, 10.260202407836914 ], [ 8.025392532348633, 6.084312915802001, 10.277194023132324 ], [ 13.360790252685547, 4.405760288238525, 18.442218780517578 ], [ 3.6316568851470947, 2.6299705505371094, 18.361547470092773 ], [ 10.09534454345703, 3.315845489501953, 15.10389518737793 ], [ 15.418130874633787, 1.5886741876602173, 11.293855667114258 ], [ 9.166294097900389, 8.497359275817871, 10.829580307006836 ], [ 14.599917411804197, 6.749643325805663, 18.95538520812988 ], [ 4.772558212280273, 5.04301643371582, 18.9139347076416 ], [ 8.025664329528807, 2.4899322986602783, 16.555089950561523 ], [ 13.348450660705565, 0.7627610564231873, 12.745049476623535 ], [ 7.096612930297851, 7.671445846557616, 12.280774116516113 ], [ 12.44190216064453, 6.069731712341309, 20.355749130249023 ], [ 2.7028775215148926, 4.217103481292725, 20.365129470825195 ], [ 10.464479446411135, 2.56038761138916, 17.63006210327148 ], [ 0.7479577064514159, 0.8332163095474243, 17.647052764892578 ], [ 9.535429000854492, 7.741901397705078, 13.355746269226074 ], [ 14.858215332031248, 6.014729976654053, 9.545707702636719 ], [ 5.165971755981445, 4.27524471282959, 21.34354591369629 ], [ 9.336938858032227, 0.13286705315113068, 17.099620819091797 ], [ 3.08510160446167, 7.0415520668029785, 16.635345458984375 ], [ 8.407888412475586, 5.314380645751953, 12.82530689239502 ], [ 13.730674743652342, 3.587209463119507, 9.015267372131346 ], [ 4.038957595825195, 1.822570204734802, 20.91618537902832 ], [ 11.436875343322752, 0.9626110792160033, 15.631072998046875 ], [ 5.185038566589355, 7.871295928955078, 15.166797637939451 ], [ 10.507824897766112, 6.144124984741211, 11.356758117675781 ], [ 16.038063049316403, 4.872257232666016, 19.263269424438477 ], [ 6.114089488983154, 2.6897823810577393, 19.441112518310547 ], [ 13.724924087524412, 7.450498104095459, 14.716397285461424 ], [ 4.008401870727539, 5.723326683044433, 14.733388900756836 ], [ 9.331188201904297, 3.996155738830566, 10.923349380493162 ], [ 14.220226287841795, 4.294905185699463, 20.76458358764648 ], [ 4.937452316284179, 0.5418131947517395, 19.00770378112793 ], [ 9.192365646362303, 4.704732418060303, 17.071430206298825 ], [ 14.51515197753906, 2.9775612354278564, 13.26138973236084 ], [ 4.7986297607421875, 1.2503899335861206, 13.27838134765625 ], [ 13.586100578308105, 8.159074783325195, 8.987074851989744 ], [ 3.945080041885376, 6.454278945922852, 20.874109268188477 ], [ 6.971825122833251, 0.1847260594367981, 16.142271041870117 ], [ 15.75929641723633, 7.093410968780518, 11.850966453552244 ], [ 6.042774200439453, 5.366239547729492, 11.86795711517334 ], [ 11.193439483642576, 3.8121752738952637, 19.77985191345215 ], [ 1.649038553237915, 1.911897301673889, 19.95231056213379 ], [ 11.684410095214844, 0.33337417244911194, 18.087263107299805 ], [ 5.456887245178223, 7.2790045738220215, 17.59134864807129 ], [ 10.77967357635498, 5.551833629608154, 13.781310081481934 ], [ 16.10246086120605, 3.8246622085571285, 9.971270561218262 ], [ 6.33885622024536, 2.0794544219970703, 21.859825134277344 ], [ 10.95405101776123, 1.8077422380447388, 13.242372512817383 ], [ 1.2375288009643552, 0.08057098090648651, 13.259364128112793 ], [ 13.785445213317871, 8.024534225463867, 20.940780639648438 ], [ 15.347786903381346, 5.262084484100342, 17.03542137145996 ], [ 5.631264209747314, 3.5349135398864746, 17.052412033081055 ], [ 12.469113349914549, 3.2629265785217285, 16.052562713623043 ], [ 2.7525916099548335, 1.5357552766799925, 16.069555282592773 ], [ 11.540062904357908, 8.444439888000488, 11.77824878692627 ], [ 16.862850189208984, 6.71726894378662, 7.968209743499755 ], [ 7.146327018737792, 4.990097999572754, 19.86260223388672 ], [ 7.640748977661133, 3.0861573219299316, 14.077042579650877 ], [ 12.96353530883789, 1.3589861392974854, 10.267003059387205 ], [ 6.93433952331543, 8.629368782043457, 21.806978225708008 ], [ 12.03448486328125, 6.540499687194824, 17.87009048461914 ], [ 2.317962408065796, 4.813328742980957, 17.887081146240234 ], [ 8.520496368408203, 1.5847080945968628, 19.022550582885742 ], [ 17.307968139648438, 8.493392944335938, 14.731244087219238 ], [ 7.591445446014403, 6.766222000122069, 14.748235702514648 ], [ 12.91423225402832, 5.039050579071045, 10.938196182250975 ], [ 3.2211239337921143, 3.7583978176116943, 22.948232650756836 ], [ 12.157475471496582, 6.412720680236816, 23.44897651672363 ], [ 11.298394203186037, 6.511722087860107, 24.283910751342773 ], [ 11.627299308776855, 5.953246593475342, 22.175781249999996 ] ], "chemical_formula_anonymous": "AB2C10D20E40", "chemical_formula_descriptive": "Mo20Ru10Se40N1O2", "chemical_formula_reduced": "Mo20NO2Ru10Se40", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "N", "O", "Ru", "Se" ], "elements_ratios": [ 0.273972602739726, 0.0136986301369863, 0.0273972602739726, 0.136986301369863, 0.547945205479452 ], "immutable_id": "oc20-1350679", "lattice_vectors": [ [ 15.039308547973633, 0, -3.827030658721924 ], [ 3.4646849632263184, 8.635856628417969, -0.4812665283679962 ], [ 0, 0, 35.632205963134766 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N", "O", "O" ], "system_name": "NO2star" } ]
[]
[]
[]
[]
[]
NO2gas + star -> NO2star
[ 2, 1, -2 ]
{ "shift": 0.135, "sites_coords": [ [ 10.63, 7.03, 22.66 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.265469
[]
[]
[ { "cartesian_site_positions": [ [ 40.0561419, 9.73316997, 1.98670234 ], [ 29.74562708, 7.60650982, 8.54623629 ], [ 19.54010644, 5.81080678, 13.12369895 ], [ 23.54760049, 1.22652934, 8.22239641 ], [ 9.12459745, 3.3531895, 9.69673647 ], [ 45.52698993, 10.47010153, -0.90282857 ], [ 35.3180378, 8.30417291, 5.81583529 ], [ 24.84373448, 6.01318434, 11.64031044 ], [ 29.01844851, 1.9634609, 5.33286586 ], [ 14.59544548, 4.09012105, 6.80720592 ], [ 20.13021543, 1.03073508, 14.6374552 ], [ 36.63976912, 9.85815124, -3.6630736 ], [ 26.3292543, 7.73149108, 2.89646071 ], [ 30.44174252, 3.47817077, 7.98165458 ], [ 16.01873949, 5.60483092, 9.45599465 ], [ 38.63284789, 8.2184601, -0.66208674 ], [ 28.32233307, 6.09179995, 5.89744756 ], [ 18.01181826, 3.96513979, 12.45698186 ], [ 48.94336271, 10.34512026, -7.22162069 ], [ 8.28396677, 1.77493109, 18.84467044 ], [ 41.24205926, 8.50664063, -2.53116528 ], [ 30.93154445, 6.37998047, 4.02836903 ], [ 20.62102963, 4.25332032, 10.58790333 ], [ 24.15298854, 0.27329061, 15.31952256 ], [ 10.31051482, 2.12666016, 17.14743727 ], [ 22.53412557, 8.66983989, 9.2834065 ], [ 36.67761766, 5.93188372, 7.22492188 ], [ 26.64661379, 4.41651958, 2.40003232 ], [ 6.02558415, 0.16319926, 15.51910056 ], [ 16.33609897, 2.28985942, 8.95956662 ], [ 42.47496531, 7.43651651, 4.95256309 ], [ 32.11746181, 5.15345113, -0.48949823 ], [ 21.806947, 3.02679097, 6.07003571 ], [ 28.00497359, 9.40677145, 6.39387595 ], [ 11.49643218, 0.90013082, 12.62957001 ], [ 12.91972619, 2.41484069, 15.27835874 ], [ 2.34613893, 0.1616971, 21.64470475 ], [ 43.85127064, 8.79482116, -4.40024381 ], [ 23.23024101, 4.54150084, 8.7188248 ], [ 33.54075582, 6.668161, 2.15929049 ], [ 35.53383459, 5.02846987, 5.16027735 ], [ 25.35477866, 3.15675692, 11.51959221 ], [ 14.92329034, 0.23514014, 17.78456606 ], [ 21.11083156, 7.15513002, 6.63461777 ], [ 31.42134637, 9.28179018, 0.07508347 ], [ 13.40952812, 5.31665039, 11.32507318 ], [ 27.83253115, 3.18999024, 9.85073312 ], [ 17.75682534, 0.72016847, 16.20868165 ], [ 23.72004293, 7.44331055, 4.76553924 ], [ 34.03055775, 9.56997071, -1.79399506 ], [ 37.65835707, 8.30153819, 6.9162544 ], [ 27.46795298, 6.45255371, 0.90585519 ], [ 17.15743816, 4.32589355, 7.46538914 ], [ 21.26992638, 0.07257323, 12.55058337 ], [ 6.84692335, 2.19923339, 14.02492344 ], [ 37.49414921, 9.49739748, 1.32851877 ], [ 27.1836344, 7.37073732, 7.88805307 ], [ 17.31473046, 5.34476325, 14.60090616 ], [ 20.9856078, 0.99075684, 7.56421319 ], [ 31.29612262, 3.117417, 1.00467889 ], [ 41.47106588, 9.23628986, 6.85853773 ], [ 30.99462822, 6.8377362, 1.32543721 ], [ 20.6841134, 4.71107605, 7.88497115 ], [ 24.64520901, 0.57156267, 12.79056995 ], [ 10.37359859, 2.58441589, 14.44450546 ], [ 13.67844448, 4.66465052, 13.86291466 ], [ 27.81455793, 2.56865649, 12.57105575 ], [ 17.45893256, 0.60557435, 7.14463118 ], [ 23.65695916, 6.98555482, 7.46847105 ], [ 33.96747397, 9.11221498, 0.90893675 ], [ 35.99441122, 7.01586505, 3.41529547 ], [ 25.8559687, 4.92758643, 9.58136975 ], [ 16.61738069, 2.17759877, 18.02562255 ], [ 46.30492603, 9.1425252, -3.14423848 ], [ 5.06286677, 0.63588457, 11.12532996 ], [ 12.41837105, 0.39109738, 16.999044 ], [ 1.69339546, 0.73470409, 24.27599647 ], [ 18.65717616, 6.80742598, 5.37861244 ], [ 22.76966438, 2.55410566, 10.46380668 ], [ 33.0801792, 4.68076582, 3.90427237 ], [ 8.46138644, 0.11068841, 16.95667674 ], [ 25.42296318, 8.52153204, 10.98340339 ], [ 39.39293089, 6.49066888, -2.72192581 ], [ 18.77190126, 2.23734857, 10.39714243 ], [ 29.08241607, 4.36400872, 3.83760849 ], [ 39.99217434, 7.33262215, 3.48195971 ], [ 29.68165952, 5.20596199, 10.04149365 ], [ 19.37114471, 3.07930183, 4.6324599 ], [ 25.56917131, 9.4592823, 4.95629978 ], [ 9.06062989, 0.95264167, 11.19199384 ], [ 14.05842487, 1.13590331, 13.28775323 ], [ 30.5806983, 9.61485345, 6.96331426 ], [ 44.83132308, 8.06064533, 6.12749792 ], [ 24.36893968, 3.26256347, 6.72821928 ], [ 34.6794545, 5.38922363, 0.16868498 ], [ 44.70565073, 8.4340674, 0.59134891 ], [ 34.13764757, 6.36080023, 7.04527508 ], [ 24.64780032, 4.51562279, 13.64948384 ], [ 30.2826477, 10.56072756, 2.06568898 ], [ 13.77410628, 2.05408692, 8.30138305 ], [ 17.62245841, 1.53469293, 13.76089476 ], [ 34.33443606, 10.22249789, 7.4481864 ], [ 23.7831267, 7.90106628, 2.06260706 ], [ 27.89561492, 3.64774597, 7.1478013 ], [ 38.20612974, 5.77440613, 0.588267 ], [ 41.17897549, 8.0488849, 0.1717669 ], [ 30.86846068, 5.92222474, 6.73130084 ], [ 20.69838231, 3.49842997, 13.31588071 ], [ 26.75597246, 10.17554506, 1.64610696 ], [ 10.59966688, 2.02117335, 19.79036892 ], [ 18.47239488, 5.95253497, 10.71199998 ], [ 32.90413767, 3.92830019, 9.3380027 ], [ 22.34373547, 1.85809669, 16.1129757 ], [ 28.7829097, 8.07919513, 4.15246568 ], [ 39.09342452, 10.20585528, -2.40706862 ], [ 46.61119701, 9.79168003, 3.69100113 ], [ 36.17919249, 7.87075606, -1.91809172 ], [ 25.86867768, 5.7440959, 4.64144259 ], [ 5.31594514, 1.50739352, 17.78845234 ], [ 15.55816286, 3.61743574, 11.20097653 ], [ 42.69940354, 9.5261278, 3.06812859 ], [ 30.63079564, 9.07930183, 10.434057 ], [ 21.87091456, 5.4273388, 4.57477834 ], [ 25.98340277, 1.17401849, 9.65997258 ], [ 11.56039974, 3.30067864, 11.13431265 ], [ 43.09118764, 10.52261238, -2.34040438 ], [ 32.78067282, 8.39595222, 4.21912956 ], [ 22.47015801, 6.26929207, 10.77866387 ], [ 26.58264623, 2.01597175, 3.89528968 ], [ 12.16043544, 4.23485974, 17.30454179 ] ], "chemical_formula_anonymous": "A5B8", "chemical_formula_descriptive": "Te80V50", "chemical_formula_reduced": "Te8V5", "dimension_types": [ 1, 1, 0 ], "elements": [ "Te", "V" ], "elements_ratios": [ 0.6153846153846154, 0.38461538461538464 ], "immutable_id": "oc20-1695675", "lattice_vectors": [ [ 24.73351785, 0, -8.03387437 ], [ 26.81905623, 10.63330079, -12.79522837 ], [ 0, 0, 35.90570454 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 130, "species": [ { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ], "system_name": "star" } ]
[ -649.33867221 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.775212287902832, 0.8213767409324646, 19.72346305847168 ], [ 5.734978199005127, 1.8715648651123045, 19.52249908447266 ], [ 4.781170368194581, 0.4407680630683899, 19.8326358795166 ], [ 6.323283672332763, 0.6517910361289977, 20.626657485961918 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "C1H3", "chemical_formula_reduced": "CH3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-12", "lattice_vectors": [ [ 24.733518600463867, 0, -8.03387451171875 ], [ 26.819055557250977, 10.63330078125, -12.795228004455566 ], [ 0, 0, 35.905704498291016 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H", "H" ], "system_name": "CH3gas" } ]
[ -17.713 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 40.0561408996582, 9.733169555664062, 1.9867023229599032 ], [ 29.745626449584964, 7.606509685516357, 8.54623603820801 ], [ 19.537549972534183, 5.811574935913086, 13.12523365020752 ], [ 23.54759979248047, 1.2265293598175047, 8.22239685058594 ], [ 9.124597549438477, 3.353189468383789, 9.696736335754395 ], [ 45.5269889831543, 10.470101356506348, -0.902828574180604 ], [ 35.337894439697266, 8.216039657592773, 5.785217761993413 ], [ 24.85418128967285, 6.111057758331299, 11.581644058227539 ], [ 29.018447875976562, 1.9634609222412107, 5.332865715026857 ], [ 14.595445632934569, 4.090121269226074, 6.80720615386963 ], [ 20.10190773010254, 1.0441956520080564, 14.62080478668213 ], [ 36.6397705078125, 9.85815143585205, -3.663073539733886 ], [ 26.329254150390625, 7.731491088867187, 2.8964607715606703 ], [ 30.44174194335938, 3.4781708717346187, 7.981654644012452 ], [ 16.018739700317386, 5.604830741882325, 9.455994606018065 ], [ 38.63284683227539, 8.218460083007812, -0.662086725234982 ], [ 28.32233238220215, 6.091799736022949, 5.897447586059573 ], [ 18.011817932128906, 3.965139865875244, 12.456981658935549 ], [ 48.943363189697266, 10.345120429992676, -7.221620559692379 ], [ 8.431726455688477, 1.7429006099700928, 19.2204532623291 ], [ 41.24205780029297, 8.506640434265137, -2.531165361404418 ], [ 30.93154525756836, 6.379980564117431, 4.028368949890139 ], [ 20.621028900146484, 4.253320217132568, 10.587903022766112 ], [ 24.052841186523438, 0.3507815301418302, 15.22779655456543 ], [ 10.310514450073242, 2.126660108566284, 17.14743804931641 ], [ 22.53412628173828, 8.669839859008789, 9.283406257629396 ], [ 36.691646575927734, 5.897876262664794, 7.226068019866943 ], [ 26.646614074707035, 4.416519641876221, 2.4000322818756086 ], [ 6.0255842208862305, 0.16319926083087916, 15.519100189208986 ], [ 16.33609962463379, 2.2898595333099365, 8.959567070007326 ], [ 42.471546173095696, 7.437323570251464, 4.949373245239262 ], [ 32.117462158203125, 5.153450965881348, -0.48949822783469943 ], [ 21.806947708129883, 3.026790857315063, 6.070035934448244 ], [ 28.004974365234375, 9.406771659851074, 6.393876075744629 ], [ 11.496432304382324, 0.900130808353424, 12.629570007324219 ], [ 12.919726371765138, 2.4148406982421875, 15.278358459472656 ], [ 28.38486671447754, 9.479243278503418, 9.145508766174316 ], [ 43.85126876831055, 8.794820785522461, -4.4002437591552725 ], [ 23.230241775512695, 4.541501045227051, 8.71882438659668 ], [ 33.54075622558594, 6.668160915374756, 2.1592905521392813 ], [ 35.533836364746094, 5.028470039367676, 5.1602773666381845 ], [ 25.512439727783203, 3.1809802055358887, 11.489331245422365 ], [ 14.878896713256838, 0.2309608161449431, 17.75678825378418 ], [ 21.11083221435547, 7.155129909515381, 6.634617805480957 ], [ 31.421346664428707, 9.281789779663086, 0.07508347183466275 ], [ 13.409527778625488, 5.316650390625, 11.325073242187502 ], [ 27.832530975341797, 3.1899902820587154, 9.850732803344728 ], [ 17.714452743530273, 0.7590517997741697, 16.202281951904297 ], [ 23.720043182373047, 7.443310737609863, 4.7655391693115225 ], [ 34.03055953979492, 9.569971084594727, -1.7939950227737407 ], [ 37.67658233642578, 8.267290115356445, 6.895827293395998 ], [ 27.467952728271488, 6.452553749084472, 0.9058551788330071 ], [ 17.157438278198242, 4.325893402099609, 7.465389251708984 ], [ 21.269926071166992, 0.07257323712110499, 12.550583839416506 ], [ 6.846923351287842, 2.199233293533325, 14.024923324584961 ], [ 37.494148254394524, 9.497397422790527, 1.3285187482833907 ], [ 27.183633804321293, 7.370737552642822, 7.888052940368652 ], [ 17.314634323120117, 5.347704410552978, 14.603690147399902 ], [ 20.985607147216797, 0.990756869316101, 7.564213275909425 ], [ 31.29612350463867, 3.117417097091675, 1.0046788454055797 ], [ 41.4388313293457, 9.240991592407227, 6.842720031738284 ], [ 30.99462890625, 6.837736129760742, 1.3254371881484985 ], [ 20.684112548828125, 4.711076259613037, 7.884971141815186 ], [ 24.74786949157715, 0.7655709385871885, 12.749412536621096 ], [ 10.3735990524292, 2.584415912628174, 14.44450569152832 ], [ 13.689560890197756, 4.649590492248535, 13.854437828063963 ], [ 27.880807876586914, 2.908394813537597, 12.455060958862303 ], [ 17.458932876586914, 0.6055743694305419, 7.1446313858032235 ], [ 23.656959533691406, 6.9855546951293945, 7.468471050262453 ], [ 33.967472076416016, 9.112215042114258, 0.9089367389678971 ], [ 35.99441146850585, 7.015864849090575, 3.4152953624725364 ], [ 25.843341827392578, 4.9540863037109375, 9.547844886779787 ], [ 16.51434898376465, 2.219766855239868, 17.98531150817871 ], [ 46.304927825927734, 9.142525672912598, -3.144238471984861 ], [ 5.062866687774658, 0.6358845829963683, 11.125329971313478 ], [ 12.390828132629396, 0.3732750117778777, 16.95682716369629 ], [ 1.5555810928344727, 0.5457433462142944, 24.294651031494144 ], [ 18.657176971435547, 6.8074259757995605, 5.378612518310547 ], [ 22.769664764404297, 2.554105758666992, 10.463807106018065 ], [ 33.080177307128906, 4.680765628814697, 3.9042723178863556 ], [ 8.461386680603026, 0.11068841069936744, 16.956676483154297 ], [ 25.31606292724609, 8.596220016479492, 10.80675792694092 ], [ 39.39292907714844, 6.490668773651123, -2.7219257354736324 ], [ 18.771902084350586, 2.2373485565185547, 10.397142410278322 ], [ 29.082416534423825, 4.364008903503418, 3.837608575820925 ], [ 39.992176055908196, 7.332622051239014, 3.481959819793705 ], [ 29.681659698486328, 5.205962181091309, 10.041493415832521 ], [ 19.371145248413086, 3.0793018341064453, 4.632460117340088 ], [ 25.569171905517578, 9.459281921386719, 4.956299781799317 ], [ 9.060629844665527, 0.9526416659355162, 11.191993713378908 ], [ 14.058424949645996, 1.1359033584594724, 13.287753105163576 ], [ 30.405029296875, 9.904937744140625, 7.383833408355714 ], [ 44.818359375, 8.065943717956543, 6.129608631134035 ], [ 24.368940353393555, 3.2625634670257564, 6.728219509124757 ], [ 34.6794548034668, 5.389223575592041, 0.16868497431278126 ], [ 44.705650329589844, 8.434067726135254, 0.5913488864898675 ], [ 34.14535140991211, 6.3112874031066895, 7.081073760986332 ], [ 24.686351776123043, 4.6154351234436035, 13.57921123504639 ], [ 30.28264808654785, 10.5607271194458, 2.065689086914064 ], [ 13.7741060256958, 2.054086923599243, 8.301383018493654 ], [ 17.598424911499027, 1.5353769063949583, 13.743246078491211 ], [ 34.37089538574219, 10.101591110229492, 7.45263481140137 ], [ 23.783126831054688, 7.901066303253173, 2.0626070499420197 ], [ 27.895614624023434, 3.6477460861206055, 7.147801399230958 ], [ 38.20613098144531, 5.77440595626831, 0.5882669687271131 ], [ 41.17897415161133, 8.048885345458984, 0.17176689207553955 ], [ 30.86846160888672, 5.922224521636963, 6.731300830841067 ], [ 20.697664260864258, 3.4983024597167964, 13.299178123474123 ], [ 26.755971908569336, 10.175544738769531, 1.6461069583892851 ], [ 10.870747566223145, 1.8259204626083374, 19.75859260559082 ], [ 18.472394943237305, 5.952535152435303, 10.711999893188478 ], [ 32.907928466796875, 3.682169198989868, 9.271962165832521 ], [ 22.266292572021484, 1.9221484661102295, 16.105239868164062 ], [ 28.782909393310547, 8.079195022583008, 4.152465820312502 ], [ 39.09342575073242, 10.205855369567871, -2.407068729400636 ], [ 46.555877685546875, 9.811631202697754, 3.6738972663879395 ], [ 36.17919158935547, 7.870756149291992, -1.918091773986815 ], [ 25.868677139282227, 5.744095802307129, 4.641442775726319 ], [ 5.222195148468018, 1.4768819808959959, 17.722492218017578 ], [ 15.558162689208984, 3.6174356937408447, 11.200976371765138 ], [ 42.70059585571289, 9.523279190063477, 3.064689159393316 ], [ 30.06954002380371, 8.409639358520508, 10.960265159606937 ], [ 21.87091445922852, 5.427338600158691, 4.574778556823731 ], [ 25.983402252197262, 1.1740185022354124, 9.659972190856939 ], [ 11.560400009155275, 3.3006787300109863, 11.134312629699707 ], [ 43.0911865234375, 10.522612571716309, -2.3404042720794633 ], [ 32.78067398071289, 8.395952224731445, 4.2191295623779315 ], [ 22.470157623291016, 6.269291877746581, 10.77866363525391 ], [ 26.582645416259766, 2.0159716606140132, 3.895289659500122 ], [ 12.16521167755127, 4.225276947021484, 17.315706253051758 ], [ 32.337623596191406, 3.0847392082214355, 12.520389556884766 ], [ 32.75830459594726, 4.1004743576049805, 12.557853698730472 ], [ 31.242654800415036, 3.1408467292785645, 12.401554107666017 ], [ 7.840486526489259, 2.5609633922576904, 21.505735397338867 ] ], "chemical_formula_anonymous": "AB3C50D80", "chemical_formula_descriptive": "V50Te80C1H3", "chemical_formula_reduced": "CH3Te80V50", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Te", "V" ], "elements_ratios": [ 0.007462686567164179, 0.022388059701492536, 0.5970149253731343, 0.373134328358209 ], "immutable_id": "oc20-2184609", "lattice_vectors": [ [ 24.733518600463867, 0, -8.03387451171875 ], [ 26.819055557250977, 10.63330078125, -12.795228004455566 ], [ 0, 0, 35.905704498291016 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 134, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "C", "H", "H", "H" ], "system_name": "CH3star" } ]
[]
[]
[]
[]
[]
CH3gas + star -> CH3star
[ 1, 2, 2 ]
{ "shift": 0.011, "sites_coords": [ [ 5.78, 0.82, 19.72 ] ], "top": true }
oc20-is2re_all_val_id_data
-1.038282
[]
[]
[ { "cartesian_site_positions": [ [ 3.63973166, 6.41254607, 19.20992035 ], [ -1.61138996, 9.84133151, 16.71497147 ], [ -0.52971106, 2.98376063, 23.27320273 ], [ -6.86251157, 13.27011695, 14.22002293 ], [ 9.02586939, 0.44502481, 14.0835968 ], [ 3.35383082, 3.83743838, 23.19234289 ], [ -6.72749547, 10.73138113, 17.8337773 ], [ -1.47637385, 7.30259569, 20.32872584 ], [ 3.96054872, 3.02010878, 16.67642403 ], [ -1.6287686, 7.26819509, 24.85593238 ], [ -2.37225179, 13.3064651, 18.85827069 ], [ -5.56234945, 9.88846607, 23.80570666 ], [ -0.71551202, 3.8374621, 18.18542696 ], [ -5.96663363, 7.26624754, 15.69047808 ], [ 4.5356096, 0.40867666, 20.6803755 ], [ -1.48455235, 10.88010401, 22.67672168 ], [ 6.1363748, 3.8599478, 19.61779225 ], [ 0.88525319, 7.28873324, 17.12284337 ], [ 2.01664395, 0.4351691, 23.73444456 ], [ -4.36586843, 10.71751868, 14.62789483 ], [ 6.52922624, 2.99762308, 13.67572489 ], [ 1.27810463, 6.42640852, 22.41580281 ], [ -9.22413861, 13.2839794, 17.42590539 ], [ -3.97301699, 9.85519396, 19.92085394 ], [ -3.77145862, 11.95827462, 16.28484167 ], [ 2.66035541, 1.8016287, 25.19557246 ], [ 1.479663, 8.52948918, 18.77979055 ], [ -2.68977972, 5.10070374, 22.84307293 ], [ -4.5674268, 8.61443802, 18.26390709 ], [ -9.81854842, 12.04322346, 15.76895855 ], [ 0.68369481, 5.18565258, 20.75885564 ], [ -2.9641315, 4.12598823, 24.68640094 ], [ 7.31770229, 2.0692956, 19.31894891 ], [ 2.06658067, 5.49808104, 16.82400003 ], [ -8.43566256, 12.35565192, 23.06912941 ], [ -3.18454095, 8.92686648, 14.32905149 ], [ 5.34789878, 4.78827514, 13.97456791 ], [ 0.09677716, 8.21706058, 22.71464584 ], [ 1.17845606, 1.3594897, 18.03785063 ], [ -5.15434445, 11.64584602, 20.21969729 ], [ -3.2923349, 5.02581138, 19.37813568 ], [ 0.87710782, 8.45459682, 15.3148533 ], [ 1.95878672, 1.59702594, 21.87308423 ], [ -2.9580297, 9.73889367, 25.01615953 ], [ -0.81726071, 3.5307006, 15.03871849 ], [ 3.35218201, 6.95948604, 22.21046258 ], [ 4.4338609, 0.10191516, 17.53366737 ], [ -1.89893961, 10.38827148, 19.71551403 ], [ 6.53737161, 1.8317595, 15.48371496 ], [ 0.98089749, 5.36285441, 24.27562935 ], [ -9.21599324, 12.11811582, 19.2338958 ], [ -3.96487163, 8.68933038, 21.72884434 ], [ 4.06229742, 3.32687028, 19.82313215 ], [ -1.1888242, 6.75565572, 17.32818361 ], [ -2.27050309, 13.6132266, 22.00497881 ], [ -6.43994581, 10.18444116, 14.83323473 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "S32Si8Sr16", "chemical_formula_reduced": "S4SiSr2", "dimension_types": [ 1, 1, 0 ], "elements": [ "S", "Si", "Sr" ], "elements_ratios": [ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ], "immutable_id": "oc20-2318463", "lattice_vectors": [ [ 9.42056434, 0, -1.56833384 ], [ -11.58392213, 13.71514176, -0.31310188 ], [ 0, 0, 33.70507973 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 56, "species": [ { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ], "system_name": "star" } ]
[ -262.74724993 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.250404357910155, 1.7165197134017947, 24.305402755737305 ], [ 4.30505084991455, 2.7281832695007324, 24.42351722717285 ], [ 3.5319180488586426, 1.340288519859314, 24.923973083496094 ], [ 5.1513848304748535, 1.2980256080627441, 24.53669738769531 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "N1H3", "chemical_formula_reduced": "H3N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-72", "lattice_vectors": [ [ 9.420564651489258, 0, -1.5683338642120361 ], [ -11.583922386169434, 13.715141296386719, -0.3131018877029419 ], [ 0, 0, 33.705078125 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "H", "H", "H" ], "system_name": "H3Ngas" } ]
[ -18.514 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.6397316455841056, 6.412546157836914, 19.20992088317871 ], [ -1.6113899946212786, 9.841331481933594, 16.7149715423584 ], [ -0.5297110676765443, 2.9837605953216553, 23.27320289611816 ], [ -6.862511634826661, 13.270116806030273, 14.2200231552124 ], [ 9.025869369506836, 0.4450248181819917, 14.083597183227539 ], [ 3.577977418899536, 3.902655363082886, 22.851064682006836 ], [ -6.727495670318604, 10.7313814163208, 17.833776473999023 ], [ -1.4763737916946416, 7.302595615386963, 20.328725814819336 ], [ 3.960548639297485, 3.020108699798584, 16.676424026489258 ], [ -2.640072107315065, 7.646011352539063, 24.31993865966797 ], [ -2.372251749038698, 13.306465148925781, 18.8582706451416 ], [ -6.011523246765137, 10.030229568481445, 23.3519229888916 ], [ -0.7155120372772221, 3.8374621868133545, 18.185426712036133 ], [ -5.966633796691896, 7.266247749328614, 15.690478324890137 ], [ 4.535609722137451, 0.4086766541004182, 20.680376052856445 ], [ -1.5593401193618777, 10.90650463104248, 22.664987564086914 ], [ 6.136374950408935, 3.8599479198455815, 19.6177921295166 ], [ 0.8852531909942625, 7.288733005523682, 17.12284278869629 ], [ 1.975225687026977, 0.3657030165195465, 23.64146614074707 ], [ -4.365868568420411, 10.71751880645752, 14.627894401550291 ], [ 6.529226303100586, 2.997622966766358, 13.675724983215332 ], [ 1.278104662895202, 6.426408290863037, 22.41580200195312 ], [ -9.224138259887697, 13.283979415893555, 17.425905227661133 ], [ -3.9730169773101816, 9.855194091796875, 19.92085456848144 ], [ -3.7714586257934584, 11.958274841308594, 16.284841537475586 ], [ 2.723088264465332, 1.5979090929031374, 25.295391082763672 ], [ 1.4796630144119256, 8.529489517211914, 18.7797908782959 ], [ -2.6897797584533696, 5.100703716278076, 22.84307289123535 ], [ -4.5674266815185565, 8.6144380569458, 18.263906478881836 ], [ -9.818548202514648, 12.04322338104248, 15.76895809173584 ], [ 0.6836948394775391, 5.185652732849121, 20.75885581970215 ], [ 6.03694772720337, 2.1394364833831787, 23.119678497314453 ], [ 7.317702293395995, 2.069295644760132, 19.31894874572754 ], [ 2.0665807723999015, 5.498081207275391, 16.823999404907227 ], [ -8.435662269592287, 12.35565185546875, 23.069129943847653 ], [ -3.1845409870147705, 8.92686653137207, 14.329051017761229 ], [ 5.347898960113526, 4.788275241851807, 13.974568367004395 ], [ 0.09677716344594887, 8.217061042785645, 22.714645385742184 ], [ 1.1784560680389402, 1.3594896793365479, 18.03785133361816 ], [ -5.154344558715821, 11.645846366882324, 20.219697952270508 ], [ -3.29233479499817, 5.025811195373535, 19.378135681152344 ], [ 0.877107799053192, 8.454596519470215, 15.314853668212889 ], [ 1.9587867259979248, 1.597025990486145, 21.873085021972656 ], [ -3.4782664775848398, 10.24237060546875, 24.810361862182617 ], [ -0.8172607421875001, 3.53070068359375, 15.038718223571777 ], [ 3.3521819114685045, 6.95948600769043, 22.21046257019043 ], [ 4.433860778808594, 0.10191515833139426, 17.533666610717773 ], [ -1.8989396095275892, 10.38827133178711, 19.715513229370117 ], [ 6.537371635437012, 1.8317594528198242, 15.483715057373045 ], [ 1.1907202005386346, 5.2268452644348145, 24.19721412658691 ], [ -9.21599292755127, 12.118115425109863, 19.233896255493164 ], [ -3.9648716449737558, 8.689330101013184, 21.728843688964844 ], [ 4.062297344207763, 3.3268702030181885, 19.823131561279297 ], [ -1.1888241767883307, 6.755655765533447, 17.328184127807614 ], [ -2.270503044128419, 13.613226890563965, 22.004978179931637 ], [ -6.439945697784424, 10.184441566467285, 14.833234786987305 ], [ 5.909640789031982, 1.1679534912109375, 24.61830711364746 ], [ 6.492444515228271, 1.6342276334762573, 25.328245162963864 ], [ 4.065089225769043, 1.2489759922027588, 25.087678909301758 ], [ 6.366469860076903, 0.25949364900589, 24.453630447387695 ] ], "chemical_formula_anonymous": "AB3C8D16E32", "chemical_formula_descriptive": "Sr16Si8S32N1H3", "chemical_formula_reduced": "H3NS32Si8Sr16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "S", "Si", "Sr" ], "elements_ratios": [ 0.05, 0.016666666666666666, 0.5333333333333333, 0.13333333333333333, 0.26666666666666666 ], "immutable_id": "oc20-2318463", "lattice_vectors": [ [ 9.420564651489258, 0, -1.5683338642120361 ], [ -11.583922386169434, 13.715141296386719, -0.3131018877029419 ], [ 0, 0, 33.705078125 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 60, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N", "H", "H", "H" ], "system_name": "H3Nstar" } ]
[]
[]
[]
[]
[]
H3Ngas + star -> H3Nstar
[ 1, 1, 2 ]
{ "shift": 0.028, "sites_coords": [ [ 4.25, 1.72, 24.31 ] ], "top": false }
oc20-is2re_all_val_id_data
-3.06709
[]
[]
[ { "cartesian_site_positions": [ [ 3.69512236, 4.86887247, 17.89668692 ], [ 3.69512236, 25.0267467, 13.62992714 ], [ 3.69512236, 11.58329186, 17.896687 ], [ 3.69512236, 31.74116609, 13.62992722 ], [ 3.6951224, 18.31985628, 13.62992695 ], [ 3.6951224, 38.47773052, 13.62992694 ], [ 3.69512232, 1.83404363, 17.89668668 ], [ 3.69512232, 21.99191786, 13.6299269 ], [ 3.69512236, 8.49063935, 17.89668692 ], [ 3.69512236, 28.64851358, 13.62992714 ], [ 3.6951224, 15.21861732, 13.62992695 ], [ 3.6951224, 35.37649156, 13.62992694 ], [ 3.81968253, 4.74175893, 21.94857961 ], [ 3.72939048, 25.06234632, 17.84619579 ], [ 3.90464818, 11.90629639, 21.79905681 ], [ 3.70334526, 31.86269227, 17.88153621 ], [ 3.6951224, 18.31985628, 17.89668672 ], [ 3.72991401, 38.37242538, 17.83809603 ], [ 4.02497621, 1.70605483, 21.59218343 ], [ 3.69512232, 21.99191786, 17.89668668 ], [ 3.97454618, 8.51728564, 21.68323619 ], [ 3.69991981, 28.55483188, 17.8882069 ], [ 3.6951224, 15.21861732, 17.89668672 ], [ 3.7819308, 35.25639175, 17.74638674 ], [ 7.39024472, 4.86887247, 20.03006681 ], [ 7.39024472, 25.0267467, 15.76330703 ], [ 7.39024472, 11.58329186, 20.03006689 ], [ 7.39024472, 31.74116609, 15.76330711 ], [ 7.39024476, 18.31985628, 15.76330684 ], [ 7.39024476, 38.47773052, 15.76330683 ], [ 7.39024468, 1.83404363, 20.03006657 ], [ 7.39024468, 21.99191786, 15.76330679 ], [ 7.39024472, 8.49063935, 20.03006681 ], [ 7.39024472, 28.64851358, 15.76330703 ], [ 7.39024476, 15.21861732, 15.76330684 ], [ 7.39024476, 35.37649156, 15.76330683 ], [ 7.51625009, 4.74168596, 24.08265312 ], [ 7.42524034, 25.06223101, 19.97969899 ], [ 7.60061014, 11.90667294, 23.93313282 ], [ 7.39859607, 31.86260841, 20.01487795 ], [ 7.39024476, 18.31985628, 20.03006661 ], [ 7.42527437, 38.37234757, 19.97161678 ], [ 0.33023371, 1.70629028, 19.45906416 ], [ 7.39024468, 21.99191786, 20.03006657 ], [ 7.66842669, 8.51720017, 23.81616859 ], [ 7.39499912, 28.55477422, 20.02161958 ], [ 7.39024476, 15.21861732, 20.03006661 ], [ 7.47704987, 35.25635909, 19.87982109 ], [ 2.46341496, 9.97014184, 15.76330711 ], [ 6.15853732, 30.12801608, 13.62992722 ], [ 2.46341492, 16.70265212, 15.76330679 ], [ 6.15853728, 36.86052635, 13.6299269 ], [ 2.46341496, 0.38664254, 15.76330686 ], [ 2.46341496, 20.54451678, 15.76330686 ], [ 2.46341488, 7.01360498, 15.76330698 ], [ 6.15853724, 27.17147921, 13.62992709 ], [ 2.46341488, 13.76739592, 15.76330698 ], [ 6.15853724, 33.92527015, 13.62992709 ], [ 1.23170744, 6.34123223, 13.62992695 ], [ 4.9268298, 26.49910646, 15.76330683 ], [ 1.23170744, 13.01991251, 13.62992703 ], [ 4.9268298, 33.17778675, 15.76330692 ], [ 4.9268298, 19.75570086, 15.76330683 ], [ 4.9268298, 39.91357509, 11.49654706 ], [ 2.41291708, 10.18391731, 20.12230342 ], [ 6.15853732, 30.12801608, 17.896687 ], [ 2.49569798, 16.66571443, 19.99013202 ], [ 6.15853728, 36.86052635, 17.89668668 ], [ 5.97466566, 40.22279648, 18.21325079 ], [ 2.38644707, 20.85943317, 20.19120216 ], [ 2.2915278, 6.69332014, 20.33206121 ], [ 6.15853724, 27.17147921, 17.89668687 ], [ 2.22422588, 13.75718918, 20.44142774 ], [ 6.15853724, 33.92527015, 17.89668687 ], [ 1.23170744, 6.34123223, 17.89668672 ], [ 4.808059, 26.33234319, 20.24918049 ], [ 8.46884259, 14.20311563, 22.42528277 ], [ 4.79281913, 33.47970856, 20.2635302 ], [ 4.73105612, 19.51069117, 20.38188026 ], [ 4.9268298, 39.91357509, 15.76330683 ], [ 6.15853732, 9.97014184, 17.896687 ], [ 9.85365968, 30.12801608, 15.76330711 ], [ 6.15853728, 16.70265212, 17.89668668 ], [ 9.85365964, 36.86052635, 15.76330679 ], [ 6.15853732, 0.38664254, 17.89668675 ], [ 6.15853732, 20.54451678, 17.89668675 ], [ 6.15853724, 7.01360498, 17.89668687 ], [ 9.8536596, 27.17147921, 15.76330698 ], [ 6.15853724, 13.76739592, 17.89668687 ], [ 9.8536596, 33.92527015, 15.76330698 ], [ 4.9268298, 6.34123223, 15.76330684 ], [ 8.62195216, 26.49910646, 17.89668672 ], [ 4.9268298, 13.01991251, 15.76330692 ], [ 8.62195216, 33.17778675, 17.89668681 ], [ 8.62195216, 19.75570086, 17.89668672 ], [ 8.62195216, 39.91357509, 13.62992695 ], [ 6.10776456, 10.18536263, 22.25684897 ], [ 9.85365968, 30.12801608, 20.03006689 ], [ 6.19019742, 16.66672232, 22.12299747 ], [ 9.85365964, 36.86052635, 20.03006657 ], [ 9.66978318, 40.22326938, 20.34708166 ], [ 6.08187465, 20.85981375, 22.32483541 ], [ 5.98705862, 6.69211147, 22.46604925 ], [ 9.8536596, 27.17147921, 20.03006676 ], [ 5.92007064, 13.75588698, 22.57494848 ], [ 9.8536596, 33.92527015, 20.03006676 ], [ 4.9268298, 6.34123223, 20.03006661 ], [ 8.5031998, 26.33205655, 22.38249999 ], [ 4.77435919, 14.20388163, 20.2920808 ], [ 8.48707118, 33.47962511, 22.39675404 ], [ 8.42621211, 19.51032913, 22.515323 ], [ 8.62195216, 39.91357509, 17.89668672 ], [ 1.23170744, 3.6676974, 13.62992703 ], [ 4.9268298, 23.82557163, 15.76330692 ], [ 1.23170748, 10.3297817, 13.62992701 ], [ 4.92682984, 30.48765594, 15.7633069 ], [ 4.92682984, 17.09197203, 15.76330681 ], [ 4.92682984, 37.24984626, 15.76330681 ], [ 2.46341496, 3.05881308, 15.76330711 ], [ 2.46341496, 23.21668732, 15.76330711 ], [ 1.23170744, 3.6676974, 17.89668681 ], [ 4.98023951, 23.85303351, 19.94150671 ], [ 1.23170748, 10.3297817, 17.89668679 ], [ 4.99371872, 31.00307827, 19.91354322 ], [ 4.9370259, 16.93835411, 20.02621847 ], [ 5.0055695, 35.94157281, 19.89381436 ], [ 2.46341496, 3.05881308, 20.03006689 ], [ 2.64485747, 23.20941073, 19.71934555 ], [ 4.9268298, 3.6676974, 15.76330692 ], [ 8.62195216, 23.82557163, 17.89668681 ], [ 4.92682984, 10.3297817, 15.7633069 ], [ 8.6219522, 30.48765594, 17.89668679 ], [ 8.6219522, 17.09197203, 17.8966867 ], [ 8.6219522, 37.24984626, 17.8966867 ], [ 6.15853732, 3.05881308, 17.896687 ], [ 6.15853732, 23.21668732, 17.896687 ], [ 4.9268298, 3.6676974, 20.0300667 ], [ 8.67524868, 23.85290491, 22.07523969 ], [ 4.92682984, 10.3297817, 20.03006668 ], [ 8.68885627, 31.0030182, 22.04679862 ], [ 8.63236649, 16.93826703, 22.15962093 ], [ 8.70054701, 35.94161958, 22.02723231 ], [ 6.15853732, 3.05881308, 22.16344678 ], [ 6.34020124, 23.20910272, 21.85256979 ] ], "chemical_formula_anonymous": "A2B3C4", "chemical_formula_descriptive": "Ga64Ni32Sc48", "chemical_formula_reduced": "Ga4Ni2Sc3", "dimension_types": [ 1, 0, 1 ], "elements": [ "Ga", "Ni", "Sc" ], "elements_ratios": [ 0.4444444444444444, 0.2222222222222222, 0.3333333333333333 ], "immutable_id": "oc20-1592418", "lattice_vectors": [ [ 7.39024472, 0, 4.26675978 ], [ 3.69512236, 40.31574847, -2.13337989 ], [ 0, 0, 34.13407823 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 144, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ], "system_name": "star" } ]
[ -618.84025176 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.055557727813721, 20.379268646240234, 21.519796371459957 ], [ 4.2885236740112305, 18.89602661132813, 21.28290557861328 ], [ 3.5936276912689213, 20.71017074584961, 22.426450729370117 ], [ 3.9905896186828613, 18.182802200317383, 22.022802352905273 ], [ 4.450947284698486, 21.325788497924805, 20.53787612915039 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "C2H2O1", "chemical_formula_reduced": "C2H2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.4, 0.4, 0.2 ], "immutable_id": "oc20-27", "lattice_vectors": [ [ 7.390244483947754, 0, 4.266759872436523 ], [ 3.695122241973877, 40.31575012207031, -2.1333799362182617 ], [ 0, 0, 34.13407897949219 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O" ], "system_name": "C2H2Ogas" } ]
[ -28.722 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.695122241973877, 4.86887264251709, 17.896686553955078 ], [ 3.695122241973877, 25.02674674987793, 13.629926681518555 ], [ 3.695122241973877, 11.58329200744629, 17.896686553955078 ], [ 3.695122241973877, 31.741165161132812, 13.62992763519287 ], [ 3.6951224803924556, 18.319856643676758, 13.629926681518553 ], [ 3.6951224803924556, 38.47772979736328, 13.629926681518555 ], [ 3.695122241973877, 1.8340436220169067, 17.896686553955078 ], [ 3.695122241973877, 21.991918563842773, 13.629926681518553 ], [ 3.695122241973877, 8.490639686584473, 17.896686553955078 ], [ 3.6951222419738765, 28.648513793945312, 13.629926681518555 ], [ 3.695122480392456, 15.218617439270021, 13.629926681518555 ], [ 3.695122480392456, 35.37649154663086, 13.629926681518553 ], [ 4.131828784942628, 4.77165412902832, 22.116010665893555 ], [ 3.890584468841553, 25.088726043701172, 17.8865909576416 ], [ 4.012928009033203, 11.867490768432619, 21.916580200195312 ], [ 3.7006561756134033, 31.864225387573242, 17.885635375976562 ], [ 3.6951224803924556, 18.319856643676758, 17.896686553955078 ], [ 3.729538440704346, 38.384090423583984, 17.822629928588867 ], [ 4.012602806091309, 1.7209458351135256, 21.587348937988278 ], [ 3.695122241973877, 21.991918563842773, 17.896686553955075 ], [ 3.811325311660767, 8.492615699768066, 21.559274673461914 ], [ 3.705417394638062, 28.578123092651367, 17.857723236083984 ], [ 3.695122480392456, 15.218617439270021, 17.896686553955075 ], [ 3.7907841205596924, 35.26051330566406, 17.73524475097656 ], [ 7.390244483947755, 4.86887264251709, 20.030067443847656 ], [ 7.390244483947754, 25.02674674987793, 15.763306617736816 ], [ 7.390244483947754, 11.58329200744629, 20.030067443847656 ], [ 7.390244483947753, 31.741165161132812, 15.763307571411131 ], [ 7.390244960784912, 18.319856643676758, 15.763306617736816 ], [ 7.390244960784911, 38.47772979736328, 15.763306617736816 ], [ 7.390244483947754, 1.8340436220169067, 20.030067443847656 ], [ 7.390244483947754, 21.991918563842773, 15.763306617736815 ], [ 7.390244483947754, 8.490639686584473, 20.030067443847656 ], [ 7.390244483947754, 28.648513793945312, 15.763306617736816 ], [ 7.390244960784912, 15.218617439270021, 15.763306617736816 ], [ 7.390244960784911, 35.37649154663086, 15.763306617736816 ], [ 7.212646007537843, 4.771485328674317, 23.893756866455078 ], [ 7.144656658172607, 25.095012664794925, 19.922340393066406 ], [ 7.400351524353027, 11.808854103088379, 23.997095108032227 ], [ 7.397720813751221, 31.86873435974121, 20.02019500732422 ], [ 7.390244960784912, 18.319856643676758, 20.030067443847656 ], [ 7.4374361038208, 38.383453369140625, 19.96424102783203 ], [ 0.33775684237480164, 1.720599889755249, 19.46907234191894 ], [ 7.390244483947754, 21.991918563842773, 20.030067443847656 ], [ 7.866468906402589, 8.48179817199707, 23.88312530517578 ], [ 7.432932376861573, 28.60294342041016, 19.983909606933594 ], [ 7.390244960784912, 15.218617439270021, 20.030067443847653 ], [ 7.481891632080079, 35.26059341430665, 19.866090774536133 ], [ 2.463414907455445, 9.970141410827637, 15.763307571411131 ], [ 6.1585373878479, 30.128015518188477, 13.62992763519287 ], [ 2.463414907455445, 16.702651977539062, 15.763306617736816 ], [ 6.1585373878479, 36.86052703857422, 13.629926681518555 ], [ 2.4634149074554443, 0.3866425454616547, 15.763306617736816 ], [ 2.4634149074554443, 20.544517517089844, 15.763306617736815 ], [ 2.463414907455445, 7.013605117797852, 15.763306617736816 ], [ 6.1585373878479, 27.171478271484375, 13.629926681518553 ], [ 2.4634149074554443, 13.767395973205566, 15.763306617736816 ], [ 6.1585373878479, 33.925270080566406, 13.629926681518555 ], [ 1.2317074537277222, 6.3412322998046875, 13.629926681518555 ], [ 4.92682981491089, 26.499107360839847, 15.763306617736815 ], [ 1.2317074537277224, 13.019912719726564, 13.629926681518553 ], [ 4.92682981491089, 33.177787780761726, 15.763306617736815 ], [ 4.92682981491089, 19.755701065063477, 15.763306617736816 ], [ 4.926829814910889, 39.91357421875, 11.496546745300291 ], [ 2.402921676635742, 10.37700080871582, 20.13873291015625 ], [ 6.1585373878479, 30.128015518188477, 17.896686553955078 ], [ 2.420490026473999, 16.524747848510742, 20.014221191406246 ], [ 6.1585373878479, 36.86052703857422, 17.896686553955075 ], [ 5.9780240058898935, 40.22706604003906, 18.2059268951416 ], [ 8.263219833374023, 22.172496795654297, 23.2734203338623 ], [ 2.261668920516968, 6.330958366394044, 20.394014358520508 ], [ 6.1585373878479, 27.171478271484375, 17.896686553955078 ], [ 2.2429144382476807, 13.607277870178224, 20.31135368347168 ], [ 6.1585373878479, 33.925270080566406, 17.896686553955078 ], [ 1.2317074537277222, 6.3412322998046875, 17.896686553955078 ], [ 4.107707977294922, 25.521108627319336, 20.797794342041016 ], [ 8.605615615844727, 13.39264488220215, 22.16336441040039 ], [ 4.791196823120117, 33.466068267822266, 20.272045135498047 ], [ 4.708433151245117, 19.542510986328125, 20.290912628173828 ], [ 4.926829814910889, 39.91357421875, 15.763306617736816 ], [ 6.158537387847901, 9.970141410827637, 17.896686553955078 ], [ 9.853659629821777, 30.128015518188477, 15.763307571411133 ], [ 6.1585373878479, 16.702651977539062, 17.896686553955078 ], [ 9.853659629821777, 36.86052703857422, 15.763306617736816 ], [ 6.158537387847901, 0.3866425454616547, 17.896686553955078 ], [ 6.1585373878479, 20.544517517089844, 17.896686553955078 ], [ 6.1585373878479, 7.013605117797852, 17.896686553955078 ], [ 9.85365962982178, 27.171478271484375, 15.763306617736815 ], [ 6.1585373878479, 13.767395973205566, 17.896686553955078 ], [ 9.85365962982178, 33.925270080566406, 15.763306617736816 ], [ 4.92682981491089, 6.3412322998046875, 15.763306617736815 ], [ 8.621952056884767, 26.499107360839847, 17.896686553955078 ], [ 4.926829814910889, 13.019912719726564, 15.763306617736816 ], [ 8.621952056884766, 33.177787780761726, 17.896686553955078 ], [ 8.621952056884767, 19.755701065063477, 17.896686553955078 ], [ 8.621952056884766, 39.91357421875, 13.629926681518555 ], [ 6.1015639305114755, 9.94449520111084, 22.269474029541016 ], [ 9.853659629821777, 30.128015518188477, 20.030067443847653 ], [ 6.237222194671632, 16.579870223999023, 22.16153907775879 ], [ 9.853659629821777, 36.86052703857422, 20.030067443847656 ], [ 9.677618980407715, 40.26307678222656, 20.333229064941406 ], [ 6.057641029357911, 20.84195327758789, 22.313583374023438 ], [ 5.997893810272217, 6.959264755249024, 22.431835174560547 ], [ 9.85365962982178, 27.171478271484375, 20.030067443847653 ], [ 6.0130815505981445, 13.863165855407717, 22.54584693908691 ], [ 9.85365962982178, 33.925270080566406, 20.030067443847653 ], [ 4.92682981491089, 6.3412322998046875, 20.030067443847656 ], [ 8.59957218170166, 26.474641799926758, 22.267251968383786 ], [ 4.850174427032472, 13.8756685256958, 20.15873908996582 ], [ 8.488634109497072, 33.44189834594727, 22.396310806274414 ], [ 8.606428146362305, 19.65561103820801, 22.448200225830078 ], [ 8.621952056884766, 39.91357421875, 17.896686553955078 ], [ 1.2317074537277224, 3.6676974296569824, 13.629926681518555 ], [ 4.926829814910889, 23.825571060180664, 15.763306617736816 ], [ 1.2317074537277222, 10.329781532287598, 13.629926681518553 ], [ 4.92682981491089, 30.48765563964844, 15.763306617736816 ], [ 4.926829814910889, 17.091972351074222, 15.763306617736815 ], [ 4.92682981491089, 37.249847412109375, 15.763306617736815 ], [ 2.463414907455445, 3.0588130950927734, 15.763307571411133 ], [ 2.4634149074554443, 23.21668815612793, 15.763307571411133 ], [ 1.2317074537277224, 3.6676974296569824, 17.896686553955075 ], [ 4.99529790878296, 23.44550323486328, 20.02439308166504 ], [ 1.2317074537277222, 10.329781532287598, 17.896686553955078 ], [ 4.998020172119141, 31.005586624145508, 19.910795211791992 ], [ 4.915979862213136, 16.97256088256836, 20.09342384338379 ], [ 5.008016109466553, 35.907562255859375, 19.889146804809567 ], [ 2.463414907455445, 3.0588130950927734, 20.030067443847656 ], [ 2.6667723655700684, 23.72560501098633, 19.641826629638672 ], [ 4.92682981491089, 3.6676974296569824, 15.763306617736815 ], [ 8.621952056884766, 23.825571060180664, 17.896686553955078 ], [ 4.926829814910889, 10.329781532287598, 15.763306617736816 ], [ 8.621952056884766, 30.48765563964844, 17.896686553955078 ], [ 8.621952056884767, 17.091972351074222, 17.896686553955078 ], [ 8.621952056884766, 37.249847412109375, 17.896686553955075 ], [ 6.1585373878479, 3.0588130950927734, 17.896686553955078 ], [ 6.1585373878479, 23.21668815612793, 17.896686553955078 ], [ 4.92682981491089, 3.6676974296569824, 20.030067443847656 ], [ 8.685317993164062, 24.09398651123047, 21.8737678527832 ], [ 4.926829814910889, 10.329781532287598, 20.030067443847653 ], [ 8.689102172851562, 30.969501495361328, 22.046972274780273 ], [ 8.65904235839844, 17.15548324584961, 22.1938419342041 ], [ 8.705606460571289, 35.89158248901367, 22.01510429382324 ], [ 6.1585373878479, 3.0588130950927734, 22.1634464263916 ], [ 6.386034965515138, 23.204425811767578, 21.971237182617184 ], [ 3.131835222244263, 18.25396156311035, 22.255672454833984 ], [ 3.6563849449157715, 17.05575180053711, 21.71133804321289 ], [ 2.5215568542480473, 18.20241355895996, 23.18099212646484 ], [ 3.4722211360931396, 16.18558120727539, 22.3665714263916 ], [ 3.289111852645874, 19.45395851135254, 21.783123016357422 ] ], "chemical_formula_anonymous": "AB2C2D32E48F64", "chemical_formula_descriptive": "Sc48Ga64Ni32C2H2O1", "chemical_formula_reduced": "C2Ga64H2Ni32OSc48", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "H", "Ni", "O", "Sc" ], "elements_ratios": [ 0.013422818791946308, 0.42953020134228187, 0.013422818791946308, 0.21476510067114093, 0.006711409395973154, 0.3221476510067114 ], "immutable_id": "oc20-1592418", "lattice_vectors": [ [ 7.390244483947754, 0, 4.266759872436523 ], [ 3.695122241973877, 40.31575012207031, -2.1333799362182617 ], [ 0, 0, 34.13407897949219 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 149, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "C", "C", "H", "H", "O" ], "system_name": "C2H2Ostar" } ]
[]
[]
[]
[]
[]
C2H2Ogas + star -> C2H2Ostar
[ 2, 0, 1 ]
{ "shift": 0.305, "sites_coords": [ [ 4.29, 18.9, 21.28 ] ], "top": true }
oc20-is2re_all_val_id_data
-2.008511
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.129938364028931, 3.8500678539276123, 20.78530502319336 ], [ 2.256280422210693, 2.5832550525665283, 19.957645416259766 ], [ 4.003596305847168, 2.5832550525665283, 19.957645416259766 ], [ 3.12993836402893, 3.200593709945679, 19.934961318969723 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "H3C1", "chemical_formula_reduced": "CH3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-12", "lattice_vectors": [ [ 12.519753456115723, 0, 0 ], [ -3.1299383640289307, 9.035353660583496, 2.555583953857422 ], [ 0, 0, 30.667007446289062 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H", "H", "C" ], "system_name": "CH3gas" } ]
[ -17.713 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.5382406711578371, 3.6341609954833984, 15.403670310974121 ], [ 1.538240671157837, 0.020019453018903732, 12.8480863571167 ], [ 1.538240671157837, 7.248302459716797, 17.95925521850586 ], [ -1.5350794792175293, 5.740006923675537, 20.385179519653317 ], [ 4.699440002441406, 1.7610366344451904, 18.015823364257812 ], [ 4.721636295318603, 3.6341609954833984, 15.403670310974121 ], [ 4.7216362953186035, 0.020019453018903732, 12.8480863571167 ], [ -1.5382406711578371, 7.248302459716797, 17.95925521850586 ], [ 1.503352165222168, 5.819946765899658, 20.35882568359375 ], [ 1.5530390739440918, 1.768820881843567, 18.028301239013672 ], [ -2.781392381603154e-8, 6.298471927642822, 15.40367031097412 ], [ -2.981392562232719e-8, 2.6843302249908447, 12.848086357116697 ], [ 3.1299383640289307, 0.8772595524787903, 15.40367031097412 ], [ 3.155821800231934, 8.345850944519043, 20.65770721435547 ], [ 3.1322453022003174, 4.352563858032227, 18.12593841552734 ], [ 3.3801921102026315e-8, 4.52226448059082, 17.915607452392575 ], [ 3.180192108487459e-8, 0.9081230759620667, 15.360023498535154 ], [ -0.003404523245990009, 8.18332290649414, 20.43183708190918 ], [ 3.12993836402893, 6.3293352127075195, 15.360023498535156 ], [ 3.12993836402893, 2.715193748474121, 12.804439544677733 ], [ 7.798117160797119, 3.6341609954833984, 15.403670310974121 ], [ 7.798117160797118, 0.020019453018903732, 12.8480863571167 ], [ 7.798117160797118, 7.248302459716797, 17.95925521850586 ], [ 4.788346767425537, 5.851538181304931, 20.361803054809567 ], [ 11.018299102783203, 1.7726091146469116, 18.00868797302246 ], [ 10.981513023376465, 3.6341609954833984, 15.403670310974121 ], [ 10.981513023376465, 0.020019453018903732, 12.8480863571167 ], [ 4.721636295318603, 7.248302459716797, 17.95925521850586 ], [ 7.866786479949951, 5.7294793128967285, 20.386945724487305 ], [ 7.814462661743165, 1.820810079574585, 18.078041076660153 ], [ 6.259876728057861, 6.298471927642822, 15.40367031097412 ], [ 6.259876728057861, 2.6843302249908447, 12.848086357116697 ], [ 9.389815330505371, 0.8772595524787903, 15.40367031097412 ], [ 9.390153884887695, 8.28452205657959, 20.636663436889645 ], [ 9.356501579284668, 4.341540336608887, 18.133028030395508 ], [ 6.25987672805786, 4.52226448059082, 17.915607452392575 ], [ 6.259876728057861, 0.9081230759620667, 15.360023498535154 ], [ 6.288232326507568, 8.226972579956055, 20.499374389648438 ], [ 9.389815330505371, 6.3293352127075195, 15.360023498535156 ], [ 9.389815330505371, 2.715193748474121, 12.804439544677733 ], [ -1.5649691820144653, 5.42579984664917, 18.587238311767578 ], [ 4.6949076652526855, 1.811658501625061, 16.031654357910156 ], [ 1.6799956560134885, -0.02617984637618065, 18.813013076782227 ], [ 1.5649691820144649, 7.23287057876587, 16.031654357910156 ], [ 1.564969182014465, 3.618729114532471, 13.476070404052734 ], [ 1.564969182014465, 3.618729114532471, 17.309446334838864 ], [ 1.5649691820144653, 0.004587701056152582, 14.753862380981444 ], [ 1.6350958347320554, 7.517664909362793, 19.829139709472656 ], [ -1.5649691820144653, 5.42579984664917, 14.753862380981444 ], [ 6.248621463775635, 0.9952622652053834, 19.138605117797848 ], [ 4.6949076652526855, 3.618729114532471, 17.309446334838864 ], [ 4.694907665252686, 0.004587701056152582, 14.753862380981444 ], [ -1.6184839010238647, 7.448342800140381, 19.84086799621582 ], [ 1.5649691820144656, 5.42579984664917, 14.753862380981444 ], [ 0.033155251294374466, 0.9712450504302979, 19.108633041381832 ], [ 1.5649691820144656, 5.42579984664917, 18.587238311767578 ], [ 1.5649691820144653, 1.811658501625061, 16.031654357910156 ], [ 4.5719313621521, -0.018010351806879044, 18.818494796752926 ], [ -1.5649691820144656, 7.23287057876587, 16.031654357910156 ], [ 4.6949076652526855, 3.618729114532471, 13.476070404052734 ], [ 0.014522415585816168, 4.59644317626953, 19.99459457397461 ], [ 3.180192108487459e-8, 0.9081230759620667, 17.309446334838867 ], [ 3.5801921242417385e-8, 8.136405944824219, 14.753862380981445 ], [ 3.12993836402893, 6.3293352127075195, 17.309446334838867 ], [ 3.12993836402893, 2.715193748474121, 14.753862380981445 ], [ 0.016423601657152176, 2.787790536880493, 18.65187644958496 ], [ 3.1299383640289307, 8.136405944824219, 18.587238311767575 ], [ -0.02167932689189919, 6.48546028137207, 21.41457176208496 ], [ 3.1299383640289307, 4.52226448059082, 16.031654357910156 ], [ 3.1299383640289307, 0.9081230759620667, 13.476070404052734 ], [ 3.4801921456990634e-8, 6.3293352127075195, 17.309446334838867 ], [ 3.280192114285308e-8, 2.715193748474121, 14.753862380981445 ], [ 3.1299383640289307, 0.9081230759620667, 17.309446334838867 ], [ 3.1299383640289307, 8.136405944824219, 14.753862380981445 ], [ 3.1506137847900395, 4.989690780639648, 20.068687438964844 ], [ 4.6949076652526855, 5.42579984664917, 18.587238311767578 ], [ 10.954784393310547, 1.811658501625061, 16.031654357910156 ], [ 7.972527027130127, 0.043275460600852966, 18.88750839233398 ], [ 7.824845790863039, 7.23287057876587, 16.031654357910156 ], [ 7.824845790863038, 3.618729114532471, 13.476070404052734 ], [ 7.824845790863038, 3.618729114532471, 17.309446334838864 ], [ 7.824845790863037, 0.004587701056152582, 14.753862380981444 ], [ 7.875428199768067, 7.450512409210205, 19.857969284057617 ], [ 4.6949076652526855, 5.42579984664917, 14.753862380981444 ], [ 9.491511344909666, 2.5372726917266846, 18.835046768188473 ], [ 10.954784393310547, 3.618729114532471, 17.309446334838864 ], [ 10.954784393310545, 0.004587701056152582, 14.753862380981444 ], [ 4.68120288848877, 7.555127143859863, 19.825843811035153 ], [ 7.824845790863036, 5.42579984664917, 14.753862380981444 ], [ 7.895226955413819, 3.587219476699829, 19.144886016845703 ], [ 7.824845790863036, 5.42579984664917, 18.587238311767578 ], [ 7.824845790863038, 1.811658501625061, 16.031654357910156 ], [ 10.864595413208008, 0.0286619495600462, 18.870506286621094 ], [ 4.6949076652526855, 7.23287057876587, 16.031654357910156 ], [ 10.954784393310547, 3.618729114532471, 13.476070404052734 ], [ 6.238439083099365, 4.6498517990112305, 20.01029014587402 ], [ 6.259876728057861, 0.9081230759620667, 17.309446334838867 ], [ 6.259876728057862, 8.136405944824219, 14.753862380981445 ], [ 9.389815330505371, 6.3293352127075195, 17.309446334838867 ], [ 9.389815330505371, 2.715193748474121, 14.753862380981445 ], [ 6.182990550994873, 2.770984649658203, 18.580972671508786 ], [ 9.389815330505371, 8.136405944824219, 18.587238311767575 ], [ 6.333465576171876, 6.4861931800842285, 21.41395378112793 ], [ 9.389815330505371, 4.52226448059082, 16.031654357910156 ], [ 9.389815330505371, 0.9081230759620667, 13.476070404052734 ], [ 6.259876728057862, 6.3293352127075195, 17.309446334838867 ], [ 6.259876728057861, 2.715193748474121, 14.753862380981445 ], [ 9.389815330505371, 0.9081230759620667, 17.309446334838867 ], [ 9.389815330505371, 8.136405944824219, 14.753862380981445 ], [ 9.450470924377443, 4.659000396728516, 20.10712432861328 ], [ 3.138372659683228, 3.295759677886963, 20.264652252197266 ], [ 2.2616045475006104, 1.796886682510376, 20.04806137084961 ], [ 4.009385585784912, 1.795938849449158, 20.040935516357422 ], [ 3.1344110965728764, 2.3816821575164795, 19.644115447998043 ] ], "chemical_formula_anonymous": "AB40C73", "chemical_formula_descriptive": "Ti40H73C1", "chemical_formula_reduced": "CH73Ti40", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Ti" ], "elements_ratios": [ 0.008771929824561403, 0.6403508771929824, 0.3508771929824561 ], "immutable_id": "oc20-1956296", "lattice_vectors": [ [ 12.519753456115723, 0, 0 ], [ -3.1299383640289307, 9.035353660583496, 2.555583953857422 ], [ 0, 0, 30.667007446289062 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 114, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ], "system_name": "CH3star" } ]
[]
[]
[]
[]
[]
CH3gas + star -> CH3star
[ 2, 2, 1 ]
{ "shift": 0.077, "sites_coords": [ [ 3.13, 3.2, 19.93 ] ], "top": false }
oc20-is2re_all_val_id_data
-4.11274
[]
[]
[ { "cartesian_site_positions": [ [ -7.53645035, 8.27432759, 24.38026236 ], [ -2.5043153, 3.22520685, 20.69569247 ], [ -2.48059243, 9.63192084, 24.40663983 ], [ 2.51030274, 4.6503605, 20.78234638 ], [ -4.07930685, 6.63355904, 24.31734453 ], [ 0.71516851, 1.3463613, 20.78381058 ], [ 4.27914417, 1.41571589, 20.75854158 ], [ -0.90395391, 6.7658155, 24.36125533 ], [ 5.01352283, 3.89644526, 22.53873141 ], [ 0, 8.91226135, 22.60757802 ], [ -7.5121865, 8.1373343, 20.74534922 ], [ -2.52530965, 3.15045745, 17.02089102 ], [ -2.46156719, 9.6871884, 20.74534914 ], [ 2.52530965, 4.70031155, 17.02089094 ], [ -4.21194979, 6.3869517, 20.74534903 ], [ 0.77492705, 1.40007485, 17.02089117 ], [ 4.21194979, 1.46381731, 17.02089094 ], [ -0.77492705, 6.45069415, 20.74534914 ], [ 4.98687685, 3.9253845, 18.88312016 ], [ 0, 8.91226135, 18.88312001 ], [ -7.5121865, 8.1373343, 17.0208912 ], [ -2.52530965, 3.15045745, 13.29643301 ], [ -2.46156719, 9.6871884, 17.02089113 ], [ 2.52530965, 4.70031155, 13.29643293 ], [ -4.21194979, 6.3869517, 17.02089102 ], [ 0.77492705, 1.40007485, 13.29643315 ], [ 4.21194979, 1.46381731, 13.29643293 ], [ -0.77492705, 6.45069415, 17.02089113 ], [ 4.98687685, 3.9253845, 15.15866214 ], [ 0, 8.91226135, 15.15866199 ], [ -4.98687685, 8.91226135, 22.60757802 ], [ 0.01292878, 3.84082921, 22.77868413 ], [ -4.98687685, 8.91226135, 18.88312001 ], [ 0, 3.9253845, 18.88312016 ], [ -4.98687685, 8.91226135, 15.15866199 ], [ 0, 3.9253845, 15.15866214 ], [ -2.50926896, 7.67798918, 22.47175567 ], [ 2.53290018, 2.5710824, 22.63484444 ], [ 2.51634534, 0.22803841, 22.4764863 ], [ -2.47313914, 5.17990808, 22.70213516 ], [ 6.33175674, 1.41769947, 22.51545247 ], [ 1.23873592, 6.37962258, 22.70149794 ], [ -6.25177861, 6.37306314, 22.71332402 ], [ -1.35373719, 1.3659678, 22.50246715 ], [ -2.49463288, 7.65374987, 18.88312004 ], [ 2.49224397, 2.66687302, 18.88312019 ], [ 2.49463278, 0.19701924, 18.88311997 ], [ -2.49224407, 5.18389608, 18.88312016 ], [ 6.24538832, 1.43075172, 18.88312004 ], [ 1.25851148, 6.41762857, 18.88312023 ], [ -6.24538842, 6.42001738, 18.88311997 ], [ -1.25851158, 1.43314054, 18.88312012 ], [ -2.49463288, 7.65374987, 15.15866203 ], [ 2.49224397, 2.66687302, 15.15866218 ], [ 2.49463278, 0.19701924, 15.15866196 ], [ -2.49224407, 5.18389608, 15.15866214 ], [ 6.24538832, 1.43075172, 15.15866203 ], [ 1.25851148, 6.41762857, 15.15866222 ], [ -6.24538842, 6.42001738, 15.15866196 ], [ -1.25851158, 1.43314054, 15.15866211 ] ], "chemical_formula_anonymous": "AB4C5", "chemical_formula_descriptive": "Hf30Sc6Si24", "chemical_formula_reduced": "Hf5ScSi4", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "Sc", "Si" ], "elements_ratios": [ 0.5, 0.1, 0.4 ], "immutable_id": "oc20-2259504", "lattice_vectors": [ [ 9.97375369, 0, 0 ], [ -9.97375369, 9.97375369, 3.72445805 ], [ 0, 0, 33.52012245 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 60, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -460.47851514 ]
[]
[]
[ { "cartesian_site_positions": [ [ -1.0982675552368155, 6.8456597328186035, 27.957664489746094 ], [ -1.0102045536041255, 5.780245780944824, 26.87713813781738 ], [ -1.0957665443420412, 3.466627597808838, 27.47039222717285 ], [ -1.1985652446746826, 6.559851169586182, 28.983898162841797 ], [ -1.0474317073822028, 8.220277786254883, 27.605188369750977 ], [ -1.06104052066803, 4.405627250671387, 27.229616165161133 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C2H2O2", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-31", "lattice_vectors": [ [ 9.973753929138184, 0, 0 ], [ -9.973753929138184, 9.973753929138184, 3.7244579792022705 ], [ 0, 0, 33.52012252807617 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "O", "O" ], "system_name": "CHOgas" } ]
[ -35.926 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -7.549977779388428, 8.284114837646484, 24.39375877380371 ], [ -2.504710197448731, 3.2222900390625, 20.67598533630371 ], [ -2.467790603637696, 9.662074089050293, 24.466815948486328 ], [ 2.5064299106597887, 4.661045551300049, 20.791490554809567 ], [ -4.0403547286987305, 6.581920623779297, 24.38901138305664 ], [ 0.7115100622177123, 1.3486915826797488, 20.778404235839844 ], [ 4.281949996948242, 1.414002060890198, 20.754703521728516 ], [ -0.9487237930297853, 6.726414680480957, 24.419851303100586 ], [ 5.027074813842773, 3.898313522338867, 22.54315757751465 ], [ -8.142597602173738e-16, 8.912261009216309, 22.60757827758789 ], [ -7.512186527252197, 8.137333869934082, 20.745349884033203 ], [ -2.5253095626831055, 3.1504573822021484, 17.020891189575195 ], [ -2.4615671634674072, 9.687188148498535, 20.745349884033203 ], [ 2.5253095626831055, 4.700311660766602, 17.020891189575195 ], [ -4.211949825286866, 6.386951923370362, 20.745349884033203 ], [ 0.7749270796775817, 1.40007483959198, 17.020891189575195 ], [ 4.211949825286865, 1.4638173580169678, 17.020891189575195 ], [ -0.7749270796775825, 6.450694084167481, 20.745349884033203 ], [ 4.986876964569092, 3.925384521484375, 18.883119583129883 ], [ -8.142597602173738e-16, 8.912261009216309, 18.883119583129883 ], [ -7.512186527252197, 8.137333869934082, 17.020891189575195 ], [ -2.5253095626831055, 3.1504573822021484, 13.296433448791504 ], [ -2.4615671634674072, 9.687188148498535, 17.020891189575195 ], [ 2.5253095626831055, 4.700311660766602, 13.296432495117188 ], [ -4.211949825286866, 6.386951923370362, 17.020891189575195 ], [ 0.7749270796775817, 1.40007483959198, 13.296433448791504 ], [ 4.211949825286865, 1.4638173580169678, 13.296432495117186 ], [ -0.7749270796775825, 6.450694084167481, 17.020891189575195 ], [ 4.986876964569092, 3.925384521484375, 15.158661842346191 ], [ -8.142597602173738e-16, 8.912261009216309, 15.158661842346191 ], [ -4.986876964569092, 8.912261009216309, 22.60757827758789 ], [ 0.013035795651376325, 3.824097156524658, 22.78714370727539 ], [ -4.986876964569092, 8.912261009216309, 18.883119583129883 ], [ -8.272700804080814e-17, 3.925384521484375, 18.883119583129883 ], [ -4.986876964569092, 8.912261009216309, 15.158661842346191 ], [ -8.272700804080814e-17, 3.925384521484375, 15.158661842346191 ], [ -2.5069653987884526, 7.6786394119262695, 22.479854583740234 ], [ 2.5358455181121826, 2.5759761333465576, 22.632043838500977 ], [ 2.5167720317840576, 0.2359163761138916, 22.485431671142578 ], [ -2.473490476608276, 5.178188323974609, 22.65282440185547 ], [ 6.328165531158446, 1.4626330137252808, 22.553071975708008 ], [ 1.2354955673217773, 6.371817588806152, 22.72561264038086 ], [ -6.253631114959717, 6.363990306854248, 22.741413116455078 ], [ -1.3468707799911501, 1.4166624546051028, 22.529159545898438 ], [ -2.494632959365845, 7.653749942779541, 18.883119583129883 ], [ 2.4922440052032475, 2.6668729782104497, 18.883119583129883 ], [ 2.4946327209472656, 0.19701923429965976, 18.88311958312988 ], [ -2.492244005203247, 5.183896064758301, 18.883119583129883 ], [ 6.245388507843018, 1.4307516813278198, 18.883119583129883 ], [ 1.2585114240646365, 6.417628765106201, 18.883119583129883 ], [ -6.2453885078430185, 6.420017242431641, 18.883119583129883 ], [ -1.2585115432739258, 1.433140516281128, 18.883119583129883 ], [ -2.494632959365845, 7.653749942779541, 15.15866184234619 ], [ 2.4922440052032475, 2.6668729782104497, 15.158661842346191 ], [ 2.4946327209472656, 0.19701923429965976, 15.158661842346191 ], [ -2.492244005203247, 5.183896064758301, 15.158661842346191 ], [ 6.245388507843018, 1.4307516813278198, 15.15866184234619 ], [ 1.2585114240646365, 6.417628765106201, 15.158661842346191 ], [ -6.2453885078430185, 6.420017242431641, 15.15866184234619 ], [ -1.2585115432739258, 1.433140516281128, 15.15866184234619 ], [ -2.2869584560394287, 6.807359218597412, 26.59388542175293 ], [ -2.6681685447692867, 5.612539291381836, 26.002376556396484 ], [ -2.805410385131836, 3.709148406982422, 26.101474761962887 ], [ -1.9799602031707761, 7.0956740379333505, 27.608034133911133 ], [ -2.4524407386779776, 7.849908351898193, 25.6591854095459 ], [ -2.516789436340332, 4.431457996368408, 26.693361282348633 ] ], "chemical_formula_anonymous": "ABCD3E12F15", "chemical_formula_descriptive": "Hf30Sc6Si24C2H2O2", "chemical_formula_reduced": "CHHf15OSc3Si12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Hf", "O", "Sc", "Si" ], "elements_ratios": [ 0.030303030303030304, 0.030303030303030304, 0.45454545454545453, 0.030303030303030304, 0.09090909090909091, 0.36363636363636365 ], "immutable_id": "oc20-2259504", "lattice_vectors": [ [ 9.973753929138184, 0, 0 ], [ -9.973753929138184, 9.973753929138184, 3.7244579792022705 ], [ 0, 0, 33.52012252807617 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 66, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "O", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 2 ]
{ "shift": 0.102, "sites_coords": [ [ -1.01, 5.78, 26.88 ] ], "top": false }
oc20-is2re_all_val_id_data
-1.488506
[]
[]
[ { "cartesian_site_positions": [ [ 0.80180436, 8.01137686, 26.33456138 ], [ 0.87146366, 7.93773517, 19.58888159 ], [ 2.82377915, 17.31313304, 14.46384421 ], [ 2.62073005, 17.26787818, 21.70994082 ], [ 1.08085182, 1.4376627, 20.83321677 ], [ 1.08085182, 1.4376627, 13.82596495 ], [ 3.17671541, 10.77193145, 22.6465548 ], [ 3.03316731, 10.81306057, 15.70817939 ], [ -0.9484903, 6.03268789, 25.03228482 ], [ -0.92339067, 6.12536163, 17.85847452 ], [ 1.02892482, 15.5007595, 12.73343715 ], [ 1.02892482, 15.5007595, 19.74068896 ], [ 2.87570616, 3.25003624, 22.56362383 ], [ 2.87570616, 3.25003624, 15.55637202 ], [ 4.77721116, 12.60737915, 24.47373789 ], [ 4.82802164, 12.62543411, 17.43858604 ], [ 7.80441477, 8.01143011, 26.07848046 ], [ 7.87403302, 7.93773517, 19.33275968 ], [ 9.82634851, 17.31313304, 14.20772231 ], [ 9.62327268, 17.26788906, 21.45383449 ], [ 8.08342118, 1.4376627, 20.57709486 ], [ 8.08342118, 1.4376627, 13.56984305 ], [ 10.17923828, 10.77192039, 22.39053606 ], [ 10.03573667, 10.81306057, 15.45205749 ], [ 6.05413912, 6.03272108, 24.776204 ], [ 6.07917869, 6.12536163, 17.60235262 ], [ 8.03149417, 15.5007595, 12.47731524 ], [ 8.03149417, 15.5007595, 19.48456705 ], [ 9.87827551, 3.25003624, 22.30750193 ], [ 9.87827551, 3.25003624, 15.30025011 ], [ 11.77981488, 12.60740428, 24.21761394 ], [ 11.830591, 12.62543411, 17.18246413 ], [ -0.66240115, 4.88269671, 14.38736193 ], [ -0.66240115, 4.88269671, 21.39461332 ], [ 1.28991433, 14.25809458, 16.26957594 ], [ 1.21277807, 13.82803627, 23.3674775 ], [ 2.61471664, 4.49270116, 19.02748504 ], [ 2.59534059, 4.79460285, 26.10739536 ], [ 4.56703213, 13.86809903, 20.90969905 ], [ 4.56703213, 13.86809903, 13.90244724 ], [ 4.26738265, 9.39844166, 26.21623878 ], [ 4.33071768, 9.18040009, 19.20119389 ], [ -0.71953618, 18.55579796, 14.33227843 ], [ -0.76966329, 18.468285, 21.17242466 ], [ 4.62416716, 0.19499778, 20.96478255 ], [ 4.62416716, 0.19499778, 13.95753074 ], [ -0.33325786, 9.69403052, 23.13806872 ], [ -0.42608671, 9.57039565, 16.09586708 ], [ 2.61140453, 7.0315484, 22.99533557 ], [ 2.61140453, 7.0315484, 15.98808376 ], [ -2.59251134, 16.16348444, 24.88959786 ], [ -2.43884934, 16.40694627, 18.12641968 ], [ 6.27966935, 2.26333411, 23.97062242 ], [ 6.34348031, 2.34384947, 17.17064088 ], [ 1.29322645, 11.71924734, 12.30172541 ], [ 1.29322645, 11.71924734, 19.30897722 ], [ 6.3401682, 4.88269671, 14.13124002 ], [ 6.3401682, 4.88269671, 21.13849141 ], [ 8.29248369, 14.25809458, 16.01345404 ], [ 8.21534186, 13.8280327, 23.11135807 ], [ 9.617286, 4.49270116, 18.77136313 ], [ 9.59790995, 4.7946096, 25.85128116 ], [ 11.56960148, 13.86809903, 20.65357715 ], [ 11.56960148, 13.86809903, 13.64632534 ], [ 11.26998612, 9.3984471, 25.96010968 ], [ 11.33328704, 9.18040009, 18.94507199 ], [ 6.28303317, 18.55579796, 14.07615652 ], [ 6.23290081, 18.468288, 20.91630034 ], [ 11.62673651, 0.19499778, 20.70866065 ], [ 11.62673651, 0.19499778, 13.70140884 ], [ 6.66929002, 9.69395026, 22.88203276 ], [ 6.57648265, 9.57039565, 15.83974518 ], [ 9.61397388, 7.0315484, 22.73921366 ], [ 9.61397388, 7.0315484, 15.73196185 ], [ 4.41005803, 16.16347844, 24.63348031 ], [ 4.56372002, 16.40694627, 17.87029778 ], [ 13.28224107, 2.26333336, 23.71449929 ], [ 13.34604967, 2.34384947, 16.91451897 ], [ 8.2957958, 11.71924734, 12.04560351 ], [ 8.2957958, 11.71924734, 19.05285532 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "Bi32K48", "chemical_formula_reduced": "Bi2K3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "K" ], "elements_ratios": [ 0.4, 0.6 ], "immutable_id": "oc20-342116", "lattice_vectors": [ [ 14.00513871, 0, -0.51224381 ], [ -3.09793838, 18.75079574, -2.98670145 ], [ 0, 0, 42.04351003 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K" ], "system_name": "star" } ]
[ -175.50096246 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.413504123687745, 11.26862621307373, 26.056774139404297 ], [ 6.182061672210694, 11.010109901428223, 25.20406150817871 ], [ 7.928734302520752, 10.450140953063963, 26.514507293701172 ], [ 7.880166530609133, 12.596348762512207, 26.245927810668945 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "C2H1O1", "chemical_formula_reduced": "C2HO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-21", "lattice_vectors": [ [ 14.005138397216797, 0, -0.5122438073158264 ], [ -3.097938299179077, 18.750795364379883, -2.986701488494873 ], [ 0, 0, 42.04351043701172 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "O" ], "system_name": "C2HOgas" } ]
[ -25.245 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0.9418155550956724, 8.086414337158203, 26.240144729614258 ], [ 0.8714636564254763, 7.937735080718994, 19.588882446289062 ], [ 2.823779106140137, 17.313133239746094, 14.463844299316406 ], [ 2.7182929515838627, 17.13672637939453, 21.788551330566406 ], [ 1.0808517932891848, 1.4376627206802368, 20.833217620849613 ], [ 1.0808517932891848, 1.4376627206802368, 13.82596492767334 ], [ 3.0730681419372567, 10.737440109252928, 22.659622192382812 ], [ 3.0331673622131348, 10.813060760498047, 15.708179473876951 ], [ -0.9893748164176942, 6.123805522918701, 25.08570671081543 ], [ -0.9233906865119933, 6.125361442565917, 17.858474731445312 ], [ 1.0289248228073122, 15.50075912475586, 12.733437538146974 ], [ 1.0289248228073122, 15.50075912475586, 19.74068832397461 ], [ 2.875706195831299, 3.2500362396240234, 22.563623428344727 ], [ 2.875706195831299, 3.2500362396240234, 15.556371688842773 ], [ 4.606484889984131, 12.590473175048828, 24.49468231201172 ], [ 4.82802152633667, 12.625433921813965, 17.43858528137207 ], [ 8.184514999389647, 10.058263778686523, 25.438138961791996 ], [ 7.874032974243164, 7.937735080718994, 19.332759857177734 ], [ 9.826348304748535, 17.313133239746094, 14.207722663879395 ], [ 9.52364253997803, 17.075721740722656, 21.708335876464844 ], [ 8.083420753479006, 1.4376627206802368, 20.57709503173828 ], [ 8.083420753479006, 1.4376627206802368, 13.569843292236328 ], [ 10.00092887878418, 10.634041786193848, 22.753833770751953 ], [ 10.035737037658693, 10.813060760498047, 15.452057838439941 ], [ 6.8163089752197275, 7.302276134490967, 25.222929000854492 ], [ 6.07917881011963, 6.125361442565917, 17.602352142333984 ], [ 8.031494140625, 15.50075912475586, 12.477314949035645 ], [ 8.031494140625, 15.50075912475586, 19.484567642211914 ], [ 9.878275871276855, 3.2500362396240234, 22.30750274658203 ], [ 9.878275871276855, 3.2500362396240234, 15.300250053405762 ], [ 11.782011032104494, 12.673805236816404, 24.11784553527832 ], [ 11.830591201782227, 12.625433921813965, 17.182464599609375 ], [ -0.6624011397361755, 4.882696628570557, 14.387361526489258 ], [ -0.6624011397361755, 4.882696628570557, 21.39461326599121 ], [ 1.2899143695831303, 14.258094787597654, 16.269575119018555 ], [ 1.137370109558106, 14.002521514892576, 23.345533370971683 ], [ 2.614716529846192, 4.492701053619385, 19.027484893798828 ], [ 2.3468127250671387, 4.7549872398376465, 26.064472198486328 ], [ 4.567032337188722, 13.868099212646483, 20.909698486328125 ], [ 4.567032337188722, 13.868099212646483, 13.902447700500488 ], [ 4.27353858947754, 9.554708480834961, 26.353321075439453 ], [ 4.330717563629151, 9.180399894714355, 19.201194763183594 ], [ -0.7195361852645874, 18.555797576904297, 14.33227825164795 ], [ -0.7765328288078308, 18.37526512145996, 21.315963745117188 ], [ 4.624166965484619, 0.19499777257442474, 20.96478271484375 ], [ 4.624166965484619, 0.19499777257442474, 13.957530975341797 ], [ -0.41692459583282443, 9.686608314514158, 23.119808197021484 ], [ -0.4260867238044735, 9.570395469665526, 16.095867156982422 ], [ 2.611404418945313, 7.031548500061035, 22.995334625244144 ], [ 2.611404418945313, 7.031548500061035, 15.988083839416504 ], [ 9.773632049560549, 15.483980178833008, 25.299192428588867 ], [ -2.4388494491577153, 16.406946182250977, 18.126419067382812 ], [ 6.247636795043946, 2.1237361431121826, 23.911197662353516 ], [ 6.343480110168458, 2.3438494205474854, 17.17064094543457 ], [ 1.2932264804840088, 11.719246864318848, 12.301725387573242 ], [ 1.2932264804840088, 11.719246864318848, 19.308977127075195 ], [ 6.340167999267578, 4.882696628570557, 14.131239891052248 ], [ 6.340167999267578, 4.882696628570557, 21.138490676879883 ], [ 8.292483329772951, 14.258094787597654, 16.01345443725586 ], [ 8.02595329284668, 13.635143280029295, 22.78329086303711 ], [ 9.617285728454592, 4.492701053619385, 18.7713623046875 ], [ 9.670062065124513, 4.993417739868163, 25.873540878295902 ], [ 11.569601058959963, 13.868099212646483, 20.65357780456543 ], [ 11.569601058959963, 13.868099212646483, 13.64632511138916 ], [ 11.758880615234377, 9.657583236694336, 26.21467208862305 ], [ 11.333287239074705, 9.180399894714355, 18.945072174072266 ], [ 6.283033370971681, 18.555797576904297, 14.07615661621094 ], [ 6.243474006652832, 18.50090789794922, 20.89596939086914 ], [ 11.626736640930176, 0.19499777257442474, 20.708660125732422 ], [ 11.626736640930176, 0.19499777257442474, 13.701408386230469 ], [ 6.403310298919679, 9.561278343200684, 22.381441116333008 ], [ 6.576482772827149, 9.570395469665526, 15.83974552154541 ], [ 9.613973617553713, 7.031548500061035, 22.739213943481445 ], [ 9.613973617553713, 7.031548500061035, 15.731962203979494 ], [ 5.399667739868164, 16.065109252929688, 24.526926040649414 ], [ 4.563720226287842, 16.406946182250977, 17.870298385620117 ], [ 13.239819526672363, 2.2343766689300537, 23.727607727050785 ], [ 13.346049308776855, 2.3438494205474854, 16.914518356323242 ], [ 8.295795440673828, 11.719246864318848, 12.04560375213623 ], [ 8.295795440673828, 11.719246864318848, 19.052854537963867 ], [ 7.484250068664552, 13.049627304077148, 25.637023925781254 ], [ 6.772422790527345, 11.942178726196287, 25.182952880859375 ], [ 8.418244361877441, 12.84012222290039, 26.218233108520508 ], [ 7.248553276062013, 14.350390434265137, 25.43052482604981 ] ], "chemical_formula_anonymous": "ABC2D32E48", "chemical_formula_descriptive": "Bi32K48C2H1O1", "chemical_formula_reduced": "Bi32C2HK48O", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "C", "H", "K", "O" ], "elements_ratios": [ 0.38095238095238093, 0.023809523809523808, 0.011904761904761904, 0.5714285714285714, 0.011904761904761904 ], "immutable_id": "oc20-2004224", "lattice_vectors": [ [ 14.005138397216797, 0, -0.5122438073158264 ], [ -3.097938299179077, 18.750795364379883, -2.986701488494873 ], [ 0, 0, 42.04351043701172 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 84, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "C", "C", "H", "O" ], "system_name": "C2HOstar" } ]
[]
[]
[]
[]
[]
C2HOgas + star -> C2HOstar
[ 2, 2, -1 ]
{ "shift": 0.125, "sites_coords": [ [ 6.18, 11.01, 25.2 ] ], "top": true }
oc20-is2re_all_val_id_data
0.096862
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.241225004196167, 8.491843223571777, 21.595752716064453 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "O1", "chemical_formula_reduced": "O", "dimension_types": [ 0, 0, 0 ], "elements": [ "O" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-0", "lattice_vectors": [ [ 11.528695106506348, 0, 0 ], [ 0, 9.489104270935059, -0.5079705715179443 ], [ 0, 0, 32.406982421875 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O" ], "system_name": "Ogas" } ]
[ -7.204 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.1880998611450195, 5.226154327392578, 18.29534149169922 ], [ 3.321258068084717, 8.8394775390625, 18.672348022460934 ], [ 1.6295231580734253, 2.1691503524780273, 20.360179901123047 ], [ 1.2809661626815796, 4.428248882293701, 14.886205673217773 ], [ 1.2809661626815796, 8.013632774353027, 16.13443374633789 ], [ 3.2024154663085938, 1.791774868965149, 16.827878952026367 ], [ 3.2024154663085938, 3.4793381690979004, 11.696304321289062 ], [ 3.2024154663085938, 7.064722537994385, 12.944533348083496 ], [ 1.2809661626815796, 0.842864453792572, 13.637977600097654 ], [ 6.93950653076172, 5.293027877807616, 18.370939254760742 ], [ 4.720061779022217, 8.769662857055664, 21.422136306762695 ], [ 4.801534652709961, 2.134377956390381, 20.391187667846676 ], [ 5.123864650726318, 4.428248882293701, 14.886205673217773 ], [ 5.123864650726318, 8.013632774353027, 16.13443374633789 ], [ 7.045313835144043, 1.791774868965149, 16.827878952026367 ], [ 7.045313835144043, 3.4793381690979004, 11.696304321289062 ], [ 7.045313835144043, 7.064722537994385, 12.944533348083496 ], [ 5.123864650726318, 0.842864453792572, 13.637977600097654 ], [ 10.970917701721191, 5.306310176849365, 18.36725616455078 ], [ 1.41934072971344, 8.76333236694336, 21.071041107177734 ], [ 8.980135917663574, 2.110327959060669, 19.970277786254883 ], [ 8.96676254272461, 4.428248882293701, 14.886205673217773 ], [ 8.96676254272461, 8.013632774353027, 16.13443374633789 ], [ 10.888212203979492, 1.791774868965149, 16.827878952026367 ], [ 10.888212203979492, 3.4793381690979004, 11.696304321289062 ], [ 10.888212203979492, 7.064722537994385, 12.944533348083496 ], [ 8.96676254272461, 0.842864453792572, 13.637977600097654 ], [ 3.1765081882476807, 0.6006290912628174, 21.009506225585938 ] ], "chemical_formula_anonymous": "AB27", "chemical_formula_descriptive": "Na27O1", "chemical_formula_reduced": "Na27O", "dimension_types": [ 1, 1, 1 ], "elements": [ "Na", "O" ], "elements_ratios": [ 0.9642857142857143, 0.03571428571428571 ], "immutable_id": "oc20-1344098", "lattice_vectors": [ [ 11.528695106506348, 0, 0 ], [ 0, 9.489104270935059, -0.5079705715179443 ], [ 0, 0, 32.406982421875 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 28, "species": [ { "attached": null, "chemical_symbols": [ "Na" ], "concentration": [ 1 ], "mass": null, "name": "Na", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "O" ], "system_name": "Ostar" } ]
[]
[]
[]
[]
[]
Ogas + star -> Ostar
[ 1, 0, -2 ]
{ "shift": 0.222, "sites_coords": [ [ 3.24, 8.49, 21.6 ] ], "top": false }
oc20-is2re_all_val_id_data
-2.966301
[]
[]
[ { "cartesian_site_positions": [ [ 3.39221214, 1.63669515, 17.62220913 ], [ 1.79587697, 2.11933908, 14.89972642 ], [ 3.39221214, 2.6019829, 12.17724372 ], [ 4.98854725, 6.94577782, 17.62739207 ], [ 3.39221208, 7.42842175, 14.90490937 ], [ 4.98854725, 7.91106557, 12.18242667 ], [ 6.58488232, 1.63669515, 17.62220913 ], [ 4.98854725, 2.11933908, 14.89972642 ], [ 6.58488232, 2.6019829, 12.17724372 ], [ 8.18121743, 6.94577782, 17.62739207 ], [ 6.58488236, 7.42842175, 14.90490937 ], [ 8.18121743, 7.91106557, 12.18242667 ], [ 9.77755251, 1.63669515, 17.62220913 ], [ 8.18121743, 2.11933908, 14.89972642 ], [ 9.77755251, 2.6019829, 12.17724372 ], [ 11.37388762, 6.94577782, 17.62739207 ], [ 9.77755254, 7.42842175, 14.90490937 ], [ 11.37388762, 7.91106557, 12.18242667 ], [ 3.39185865, 2.97472585, 19.40546735 ], [ 1.79558257, 0.28696887, 18.26544036 ], [ 1.79587703, 3.01927691, 16.93129894 ], [ 3.39221207, 0.73675733, 15.59063661 ], [ 3.39221211, 3.50192073, 14.20881624 ], [ 1.795877, 1.21940126, 12.86815391 ], [ 4.98819286, 8.28383135, 19.41057664 ], [ 3.39192113, 5.59599612, 18.27055706 ], [ 3.39221214, 8.32835958, 16.93648188 ], [ 4.98854718, 6.04584, 15.59581956 ], [ 4.98854722, 8.8110034, 14.21399918 ], [ 3.39221211, 6.52848393, 12.87333685 ], [ 6.58452931, 2.97472362, 19.40546945 ], [ 4.98825381, 0.28696919, 18.26543887 ], [ 4.98854721, 3.01927691, 16.93129894 ], [ 6.58488235, 0.73675733, 15.59063661 ], [ 6.58488229, 3.50192073, 14.20881624 ], [ 4.98854718, 1.21940126, 12.86815391 ], [ 8.18086359, 8.28383602, 19.41057245 ], [ 6.58459138, 5.59599442, 18.27055556 ], [ 6.58488232, 8.32835958, 16.93648188 ], [ 8.18121746, 6.04584, 15.59581956 ], [ 8.1812174, 8.8110034, 14.21399918 ], [ 6.58488229, 6.52848393, 12.87333685 ], [ 9.77719819, 2.9747234, 19.40547064 ], [ 8.18092431, 0.28696834, 18.26543917 ], [ 8.1812174, 3.01927691, 16.93129894 ], [ 9.77755254, 0.73675733, 15.59063661 ], [ 9.77755257, 3.50192073, 14.20881624 ], [ 8.18121746, 1.21940126, 12.86815391 ], [ 11.37353531, 8.2838306, 19.41057753 ], [ 9.77726156, 5.5959941, 18.27055526 ], [ 9.77755251, 8.32835958, 16.93648188 ], [ 11.37388765, 6.04584, 15.59581956 ], [ 11.37388768, 8.8110034, 14.21399918 ], [ 9.77755257, 6.52848393, 12.87333685 ], [ 1.79559033, 4.00778934, 18.7899664 ], [ 3.39221207, 4.53255851, 16.2635594 ], [ 1.79587697, 5.01520233, 13.5410767 ], [ 3.3919255, 9.31693148, 18.79512335 ], [ 4.98854718, 9.84164118, 16.26874234 ], [ 3.39221208, 10.324285, 13.54625964 ], [ 4.98825818, 4.0077886, 18.7899655 ], [ 6.58488236, 4.53255851, 16.2635594 ], [ 4.98854725, 5.01520233, 13.5410767 ], [ 6.58454135, 9.31698871, 18.79509135 ], [ 8.18121747, 9.84164118, 16.26874234 ], [ 6.58488236, 10.324285, 13.54625964 ], [ 8.18092872, 4.00778977, 18.78996491 ], [ 9.77755254, 4.53255851, 16.2635594 ], [ 8.18121743, 5.01520233, 13.5410767 ], [ 9.77725993, 9.31692956, 18.79512424 ], [ 11.37388765, 9.84164118, 16.26874234 ], [ 9.77755254, 10.324285, 13.54625964 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Hf18N36Nb18", "chemical_formula_reduced": "HfN2Nb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hf", "N", "Nb" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-226989", "lattice_vectors": [ [ 9.57801065, 0, 0 ], [ 3.19267022, 10.61816534, 0.01036589 ], [ 0, 0, 29.95249298 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb" ], "system_name": "star" } ]
[ -697.27506682 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.1376829147338867, 3.352614164352417, 20.849729537963864 ], [ 3.137682914733887, 4.86375093460083, 21.01363372802734 ], [ 3.137682914733887, 2.720810890197754, 21.713281631469723 ], [ 3.1376829147338867, 5.295708656311035, 21.992568969726562 ], [ 3.1376829147338867, 5.495554447174072, 20.15008163452148 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "C2H3", "chemical_formula_reduced": "C2H3", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.4, 0.6 ], "immutable_id": "oc20-34", "lattice_vectors": [ [ 9.578010559082031, 0, 0 ], [ 3.1926701068878174, 10.618165016174316, 0.010365890339016914 ], [ 0, 0, 29.95249366760254 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H" ], "system_name": "C2H3gas" } ]
[ -24.994999999999997 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.392212152481079, 1.636695146560669, 17.62220954895019 ], [ 1.7958769798278809, 2.1193389892578125, 14.89972686767578 ], [ 3.3922121524810795, 2.601982831954956, 12.177244186401367 ], [ 4.988547325134277, 6.945777893066406, 17.627391815185543 ], [ 3.392212152481079, 7.428421974182129, 14.904909133911131 ], [ 4.988547325134277, 7.911065578460694, 12.182426452636719 ], [ 6.5848822593688965, 1.636695146560669, 17.62220954895019 ], [ 4.988547325134277, 2.1193389892578125, 14.89972686767578 ], [ 6.5848822593688965, 2.601982831954956, 12.177244186401367 ], [ 8.181217193603516, 6.945777893066406, 17.627391815185543 ], [ 6.584882259368896, 7.428421974182129, 14.904909133911131 ], [ 8.181217193603517, 7.911065578460694, 12.182426452636719 ], [ 9.777552604675291, 1.636695146560669, 17.62220954895019 ], [ 8.181217193603516, 2.1193389892578125, 14.89972686767578 ], [ 9.777552604675293, 2.601982831954956, 12.177244186401367 ], [ 11.37388801574707, 6.945777893066406, 17.627391815185543 ], [ 9.777552604675293, 7.428421974182129, 14.904909133911131 ], [ 11.37388801574707, 7.911065578460694, 12.182426452636719 ], [ 3.426817893981934, 2.836670398712158, 19.49353790283203 ], [ 1.7959513664245605, 0.2896038889884949, 18.26732635498047 ], [ 1.7958769798278806, 3.0192768573760986, 16.931299209594727 ], [ 3.3922121524810787, 0.7367573380470276, 15.590636253356934 ], [ 3.392212152481079, 3.5019207000732426, 14.20881652832031 ], [ 1.7958769798278806, 1.219401240348816, 12.86815357208252 ], [ 4.990179061889648, 8.291265487670898, 19.413879394531246 ], [ 3.4029202461242676, 5.6052117347717285, 18.3089599609375 ], [ 3.3922121524810787, 8.328359603881836, 16.936481475830078 ], [ 4.988547325134277, 6.045839786529542, 15.5958194732666 ], [ 4.988547325134277, 8.811003684997559, 14.213998794555664 ], [ 3.3922121524810787, 6.528483867645264, 12.873336791992186 ], [ 6.58623743057251, 2.9663305282592773, 19.395719528198242 ], [ 4.989141941070557, 0.28810077905654913, 18.261039733886715 ], [ 4.988547325134278, 3.0192768573760986, 16.931299209594727 ], [ 6.584882259368897, 0.7367573380470276, 15.590636253356934 ], [ 6.5848822593688965, 3.5019207000732426, 14.20881652832031 ], [ 4.988547325134278, 1.219401240348816, 12.86815357208252 ], [ 8.180241584777832, 8.292359352111816, 19.409814834594727 ], [ 6.60409164428711, 5.604297637939453, 18.29398727416992 ], [ 6.5848822593688965, 8.328359603881836, 16.936481475830078 ], [ 8.181217193603517, 6.045839786529542, 15.5958194732666 ], [ 8.181217193603517, 8.811003684997559, 14.213998794555664 ], [ 6.584882259368896, 6.528483867645264, 12.873336791992186 ], [ 9.767633438110352, 2.9453868865966797, 19.365427017211914 ], [ 8.18073844909668, 0.28369730710983276, 18.259492874145508 ], [ 8.181217193603516, 3.0192768573760986, 16.931299209594727 ], [ 9.777552604675293, 0.7367573380470276, 15.590636253356934 ], [ 9.777552604675293, 3.5019207000732426, 14.20881652832031 ], [ 8.181217193603517, 1.219401240348816, 12.86815357208252 ], [ 11.373917579650879, 8.292893409729004, 19.413881301879883 ], [ 9.76971435546875, 5.598781108856201, 18.30086898803711 ], [ 9.777552604675293, 8.328359603881836, 16.936481475830078 ], [ 11.373888015747072, 6.045839786529542, 15.5958194732666 ], [ 11.373888015747072, 8.811003684997559, 14.213998794555664 ], [ 9.777552604675293, 6.528483867645264, 12.873336791992186 ], [ 1.7567065954208374, 4.105904579162598, 18.766569137573242 ], [ 3.392212152481079, 4.532558441162109, 16.263559341430664 ], [ 1.7958769798278806, 5.015202522277832, 13.54107666015625 ], [ 3.390503168106079, 9.319568634033203, 18.78950500488281 ], [ 4.988547325134277, 9.841641426086426, 16.268741607666016 ], [ 3.392212152481079, 10.324284553527832, 13.546259880065918 ], [ 5.064964294433594, 4.126644611358643, 18.698284149169922 ], [ 6.5848822593688965, 4.532558441162109, 16.263559341430664 ], [ 4.988547325134277, 5.015202522277832, 13.54107666015625 ], [ 6.584993839263916, 9.319358825683594, 18.79095649719238 ], [ 8.181217193603516, 9.841641426086426, 16.268741607666016 ], [ 6.5848822593688965, 10.324284553527832, 13.546259880065918 ], [ 8.179844856262207, 4.002231597900391, 18.794534683227536 ], [ 9.777552604675291, 4.532558441162109, 16.263559341430664 ], [ 8.181217193603517, 5.015202522277832, 13.54107666015625 ], [ 9.778916358947756, 9.319259643554688, 18.793163299560543 ], [ 11.37388801574707, 9.841641426086426, 16.268741607666016 ], [ 9.777552604675291, 10.324284553527832, 13.546259880065918 ], [ 2.8369829654693604, 3.023312330245972, 20.7281551361084 ], [ 2.7051706314086914, 4.2528839111328125, 21.35402107238769 ], [ 2.3123908042907715, 2.158430576324463, 21.16749000549316 ], [ 2.128080368041992, 4.324751377105713, 22.27985954284668 ], [ 3.2710413932800293, 5.139605522155762, 21.049028396606445 ] ], "chemical_formula_anonymous": "A2B3C18D18E36", "chemical_formula_descriptive": "Hf18N36Nb18C2H3", "chemical_formula_reduced": "C2H3Hf18N36Nb18", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Hf", "N", "Nb" ], "elements_ratios": [ 0.025974025974025976, 0.03896103896103896, 0.23376623376623376, 0.4675324675324675, 0.23376623376623376 ], "immutable_id": "oc20-466368", "lattice_vectors": [ [ 9.578010559082031, 0, 0 ], [ 3.1926701068878174, 10.618165016174316, 0.010365890339016914 ], [ 0, 0, 29.95249366760254 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 77, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "C", "C", "H", "H", "H" ], "system_name": "C2H3star" } ]
[]
[]
[]
[]
[]
C2H3gas + star -> C2H3star
[ 1, 0, 1 ]
{ "shift": 0.127, "sites_coords": [ [ 3.14, 3.35, 20.85 ] ], "top": false }
oc20-is2re_all_val_id_data
0.04114
[]
[]
[ { "cartesian_site_positions": [ [ 4.07174765, 10.69423212, 16.50697991 ], [ -0.42939473, 10.66151062, 25.88328799 ], [ 1.04837406, 6.00065665, 19.03021597 ], [ 4.15093922, 1.30708104, 21.45533252 ], [ 5.73894884, 0.20607073, 17.36149825 ], [ 2.63638357, 4.8996462, 14.93638168 ], [ 1.06530311, 9.59322167, 21.78460636 ], [ 4.0238151, 4.8615736, 24.29314851 ], [ 10.19768639, 10.69423212, 16.40886043 ], [ 5.69655507, 10.66161693, 25.78518248 ], [ 7.1743128, 6.00065665, 18.93209649 ], [ 10.27687796, 1.30708104, 21.35721304 ], [ 11.86488758, 0.20607073, 17.26337877 ], [ 8.76232231, 4.8996462, 14.8382622 ], [ 7.19124185, 9.59322167, 21.68648688 ], [ 10.14969778, 4.86156473, 24.19510685 ], [ 4.09100971, 2.04902606, 18.71763965 ], [ 0.98844456, 6.74260153, 16.29252307 ], [ -0.58263602, 11.436177, 23.14074775 ], [ 2.57085922, 6.9355065, 25.11790368 ], [ -0.34971976, 12.50532305, 17.97029629 ], [ 4.32392584, 3.11817211, 13.54718856 ], [ 2.75284538, 7.81174758, 20.39541323 ], [ -0.34153419, 3.10599749, 22.99805258 ], [ -0.40625208, 8.85127679, 15.248958 ], [ 1.11965495, 9.00125244, 24.44116302 ], [ 2.69631306, 4.15770132, 17.67407458 ], [ 4.1486062, 13.54485226, 21.9990632 ], [ 2.38420526, 12.47570621, 17.89617304 ], [ 0.93191225, 3.08855527, 13.57118442 ], [ -0.63916821, 7.78213074, 20.41940909 ], [ 2.36964572, 3.00114071, 22.88156339 ], [ 10.21694845, 2.04902606, 18.61952017 ], [ 7.1143833, 6.74260153, 16.19440359 ], [ 5.54330272, 11.436177, 23.04262827 ], [ 8.69675908, 6.93556648, 25.01980247 ], [ 5.77621898, 12.50532305, 17.87217681 ], [ 10.44986458, 3.11817211, 13.44906908 ], [ 8.87878412, 7.81174758, 20.29729375 ], [ 5.78444482, 3.10598003, 22.89991116 ], [ 5.71968666, 8.85127679, 15.15083852 ], [ 7.24556523, 9.0013165, 24.34305066 ], [ 8.8222518, 4.15770132, 17.5759551 ], [ 10.27454494, 13.54485226, 21.90094372 ], [ 8.510144, 12.47570621, 17.79805356 ], [ 7.05785099, 3.08855527, 13.47306494 ], [ 5.48677053, 7.78213074, 20.32128961 ], [ 8.49561903, 3.00115, 22.78345092 ], [ 5.67898662, 0.09408544, 13.72942155 ], [ 1.06645668, 0.10328438, 22.95134362 ], [ 1.00534102, 9.48123638, 18.15252965 ], [ 4.10790616, 4.78766091, 20.57764622 ], [ 0.95620386, 11.82027373, 15.00629564 ], [ 2.54553611, 11.7183939, 24.26074878 ], [ 4.05876901, 7.12669826, 17.43141221 ], [ 1.03539555, 2.43312265, 19.95464824 ], [ 4.13170975, 10.8062174, 20.13905662 ], [ 2.67941663, 1.41906632, 15.81406835 ], [ 1.08465592, 6.02776106, 22.77108196 ], [ 4.1500037, 1.66773407, 25.0042367 ], [ 1.07828162, 13.16075566, 20.86017371 ], [ -0.37401138, 3.77360458, 16.53518544 ], [ 4.26237796, 8.41798509, 23.2936913 ], [ 2.64936209, 8.46718005, 14.0119494 ], [ 11.80492536, 0.09408544, 13.63130207 ], [ 7.19239599, 0.103291, 22.85321943 ], [ 7.13127976, 9.48123638, 18.05441017 ], [ 10.2338449, 4.78766091, 20.47952674 ], [ 7.0821426, 11.82027373, 14.90817616 ], [ 8.67150887, 11.71840052, 24.16264489 ], [ 10.18470775, 7.12669826, 17.33329273 ], [ 7.16133429, 2.43312265, 19.85652876 ], [ 10.25764849, 10.8062174, 20.04093714 ], [ 8.80535537, 1.41906632, 15.71594887 ], [ 7.21060796, 6.02777824, 22.67294893 ], [ 10.27595841, 1.66770971, 24.90612228 ], [ 7.20422036, 13.16075566, 20.76205423 ], [ 5.75192736, 3.77360458, 16.43706596 ], [ 10.38831504, 8.41797101, 23.19556774 ], [ 8.77530083, 8.46718005, 13.91382992 ] ], "chemical_formula_anonymous": "AB2C2", "chemical_formula_descriptive": "In16Pt32Sr32", "chemical_formula_reduced": "InPt2Sr2", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Pt", "Sr" ], "elements_ratios": [ 0.2, 0.4, 0.4 ], "immutable_id": "oc20-1891673", "lattice_vectors": [ [ 12.25187748, 0, -0.19623896 ], [ -1.65027215, 14.08072655, 1.8998717 ], [ 0, 0, 37.19148445 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 80, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr" ], "system_name": "star" } ]
[ -300.12789196 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0710779428482056, 3.1387498378753667, 24.29546546936035 ], [ 0.28544989228248596, 4.235133171081544, 24.318559646606445 ], [ -0.03900458663702001, 4.820288181304932, 25.514060974121097 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N2O1", "chemical_formula_reduced": "N2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-68", "lattice_vectors": [ [ 12.251877784729004, 0, -0.19623896479606628 ], [ -1.6502721309661865, 14.080726623535156, 1.8998717069625854 ], [ 0, 0, 37.19148254394531 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "O" ], "system_name": "N2Ogas" } ]
[ -23.37 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.071747779846191, 10.694231986999512, 16.50697898864746 ], [ -0.4441198408603668, 10.697496414184572, 25.89212417602539 ], [ 1.048374056816101, 6.000656604766846, 19.030216217041016 ], [ 4.150938987731934, 1.3070809841156006, 21.455331802368164 ], [ 5.7389488220214835, 0.20607073605060577, 17.36149787902832 ], [ 2.636383533477783, 4.899646282196045, 14.936381340026855 ], [ 1.065303087234497, 9.593221664428711, 21.78460693359375 ], [ 4.045476436614991, 4.944815158843994, 24.221363067626953 ], [ 10.197686195373537, 10.694231986999512, 16.40886116027832 ], [ 5.666287899017335, 10.731823921203615, 25.80375099182129 ], [ 7.174312591552736, 6.000656604766846, 18.932096481323242 ], [ 10.276878356933594, 1.3070809841156006, 21.357213973999023 ], [ 11.864887237548828, 0.20607073605060577, 17.263378143310547 ], [ 8.762322425842287, 4.899646282196045, 14.838262557983398 ], [ 7.191241741180421, 9.593221664428711, 21.686487197875977 ], [ 10.093345642089846, 4.808216571807862, 24.389690399169922 ], [ 4.091009616851807, 2.0490260124206547, 18.717639923095703 ], [ 0.9884445667266849, 6.74260139465332, 16.292522430419922 ], [ -0.5826359987258909, 11.436177253723145, 23.1407470703125 ], [ 2.544196367263794, 6.964618206024171, 25.11799430847168 ], [ -0.34971976280212386, 12.505323410034181, 17.97029685974121 ], [ 4.323925971984863, 3.11817216873169, 13.547188758850098 ], [ 2.7528452873229985, 7.8117475509643555, 20.39541244506836 ], [ -0.2944304943084716, 3.0700690746307373, 22.883451461791992 ], [ -0.406252086162567, 8.851276397705078, 15.248957633972168 ], [ 1.1017286777496338, 9.03514099121094, 24.446382522583008 ], [ 2.6963131427764893, 4.15770149230957, 17.674074172973633 ], [ 4.148606300354004, 13.544852256774904, 21.99906349182129 ], [ 2.3842053413391113, 12.475706100463869, 17.89617347717285 ], [ 0.9319122433662417, 3.088555335998535, 13.571184158325197 ], [ -0.6391682028770447, 7.782130718231202, 20.419408798217773 ], [ 2.405402183532715, 3.0431468486785893, 22.839221954345703 ], [ 10.216948509216309, 2.0490260124206547, 18.61952018737793 ], [ 7.114383220672607, 6.74260139465332, 16.19440269470215 ], [ 5.543302536010743, 11.436177253723145, 23.042627334594727 ], [ 8.642847061157227, 7.055049419403077, 25.062786102294925 ], [ 5.776218891143799, 12.505323410034181, 17.872177124023438 ], [ 10.449864387512209, 3.11817216873169, 13.449069023132324 ], [ 8.8787841796875, 7.8117475509643555, 20.29729461669922 ], [ 5.762535095214844, 3.1397731304168706, 22.875341415405277 ], [ 5.719686508178711, 8.851276397705078, 15.150838851928711 ], [ 7.186919689178465, 9.073259353637697, 24.348512649536136 ], [ 8.82225227355957, 4.15770149230957, 17.575954437255863 ], [ 10.274544715881348, 13.544852256774904, 21.90094375610352 ], [ 8.510144233703613, 12.475706100463869, 17.798053741455078 ], [ 7.05785083770752, 3.088555335998535, 13.473065376281738 ], [ 5.4867706298828125, 7.782130718231202, 20.321289062500004 ], [ 8.478957176208496, 2.9972999095916752, 22.682750701904297 ], [ 5.678986549377441, 0.0940854400396347, 13.729421615600586 ], [ 1.063393235206604, 0.12961576879024506, 22.93351173400879 ], [ 1.0053410530090336, 9.481236457824709, 18.152528762817383 ], [ 4.107906341552734, 4.787661075592041, 20.577646255493164 ], [ 0.9562038779258729, 11.82027339935303, 15.006295204162598 ], [ 2.53752851486206, 11.748619079589846, 24.268495559692386 ], [ 4.058769226074219, 7.12669849395752, 17.431411743164062 ], [ 1.0353955030441286, 2.4331226348876958, 19.954648971557617 ], [ 4.131709575653076, 10.806217193603516, 20.139057159423828 ], [ 2.679416656494141, 1.4190663099288943, 15.81406879425049 ], [ 1.0408560037612917, 6.031275272369385, 22.783367156982422 ], [ 4.063004493713379, 1.7938314676284792, 25.044986724853516 ], [ 1.07828164100647, 13.160756111145021, 20.860174179077152 ], [ -0.374011367559433, 3.7736046314239506, 16.535184860229492 ], [ 4.247984409332275, 8.440693855285646, 23.289434432983402 ], [ 2.6493620872497563, 8.467180252075195, 14.01194953918457 ], [ 11.804924964904785, 0.0940854400396347, 13.631301879882812 ], [ 7.177420139312744, 0.16096016764640808, 22.869024276733402 ], [ 7.131279945373535, 9.481236457824709, 18.054410934448242 ], [ 10.233844757080078, 4.787661075592041, 20.47952651977539 ], [ 7.0821428298950195, 11.82027339935303, 14.908176422119142 ], [ 8.6673002243042, 11.728478431701662, 24.146532058715824 ], [ 10.184707641601562, 7.12669849395752, 17.33329200744629 ], [ 7.161334514617919, 2.4331226348876958, 19.856529235839844 ], [ 10.257648468017578, 10.806217193603516, 20.04093742370606 ], [ 8.805355072021484, 1.4190663099288943, 15.715949058532717 ], [ 7.249535083770754, 6.036693572998047, 22.69876480102539 ], [ 10.328916549682617, 1.5999914407730105, 25.138116836547855 ], [ 7.204220294952393, 13.160756111145021, 20.762054443359375 ], [ 5.751927375793458, 3.7736046314239506, 16.43706512451172 ], [ 10.38471794128418, 8.40815258026123, 23.2137393951416 ], [ 8.77530097961426, 8.467180252075195, 13.913829803466797 ], [ 2.3576860427856445, 2.690529346466065, 27.521331787109375 ], [ 1.6542469263076782, 3.1470377445220947, 28.274120330810547 ], [ 10.303894996643068, 3.5391592979431152, 26.035924911499027 ] ], "chemical_formula_anonymous": "AB2C16D32E32", "chemical_formula_descriptive": "In16Pt32Sr32N2O1", "chemical_formula_reduced": "In16N2OPt32Sr32", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "N", "O", "Pt", "Sr" ], "elements_ratios": [ 0.1927710843373494, 0.024096385542168676, 0.012048192771084338, 0.3855421686746988, 0.3855421686746988 ], "immutable_id": "oc20-1891673", "lattice_vectors": [ [ 12.251877784729004, 0, -0.19623896479606628 ], [ -1.6502721309661865, 14.080726623535156, 1.8998717069625854 ], [ 0, 0, 37.19148254394531 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 83, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "N", "N", "O" ], "system_name": "N2Ostar" } ]
[]
[]
[]
[]
[]
N2Ogas + star -> N2Ostar
[ 1, 1, 2 ]
{ "shift": 0.035, "sites_coords": [ [ 1.07, 3.14, 24.3 ], [ 0.29, 4.24, 24.32 ] ], "top": false }
oc20-is2re_all_val_id_data
-5.931859
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 10.06528663635254, 7.423673629760742, 19.60439109802246 ], [ 9.825774192810059, 6.939862251281738, 18.29101371765137 ], [ 10.23733139038086, 7.771200180053711, 20.547801971435547 ], [ 9.876749992370604, 5.594648838043213, 18.03664588928223 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "N2H1O1", "chemical_formula_reduced": "HN2O", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N", "O" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-73", "lattice_vectors": [ [ 11.996560096740723, 0, -5.023209571838379 ], [ 4.264945030212402, 11.632036209106445, 1.767226219177246 ], [ 0, 0, 33.673709869384766 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "O" ], "system_name": "HN2Ogas" } ]
[ -26.847 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.1335945129394536, 0.3173567056655884, 12.07337474822998 ], [ 3.555242776870728, 4.1947021484375, 15.468591690063478 ], [ 4.881491184234619, 7.907671928405762, 18.982389450073242 ], [ 8.666475296020508, 10.027986526489258, 15.08521842956543 ], [ 5.699758052825928, 2.1872591972351074, 16.65006446838379 ], [ 7.244827270507812, 6.150640964508057, 11.690000534057617 ], [ 5.106023788452148, 0.3173567056655884, 10.828756332397461 ], [ 6.527672290802002, 4.1947021484375, 14.223974227905273 ], [ 7.900793552398681, 8.118671417236328, 17.662694931030277 ], [ 8.149102210998533, 11.32654857635498, 18.09916114807129 ], [ 5.242670059204102, 3.7647087574005127, 19.428272247314453 ], [ 6.707982540130614, 7.437333583831787, 14.654596328735352 ], [ 1.5967500209808352, 1.604049801826477, 15.037969589233398 ], [ 2.960745096206665, 5.441178321838379, 18.296680450439453 ], [ 4.357850551605225, 9.6701078414917, 21.81155014038086 ], [ 5.146833419799805, 11.140170097351074, 19.200725555419925 ], [ 2.1654305458068848, 3.777385711669922, 20.71437644958496 ], [ 3.73555326461792, 7.437333583831787, 15.899214744567873 ], [ 8.131875038146973, 0.3173567056655884, 9.561769485473633 ], [ 9.553523063659668, 4.1947021484375, 12.956987380981445 ], [ 10.94693374633789, 8.109877586364746, 16.337839126586914 ], [ 14.664755821228027, 10.027986526489258, 12.5736141204834 ], [ 11.919790267944336, 1.992872714996338, 14.114902496337889 ], [ 13.243106842041017, 6.150640964508057, 9.178396224975586 ], [ 11.104304313659668, 0.3173567056655884, 8.31715202331543 ], [ 12.525952339172363, 4.1947021484375, 11.712368965148926 ], [ 14.056785583496094, 7.8947434425354, 15.195138931274414 ], [ 14.092436790466309, 11.205767631530762, 15.451170921325684 ], [ 11.221961975097656, 3.3795454502105717, 16.82636070251465 ], [ 12.706262588500975, 7.437333583831787, 12.142992019653322 ], [ 7.595030307769775, 1.604049801826477, 12.526365280151369 ], [ 9.108805656433107, 5.630611896514893, 16.1750431060791 ], [ 10.416092872619629, 9.181567192077637, 19.164005279541016 ], [ 11.160411834716797, 11.317215919494629, 16.843557357788086 ], [ 8.149282455444336, 3.2718868255615234, 18.133089065551758 ], [ 9.73383331298828, 7.437333583831787, 13.387609481811523 ], [ 4.591207027435303, 1.615560531616211, 13.770983695983888 ], [ 6.103715896606444, 5.513265132904053, 17.153656005859375 ], [ 7.469683647155762, 9.786941528320312, 20.74265861511231 ], [ 5.672018527984619, 10.016475677490234, 16.352205276489258 ], [ 2.844287157058716, 2.1765646934509277, 18.022329330444336 ], [ 4.250370025634766, 6.139130115509034, 12.956987380981445 ], [ 10.589487075805664, 1.615560531616211, 11.259378433227539 ], [ 11.931641578674315, 5.4969940185546875, 14.679388046264648 ], [ 13.416095733642578, 9.370406150817871, 17.909858703613285 ], [ 11.67029857635498, 10.016475677490234, 13.840600967407228 ], [ 8.843555450439453, 2.061344623565674, 15.392625808715822 ], [ 10.248650550842285, 6.139130115509034, 10.4453821182251 ], [ 9.298271179199219, 7.376220703125, 19.167480468750004 ], [ 9.936019897460938, 7.369130611419678, 17.894229888916016 ], [ 9.322895050048826, 6.457571983337402, 19.636611938476562 ], [ 9.755702018737795, 4.341038703918457, 17.743839263916016 ] ], "chemical_formula_anonymous": "ABC2D12E36", "chemical_formula_descriptive": "Sc36Tl12N2H1O1", "chemical_formula_reduced": "HN2OSc36Tl12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "O", "Sc", "Tl" ], "elements_ratios": [ 0.019230769230769232, 0.038461538461538464, 0.019230769230769232, 0.6923076923076923, 0.23076923076923078 ], "immutable_id": "oc20-616116", "lattice_vectors": [ [ 11.996560096740723, 0, -5.023209571838379 ], [ 4.264945030212402, 11.632036209106445, 1.767226219177246 ], [ 0, 0, 33.673709869384766 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 52, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "N", "N", "H", "O" ], "system_name": "HN2Ostar" } ]
[]
[]
[]
[]
[]
HN2Ogas + star -> HN2Ostar
[ 2, 0, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 9.83, 6.94, 18.29 ] ], "top": true }
oc20-is2re_all_val_id_data
-0.838984
[]
[]
[]
[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.432748794555663, 4.68128538131714, 26.88918495178223 ], [ 4.433287620544434, 5.678562641143799, 27.103282928466797 ], [ 3.6006357669830322, 4.248021602630615, 27.28952217102051 ], [ 5.266298294067384, 4.247814178466797, 27.28629875183106 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "N1H3", "chemical_formula_reduced": "H3N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-72", "lattice_vectors": [ [ 8.036443710327148, 0, 0 ], [ -2.67881441116333, 7.576831340789795, 0 ], [ 0, 0, 39.37036895751953 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "H", "H", "H" ], "system_name": "H3Ngas" } ]
[ -18.514 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.018221855163574, 5.6826233863830575, 13.895424842834473 ], [ 1.339407205581665, 1.8942078351974487, 20.4571533203125 ], [ -1.339407205581665, 3.7884156703948975, 23.738018035888672 ], [ 4.018221855163574, 0, 17.176288604736328 ], [ 4.018221855163574, 0, 23.738018035888672 ], [ -1.339407205581665, 3.7884156703948975, 17.176288604736328 ], [ 1.339407205581665, 1.8942078351974487, 13.895424842834473 ], [ 4.018221855163574, 5.6826233863830575, 20.4571533203125 ], [ 4.417272090911865, 4.305472373962402, 24.778230667114258 ], [ 1.7498693466186521, 0.6240913271903992, 18.244731903076172 ], [ 3.607759475708008, 6.95274019241333, 16.107845306396484 ], [ 0.9289450645446777, 3.1643242835998535, 22.669574737548828 ], [ 2.706798553466797, 1.9232966899871826, 24.89875984191895 ], [ 5.352519512176513, 5.719008445739747, 18.244731903076172 ], [ 0.005109168589115136, 1.8578230142593384, 16.107845306396484 ], [ 2.6839234828948975, 5.646238803863526, 22.669574737548828 ], [ -0.005109115038067398, 7.5368337631225595, 21.531854629516605 ], [ 5.352519512176514, 3.7484180927276616, 14.97012519836426 ], [ 5.29456615447998, 0.24559003114700317, 26.008037567138672 ], [ 0.005109115038066879, 3.828413248062134, 19.3824520111084 ], [ 7.020926952362061, 2.467470407485962, 25.97288322448731 ], [ 1.749869346618652, 6.295876502990723, 19.3824520111084 ], [ 3.6077594757080083, 1.2809545993804932, 14.97012519836426 ], [ -1.7498693466186523, 5.069370269775391, 21.531854629516605 ], [ 5.362738132476807, 1.8905950784683228, 22.600296020507812 ], [ 0.0051091420464216865, 5.679010868072511, 16.0385684967041 ], [ -0.032204948365688414, 5.712251663208009, 24.448579788208008 ], [ 5.352519512176514, 1.8978205919265747, 18.314010620117188 ], [ -1.7498694658279421, 6.919968128204346, 13.889167785644531 ], [ 3.607759475708008, 3.1315524578094487, 20.450895309448242 ], [ 1.7498694658279417, 4.445279121398926, 13.901681900024416 ], [ 7.1074981689453125, 0.6568633317947388, 20.463411331176758 ], [ 2.67881441116333, 3.7884156703948975, 17.176288604736328 ], [ -0.10601100325584412, 0.04054468497633935, 23.679300308227543 ], [ 4.387979984283447, 4.552820682525635, 28.025726318359375 ], [ 3.9310100078582764, 5.472843647003174, 28.08846092224121 ], [ 3.6932449340820312, 3.8544526100158696, 28.318693161010746 ], [ 5.139533519744873, 4.53593397140503, 28.72664070129395 ] ], "chemical_formula_anonymous": "AB2C3D8E24", "chemical_formula_descriptive": "Fe8Sb24Sr2N1H3", "chemical_formula_reduced": "Fe8H3NSb24Sr2", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "N", "Sb", "Sr" ], "elements_ratios": [ 0.21052631578947367, 0.07894736842105263, 0.02631578947368421, 0.631578947368421, 0.05263157894736842 ], "immutable_id": "oc20-2284357", "lattice_vectors": [ [ 8.036443710327148, 0, 0 ], [ -2.67881441116333, 7.576831340789795, 0 ], [ 0, 0, 39.37036895751953 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sr", "Sr", "N", "H", "H", "H" ], "system_name": "H3Nstar" } ]
[]
[]
[]
[]
[]
H3Ngas + star -> H3Nstar
[ 1, 1, 0 ]
{ "shift": 0.209, "sites_coords": [ [ 4.43, 4.68, 26.89 ] ], "top": true }
oc20-is2re_all_val_id_data
-0.584654
[]
[]
[ { "cartesian_site_positions": [ [ 8.00045867, 6.19511301, 24.11674814 ], [ 1.97134455, 2.63410152, 29.20435508 ], [ 3.82928835, 9.75612461, 21.66615442 ], [ 5.66595862, 2.15654221, 18.52347732 ], [ 7.52390242, 9.2785653, 25.71022772 ], [ 1.63352367, 5.72295333, 30.91848807 ], [ 5.56067841, 3.59354197, 24.48911259 ], [ 9.7318486, 0.03253048, 26.93970682 ], [ 1.38950809, 7.15455357, 22.03851888 ], [ 3.94198206, 2.29884877, 21.66465668 ], [ 5.79992586, 9.42087186, 28.85140708 ], [ 8.52463502, 4.10166919, 32.564769 ], [ 8.68422236, 0.92690997, 18.96174264 ], [ 0.34188185, 8.04893306, 28.78550621 ], [ 5.11126517, 4.65858443, 32.41859901 ], [ 0.8184381, 4.96548078, 27.19202662 ], [ 4.98960829, 1.40446928, 29.64262085 ], [ 6.8475521, 8.52649237, 22.10441975 ], [ 0.92371831, 3.52848101, 21.22639135 ], [ 2.78166212, 10.6505041, 28.41314175 ], [ 6.99600002, 7.00725493, 30.91382204 ], [ 2.54241466, 4.82317421, 24.05084726 ], [ 6.71358486, 1.26216272, 26.50144105 ], [ 7.90890551, 7.68864718, 33.92484816 ], [ 6.70461749, 4.09987711, 21.42862294 ], [ 0.67550336, 0.53886562, 26.51622989 ], [ 2.55915441, 7.98533749, 33.71302234 ], [ 5.80889323, 6.58315747, 26.56174988 ], [ -0.2202209, 3.02214598, 31.64935682 ], [ 1.63772303, 10.14416896, 24.11115565 ], [ -0.2202209, 3.02214598, 24.28688107 ], [ 1.63772303, 10.14416896, 31.4736314 ], [ 5.80889323, 6.58315747, 19.19927413 ], [ 2.53344729, 7.6608886, 26.34050491 ], [ 6.70461749, 4.09987711, 28.79109869 ], [ 0.67550336, 0.53886562, 19.15375458 ], [ 8.77048217, 5.32005112, 19.68536415 ], [ 2.74136817, 1.75903952, 24.77297102 ], [ 4.59931198, 8.88106261, 31.95972142 ], [ -0.42814178, 8.92399506, 25.85441496 ], [ 3.74302854, 5.36298346, 28.30500867 ], [ 7.59873908, 1.96378693, 30.6632683 ], [ 7.91419874, 1.80197197, 23.39312715 ], [ -0.42814178, 8.92399506, 33.21689072 ], [ 3.74302854, 5.36298346, 20.94253292 ], [ 8.77048217, 5.32005112, 27.04783946 ], [ 2.63877361, 1.89512707, 31.95166133 ], [ 4.59931198, 8.88106261, 24.59724567 ], [ -0.69411226, 6.92151866, 24.2263776 ], [ 3.47705793, 3.36050717, 26.67697183 ], [ 5.20657439, 10.49913586, 33.77753983 ], [ 8.10748082, 3.76151592, 17.72002605 ], [ 2.07836682, 0.20050432, 22.80763292 ], [ 3.93631062, 7.32252741, 29.99438332 ], [ 7.17850898, 0.20050432, 21.48912634 ], [ -1.16383154, 7.32252741, 31.3128899 ], [ 3.00733866, 3.76151592, 19.03853263 ], [ 8.57720009, 3.36050717, 25.35846525 ], [ 0.0661274, 10.4460258, 35.26136768 ], [ 4.4060299, 6.92151866, 22.90787102 ], [ 7.71347987, 6.57180525, 20.82927439 ], [ 1.68436575, 3.01079376, 25.91688134 ], [ 3.40632098, 10.16986027, 33.04876018 ], [ 8.58245751, 3.33293907, 19.59205726 ], [ 0.240117, 10.45496215, 29.41582083 ], [ 4.41128719, 6.89395066, 31.86641461 ], [ -0.77286741, 8.86892412, 23.88697875 ], [ 3.39830279, 5.30791263, 26.33757253 ], [ 7.56947298, 1.74690114, 28.78816632 ], [ 9.50395158, 2.59240062, 16.94748411 ], [ 1.16161107, 9.71442371, 26.77124767 ], [ 5.33278139, 6.15341211, 29.22184138 ], [ 8.97120117, 0.55021773, 22.24921639 ], [ 0.62886065, 7.67224082, 32.0729804 ], [ 4.80003085, 4.11122933, 19.79862268 ], [ 8.10222353, 3.78908392, 23.48643352 ], [ 2.0731094, 0.22807243, 28.57404091 ], [ 3.93105321, 7.35009551, 21.03583981 ], [ 4.94403773, 8.93613344, 26.56468181 ], [ -1.08507639, 5.37512195, 31.65228876 ], [ 3.0860938, 1.81411046, 19.37793148 ], [ 7.18072933, 4.52962247, 26.13100719 ], [ 1.06173861, 1.11155426, 31.16371531 ], [ 3.00955913, 8.09063396, 23.68041341 ], [ 0.35700636, 5.28855647, 23.34416041 ], [ 4.52817656, 1.72754498, 25.79475419 ], [ 6.29583412, 9.106693, 32.99322017 ], [ 1.83376584, 2.30982495, 23.00927882 ], [ 3.69170964, 9.43184804, 30.19602923 ], [ 7.26819913, 5.81382418, 32.90078713 ], [ 0.11291659, 6.96814316, 26.20027126 ], [ 4.28408679, 3.40713167, 28.65086505 ], [ 6.14203072, 10.52915465, 21.11266388 ], [ -1.84840619, 10.36055607, 26.25046812 ], [ 2.32276401, 6.79954458, 28.70106191 ], [ 6.54565144, 2.85059332, 31.78618607 ], [ 6.12739023, 1.83346662, 22.37134405 ], [ 7.98533416, 8.9554896, 29.55809438 ], [ 1.95622004, 5.39447811, 19.92075026 ], [ 4.65063075, 4.81219814, 22.70622563 ], [ 8.82180107, 1.25118654, 25.15681934 ], [ -0.47660999, 8.57986652, 35.10865908 ], [ 6.37148, 0.15387993, 19.51523319 ], [ 8.22942393, 7.27590291, 26.70198352 ], [ 2.60752101, 3.6862471, 32.04526763 ], [ 6.01957652, 7.44450149, 24.20119244 ], [ -0.00953761, 3.88349, 29.28879982 ], [ 3.84422733, 0.45385505, 31.52936311 ] ], "chemical_formula_anonymous": "A2B3C4", "chemical_formula_descriptive": "Ca36N48Ru24", "chemical_formula_reduced": "Ca3N4Ru2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ca", "N", "Ru" ], "elements_ratios": [ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ], "immutable_id": "oc20-771243", "lattice_vectors": [ [ 10.20028432, 0, -2.63701316 ], [ -2.31322639, 10.68303458, 4.73615662 ], [ 0, 0, 44.17485363 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 108, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ], "system_name": "star" } ]
[ -674.20142909 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.5938531160354614, 5.334717750549316, 33.25802230834961 ], [ 1.3542476892471311, 5.489121913909912, 34.28935623168945 ], [ 1.5749770402908323, 4.347233295440674, 32.84642028808594 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "C1H2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-9", "lattice_vectors": [ [ 10.200284004211426, 0, -2.6370131969451904 ], [ -2.3132264614105225, 10.683034896850586, 4.736156463623047 ], [ 0, 0, 44.17485427856445 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "H" ], "system_name": "CH2gas" } ]
[ -14.236 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 8.000458717346191, 6.195113182067871, 24.116748809814457 ], [ 1.9713445901870728, 2.634101629257202, 29.204355239868164 ], [ 3.829288244247436, 9.756124496459961, 21.6661548614502 ], [ 5.665958404541016, 2.1565423011779785, 18.52347755432129 ], [ 7.523902416229247, 9.278565406799316, 25.710227966308594 ], [ 1.9276195764541624, 5.702130794525147, 31.628599166870117 ], [ 5.560678482055663, 3.593541860580445, 24.48911285400391 ], [ 9.731848716735838, 0.03253048285841942, 26.939706802368168 ], [ 1.3895081281661987, 7.154553413391114, 22.038518905639652 ], [ 3.9419820308685303, 2.298848867416382, 21.664657592773438 ], [ 5.799925804138183, 9.42087173461914, 28.851408004760746 ], [ -1.0018701553344727, 4.878655910491943, 34.39146041870118 ], [ 8.684222221374512, 0.9269099831581116, 18.96174240112305 ], [ 0.34188184142112743, 8.048933029174805, 28.785505294799805 ], [ 5.463526725769043, 4.786678791046143, 32.69920730590821 ], [ 0.8184381127357484, 4.965480804443359, 27.192026138305668 ], [ 4.989608287811278, 1.4044692516326904, 29.642620086669925 ], [ 6.847552299499511, 8.52649211883545, 22.104419708251953 ], [ 0.9237183332443237, 3.528481006622315, 21.226390838623047 ], [ 2.7816622257232666, 10.650504112243652, 28.413141250610355 ], [ 6.907238006591796, 7.1256937980651855, 30.89202117919922 ], [ 2.5424146652221675, 4.823173999786377, 24.050848007202152 ], [ 6.713584899902344, 1.262162685394287, 26.501441955566406 ], [ 8.063814163208008, 7.7751078605651855, 33.884796142578125 ], [ 6.704617500305176, 4.099876880645752, 21.428623199462894 ], [ 0.6755033731460571, 0.5388656258583069, 26.516229629516605 ], [ 2.3534693717956543, 7.847713947296143, 34.06751251220703 ], [ 5.8088932037353525, 6.583157539367677, 26.56175041198731 ], [ -0.2202208936214447, 3.022145986557007, 31.64935684204102 ], [ 1.6377230882644656, 10.144168853759766, 24.11115646362305 ], [ -0.2202208936214447, 3.022145986557007, 24.286880493164062 ], [ 1.6377230882644656, 10.144168853759766, 31.473630905151367 ], [ 5.8088932037353525, 6.583157539367677, 19.199274063110355 ], [ 2.5334472656250004, 7.660888671875, 26.34050559997559 ], [ 6.704617500305176, 4.099876880645752, 28.791099548339847 ], [ 0.6755033731460571, 0.5388656258583069, 19.153755187988285 ], [ 8.770482063293457, 5.320051193237305, 19.685363769531254 ], [ 2.7413680553436284, 1.7590395212173462, 24.77297019958496 ], [ 4.59931182861328, 8.881062507629395, 31.959720611572266 ], [ -0.42814177274703985, 8.923995018005371, 25.85441589355469 ], [ 3.7430286407470694, 5.362983226776123, 28.305007934570312 ], [ 7.720313549041748, 2.0442214012145996, 30.660762786865238 ], [ 7.914198875427246, 1.8019719123840332, 23.393127441406254 ], [ -0.42814177274703985, 8.923995018005371, 33.21689224243165 ], [ 3.7430286407470694, 5.362983226776123, 20.942533493041992 ], [ 8.770482063293457, 5.320051193237305, 27.047840118408207 ], [ 2.7874011993408203, 1.8555737733840945, 31.951194763183597 ], [ 4.59931182861328, 8.881062507629395, 24.59724617004395 ], [ -0.694112241268158, 6.921518802642822, 24.22637748718262 ], [ 3.4770579338073726, 3.3605072498321538, 26.67697143554688 ], [ 5.193806648254395, 10.523855209350586, 33.74529266357422 ], [ 8.107481002807619, 3.7615158557891846, 17.720026016235355 ], [ 2.078366756439209, 0.20050431787967685, 22.807632446289062 ], [ 3.9363105297088627, 7.3225274085998535, 29.99438285827637 ], [ 7.178508758544922, 0.20050431787967685, 21.489126205444336 ], [ -1.1638315916061401, 7.3225274085998535, 31.312889099121094 ], [ 3.0073387622833248, 3.7615158557891846, 19.038532257080078 ], [ 8.577199935913086, 3.3605072498321538, 25.358465194702152 ], [ 0.10447379946708706, 10.437037467956543, 35.23916625976563 ], [ 4.406029701232909, 6.921518802642822, 22.907871246337894 ], [ 7.71347999572754, 6.571805477142334, 20.82927513122559 ], [ 1.6843657493591309, 3.010793685913086, 25.916881561279297 ], [ 3.411191463470459, 10.110076904296875, 33.076469421386726 ], [ 8.582457542419434, 3.332939147949219, 19.592058181762695 ], [ 0.2401169985532759, 10.4549617767334, 29.415821075439453 ], [ 4.411287307739257, 6.893950462341309, 31.866415023803714 ], [ -0.7728673815727235, 8.868924140930176, 23.886978149414066 ], [ 3.398302793502808, 5.307912826538086, 26.33757209777832 ], [ 7.569472789764405, 1.7469011545181274, 28.788166046142578 ], [ 9.503952026367186, 2.592400550842285, 16.947484970092773 ], [ 1.1616110801696777, 9.714424133300781, 26.77124786376953 ], [ 5.332781314849853, 6.153412342071534, 29.221841812133793 ], [ 8.971200942993162, 0.5502177476882935, 22.249216079711918 ], [ 0.6288606524467469, 7.672240734100342, 32.07297897338867 ], [ 4.800030708312987, 4.111229419708252, 19.79862213134766 ], [ 8.10222339630127, 3.789083957672119, 23.48643302917481 ], [ 2.0731093883514404, 0.2280724197626114, 28.574041366577152 ], [ 3.9310531616210933, 7.350095748901367, 21.035839080810547 ], [ 4.944037914276123, 8.93613338470459, 26.56468200683594 ], [ -1.085076332092285, 5.3751220703125, 31.652288436889652 ], [ 3.08609390258789, 1.8141105175018313, 19.377931594848633 ], [ 7.180729389190675, 4.529622554779053, 26.131006240844727 ], [ 1.1487380266189575, 1.1544182300567627, 31.183900833129886 ], [ 3.0095591545104976, 8.0906343460083, 23.680414199829105 ], [ 0.35700637102127075, 5.2885565757751465, 23.344160079956055 ], [ 4.528176784515381, 1.7275450229644775, 25.794754028320312 ], [ 6.304202079772949, 9.131568908691406, 32.959491729736335 ], [ 1.8337658643722534, 2.3098249435424805, 23.009279251098633 ], [ 3.6917097568511967, 9.43184757232666, 30.19602966308594 ], [ 7.520458221435545, 5.9762372970581055, 32.76664352416993 ], [ 0.11291658878326398, 6.968142986297608, 26.200271606445312 ], [ 4.28408670425415, 3.4071316719055176, 28.650865554809574 ], [ 6.142030715942382, 10.529154777526855, 21.112663269042972 ], [ -1.8484061956405635, 10.360555648803711, 26.25046730041504 ], [ 2.322763919830322, 6.799544811248779, 28.7010612487793 ], [ 6.8034729957580575, 3.3393466472625732, 31.413303375244144 ], [ 6.127390384674072, 1.8334666490554812, 22.371343612670902 ], [ 7.985334396362305, 8.955489158630371, 29.558094024658203 ], [ 1.956220030784607, 5.39447832107544, 19.92074966430664 ], [ 4.650630950927734, 4.812198162078857, 22.706226348876957 ], [ 8.82180118560791, 1.251186490058899, 25.156820297241214 ], [ -0.29389667510986306, 8.542126655578613, 35.10274887084961 ], [ 6.371479988098144, 0.15387992560863495, 19.515233993530273 ], [ 8.229423522949219, 7.275902748107911, 26.70198440551758 ], [ 3.139871597290039, 3.56034779548645, 32.067298889160156 ], [ 6.019576549530028, 7.444501399993897, 24.201192855834964 ], [ -0.009537606500089163, 3.883490085601807, 29.288799285888672 ], [ 3.917463541030884, 0.37746933102607727, 31.517702102661136 ], [ 1.7450445890426638, 5.48057508468628, 34.168624877929695 ], [ 1.4270747900009153, 5.795611858367921, 35.211341857910156 ], [ 2.1743035316467285, 4.4668707847595215, 34.32536697387695 ] ], "chemical_formula_anonymous": "AB2C24D36E48", "chemical_formula_descriptive": "Ca36Ru24N48C1H2", "chemical_formula_reduced": "CCa36H2N48Ru24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ca", "H", "N", "Ru" ], "elements_ratios": [ 0.009009009009009009, 0.32432432432432434, 0.018018018018018018, 0.43243243243243246, 0.21621621621621623 ], "immutable_id": "oc20-1421929", "lattice_vectors": [ [ 10.200284004211426, 0, -2.6370131969451904 ], [ -2.3132264614105225, 10.683034896850586, 4.736156463623047 ], [ 0, 0, 44.17485427856445 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 111, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ru" ], "concentration": [ 1 ], "mass": null, "name": "Ru", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "H", "H" ], "system_name": "CH2star" } ]
[]
[]
[]
[]
[]
CH2gas + star -> CH2star
[ 1, 1, 1 ]
{ "shift": 0.123, "sites_coords": [ [ 1.59, 5.33, 33.26 ] ], "top": false }
oc20-is2re_all_val_id_data
0.578683
[]
[]
[ { "cartesian_site_positions": [ [ -1.10830483, 3.2628527, 15.16622522 ], [ 3.22538434, 0.75718104, 18.69832474 ], [ 3.23160036, 5.76852444, 11.61892684 ], [ 1.09422834, 0.68891714, 13.48508429 ], [ 1.10044448, 5.70026047, 17.03250519 ], [ 5.46178146, 3.14356857, 20.53465981 ], [ 6.43676464, 0.10741446, 14.29719572 ], [ -2.23061383, 5.11875787, 17.85981484 ], [ 1.82495541, 3.11711995, 21.31089087 ], [ 2.22275335, 3.84435538, 14.33891525 ], [ 6.55644252, 1.33868372, 17.87101477 ], [ -2.37743177, 5.93789895, 21.49434256 ], [ 7.55503558, 0.83389383, 12.02687961 ], [ -1.11234275, 5.84523716, 15.58949873 ], [ 3.22134642, 3.33956549, 19.12159824 ], [ 1.10302932, 1.94640875, 15.77997525 ], [ 1.14169243, 6.96971075, 19.34544025 ], [ 5.4429345, 4.45208049, 12.2326772 ], [ 0.95890498, 4.53720791, 12.1202772 ], [ 5.29259415, 2.03153624, 15.65237672 ], [ -3.33778663, 6.97308409, 19.28003077 ], [ 3.37168677, 5.76010974, 15.70189872 ], [ -0.95373436, 3.21914111, 19.14973213 ], [ 3.36547075, 0.74876634, 12.15447815 ], [ -0.0444125, 0.14012475, 17.04108549 ], [ -0.00368171, 5.0767688, 20.54374498 ], [ 4.29549268, 2.64579649, 13.49378744 ], [ 0.03358685, 6.43241639, 13.46541099 ], [ 4.36727602, 3.92674472, 16.9975105 ], [ 0.08709362, 1.45202369, 20.56745251 ], [ 1.10313992, 3.30654873, 17.87936386 ], [ 5.2347604, 0.77594914, 21.35718886 ], [ -3.23054924, 5.8122204, 14.34726434 ], [ -1.1139657, 3.26599248, 12.6271323 ], [ 3.2197236, 0.76032074, 16.15923214 ], [ 3.22258163, 5.76470407, 19.76519511 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Ir12S12Sb12", "chemical_formula_reduced": "IrSSb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ir", "S", "Sb" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-742628", "lattice_vectors": [ [ 8.67359448, 0, -0.01519854 ], [ -4.32747315, 7.51701507, 0.01532106 ], [ 0, 0, 31.88045477 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ], "system_name": "star" } ]
[ -192.55110691 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.8396583795547483, 4.657238006591797, 20.49167251586914 ], [ 1.996522903442383, 5.063839912414551, 21.358257293701172 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "O1H1", "chemical_formula_reduced": "H2O2", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-2", "lattice_vectors": [ [ 8.67359447479248, 0, -0.015198539942502975 ], [ -4.327473163604736, 7.517014980316162, 0.015321060083806515 ], [ 0, 0, 31.880455017089844 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "H" ], "system_name": "H2O2gas" } ]
[ -10.681 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -1.1083048582077029, 3.262852668762207, 15.166225433349608 ], [ 3.22538423538208, 0.7571810483932495, 18.69832420349121 ], [ 3.231600284576416, 5.768524646759033, 11.618927001953123 ], [ 1.0942283868789673, 0.6889171600341797, 13.485084533691406 ], [ 1.100444436073303, 5.700260639190674, 17.03250503540039 ], [ 5.488182544708251, 3.2038373947143555, 20.55022811889648 ], [ 6.436764717102051, 0.10741446167230606, 14.29719543457031 ], [ -2.2306137084960938, 5.118757724761963, 17.859815597534176 ], [ 2.2005598545074463, 2.257742166519165, 21.446132659912106 ], [ 2.2227532863616943, 3.8443553447723384, 14.338914871215819 ], [ 6.556442737579345, 1.3386837244033813, 17.87101554870605 ], [ -2.350359201431274, 6.058019638061523, 21.478897094726562 ], [ 7.555035591125488, 0.8338938355445862, 12.02687931060791 ], [ -1.1123427152633667, 5.8452372550964355, 15.589498519897461 ], [ 3.2213463783264165, 3.3395655155181885, 19.121597290039062 ], [ 1.1030293703079226, 1.946408748626709, 15.779974937438963 ], [ 1.1514245271682744, 6.973612308502197, 19.3708553314209 ], [ 5.442934513092042, 4.452080726623535, 12.232677459716795 ], [ 0.9589049816131595, 4.537208080291748, 12.120277404785156 ], [ 5.292593955993652, 2.031536340713501, 15.652377128601072 ], [ -3.4062063694000244, 6.986010551452637, 19.240821838378906 ], [ 3.3716866970062265, 5.760109901428223, 15.701898574829102 ], [ -0.9378002285957336, 3.241957426071167, 19.167606353759766 ], [ 3.3654706478118896, 0.7487663626670837, 12.154478073120115 ], [ -0.0444124974310398, 0.14012475311756134, 17.041086196899414 ], [ -0.13229678571224204, 5.169437408447266, 20.555730819702145 ], [ 4.295492649078369, 2.645796537399292, 13.49378776550293 ], [ 0.0335868485271936, 6.4324164390563965, 13.46541118621826 ], [ 4.367276191711426, 3.92674469947815, 16.99751091003418 ], [ 0.00873821042478087, 1.437569499015808, 20.496992111206055 ], [ 1.103139877319336, 3.306548833847046, 17.879364013671875 ], [ 5.305707931518555, 0.7833840847015381, 21.314279556274414 ], [ -3.230549335479736, 5.812220573425293, 14.347264289855955 ], [ -1.1139657497406004, 3.2659924030303955, 12.627132415771483 ], [ 3.219723701477051, 0.7603207230567932, 16.159231185913086 ], [ 3.185587167739868, 5.734536647796631, 19.65566635131836 ], [ 1.7009038925170896, 3.680377960205078, 22.758249282836914 ], [ 1.1883702278137211, 4.387661457061768, 22.29848289489746 ] ], "chemical_formula_anonymous": "ABC12D12E12", "chemical_formula_descriptive": "Sb12Ir12S12O1H1", "chemical_formula_reduced": "HIr12OS12Sb12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Ir", "O", "S", "Sb" ], "elements_ratios": [ 0.02631578947368421, 0.3157894736842105, 0.02631578947368421, 0.3157894736842105, 0.3157894736842105 ], "immutable_id": "oc20-742628", "lattice_vectors": [ [ 8.67359447479248, 0, -0.015198539942502975 ], [ -4.327473163604736, 7.517014980316162, 0.015321060083806515 ], [ 0, 0, 31.880455017089844 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 38, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "H" ], "system_name": "H2O2star" } ]
[]
[]
[]
[]
[]
H2O2gas + star -> H2O2star
[ 1, 1, 1 ]
{ "shift": 0.171, "sites_coords": [ [ 1.84, 4.66, 20.49 ] ], "top": false }
oc20-is2re_all_val_id_data
-0.071834
[]
[]
[ { "cartesian_site_positions": [ [ 4.8641864, 12.11455214, 14.00320925 ], [ 5.19426873, 1.54026553, 13.68296749 ], [ 8.61072036, 5.06502773, 10.36836784 ], [ 9.93262804, 7.94046247, 19.92282518 ], [ 12.8354185, 11.8949142, 17.13063003 ], [ 2.62888151, 1.39072989, 16.17187482 ], [ 6.04533313, 4.9154921, 12.85727517 ], [ 9.46178476, 8.4402543, 9.54267553 ], [ 5.65451184, 4.51228073, 17.31780921 ], [ 9.07096346, 8.03704293, 14.00320925 ], [ 12.48741509, 11.56180513, 10.6886096 ], [ 2.16681778, 0.95015238, 20.68660007 ], [ 5.76670039, 2.00594908, 20.0251504 ], [ 9.00154165, 5.4682391, 16.49211669 ], [ 12.41799327, 8.9930013, 13.17751704 ], [ 5.2550077, 12.51776351, 9.54267553 ], [ 8.73800211, 0.98751853, 16.74779964 ], [ 1.57501653, 4.51228073, 13.11295813 ], [ 4.99146816, 8.03704293, 9.79835816 ], [ 8.29917675, 11.68611913, 17.23134863 ], [ 9.334503, 12.51776351, 13.74752661 ], [ 9.66458534, 1.9434769, 13.42728453 ], [ 2.50159976, 5.4682391, 9.79244302 ], [ 5.67975831, 8.91417719, 17.42178319 ], [ 5.67481469, 1.46549771, 16.74484195 ], [ 9.09126631, 4.99025991, 13.4302423 ], [ 1.92828074, 8.51502212, 9.79540079 ], [ 5.2812684, 12.05999136, 16.95784217 ], [ 12.39769042, 12.03978432, 13.75048398 ], [ 2.14833555, 1.46549771, 13.11000036 ], [ 4.89129485, 4.98113614, 20.0155195 ], [ 8.94024682, 8.54702752, 17.02167792 ], [ 10.68946461, 10.27740322, 15.40778397 ], [ 3.52647903, 13.80216542, 11.77294246 ], [ 3.85656137, 3.22787881, 11.45270038 ], [ 7.21484562, 6.59174662, 18.72794364 ], [ 7.05295817, 13.80216542, 15.40778404 ], [ 7.3830405, 3.22787881, 15.08754228 ], [ 10.79949213, 6.75264102, 11.77294232 ], [ 12.3106469, 8.60472379, 17.90214386 ], [ 0.40805875, 0.50144395, 18.2933375 ], [ 3.84654186, 4.076165, 14.99051579 ], [ 7.26299348, 7.60092721, 11.67591583 ], [ 10.52186894, 10.65275557, 18.68328502 ], [ 3.64652605, 9.42911703, 15.18456859 ], [ 7.06297767, 12.95387923, 11.86996895 ], [ 7.39306001, 2.37959262, 11.54972687 ], [ 11.36860354, 5.60794263, 18.31731492 ], [ 8.25395191, 3.27482752, 18.49695841 ], [ 11.64767791, 6.7690932, 15.31075766 ], [ 4.48469233, 10.2938554, 11.67591583 ], [ 7.90114395, 13.8186176, 8.36131618 ], [ 3.12941493, 3.11677408, 18.54602076 ], [ 6.42482721, 6.73618884, 15.18456859 ], [ 9.84127883, 10.26095104, 11.86996894 ], [ 13.25773045, 13.78571324, 8.55536898 ], [ 10.59538383, 13.8186176, 11.13834535 ], [ 10.92546616, 3.24433099, 10.81810359 ], [ 3.56097573, 6.5507033, 16.90311137 ], [ 7.17893221, 10.2938554, 14.452945 ], [ 10.59594064, 13.79971247, 16.18266498 ], [ 10.89357291, 3.21142663, 16.04238093 ], [ 3.73058733, 6.73618884, 12.40753942 ], [ 7.14703895, 10.26095104, 9.09293977 ] ], "chemical_formula_anonymous": "A3B5", "chemical_formula_descriptive": "Bi24Zr40", "chemical_formula_reduced": "Bi3Zr5", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Zr" ], "elements_ratios": [ 0.375, 0.625 ], "immutable_id": "oc20-522394", "lattice_vectors": [ [ 10.5794372, 0, 0.32024186 ], [ 3.08636929, 14.09904881, -2.99435789 ], [ 0, 0, 31.75284897 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ], "system_name": "star" } ]
[ -405.01645807 ]
[]
[]
[ { "cartesian_site_positions": [ [ 10.263895988464355, 8.513792037963867, 19.057859420776367 ], [ 10.174253463745117, 9.466587066650389, 19.41076850891113 ], [ 9.373539924621584, 8.02725887298584, 19.162506103515625 ], [ 10.98437213897705, 8.021829605102539, 19.586334228515625 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "N1H3", "chemical_formula_reduced": "H3N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-72", "lattice_vectors": [ [ 10.579437255859375, 0, 0.32024186849594116 ], [ 3.086369276046753, 14.099048614501953, -2.9943578243255615 ], [ 0, 0, 31.752849578857422 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 4, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "H", "H", "H" ], "system_name": "H3Ngas" } ]
[ -18.514 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 4.864186286926269, 12.114552497863768, 14.003209114074703 ], [ 5.194268703460694, 1.5402655601501465, 13.682967185974121 ], [ 8.61072063446045, 5.065027713775634, 10.368368148803711 ], [ 11.50131320953369, 7.9910593032836905, 18.616348266601562 ], [ 12.899441719055176, 12.60748767852783, 17.298631668090817 ], [ 2.6288814544677734, 1.3907299041748047, 16.171874999999996 ], [ 6.045332908630371, 4.915492057800292, 12.857275009155273 ], [ 9.461784362792969, 8.44025421142578, 9.542675971984862 ], [ 5.65451192855835, 4.512280941009521, 17.31781005859375 ], [ 9.070963859558105, 8.03704261779785, 14.003209114074705 ], [ 12.487415313720703, 11.561804771423338, 10.688609123229979 ], [ 2.235628604888916, 0.9998900294303894, 20.699197769165036 ], [ 5.752196788787842, 2.0307812690734863, 20.054895401000977 ], [ 9.001542091369629, 5.468239307403564, 16.492116928100586 ], [ 12.417993545532227, 8.993000984191893, 13.177516937255858 ], [ 5.255007743835449, 12.517763137817381, 9.542675971984863 ], [ 8.738001823425293, 0.987518548965454, 16.74779891967773 ], [ 1.5750164985656738, 4.512280941009521, 13.112957954406738 ], [ 4.9914679527282715, 8.03704261779785, 9.798357963562012 ], [ 8.317522048950195, 11.71229362487793, 17.28257942199707 ], [ 9.334503173828125, 12.517763137817381, 13.747526168823242 ], [ 9.664585113525392, 1.943476915359497, 13.427284240722656 ], [ 2.5015997886657715, 5.468239307403564, 9.792443275451658 ], [ 5.885420322418213, 8.951333045959473, 17.31828117370605 ], [ 5.674814701080323, 1.4654977321624756, 16.74484252929687 ], [ 9.091266632080078, 4.990260124206542, 13.430242538452147 ], [ 1.9282807111740108, 8.51502227783203, 9.795400619506834 ], [ 5.278061866760253, 12.042904853820799, 16.97027015686035 ], [ 12.397690773010256, 12.039784431457518, 13.750483512878418 ], [ 2.148335456848145, 1.4654977321624756, 13.110000610351562 ], [ 4.813560485839844, 5.024970054626464, 19.98145294189453 ], [ 8.906270027160643, 8.542719841003416, 16.99290657043457 ], [ 10.689464569091797, 10.277402877807615, 15.407783508300781 ], [ 3.5264790058135986, 13.802165031433104, 11.772942543029785 ], [ 3.8565614223480225, 3.2278788089752193, 11.452700614929197 ], [ 7.101014614105225, 6.547226428985596, 18.83830451965332 ], [ 7.052958011627197, 13.802165031433104, 15.407784461975096 ], [ 7.38304042816162, 3.2278788089752193, 15.08754253387451 ], [ 10.79949188232422, 6.752641201019286, 11.772942543029785 ], [ 3.1704542636871333, 9.916385650634766, 18.005401611328125 ], [ 0.48473706841468817, 0.6662915945053101, 18.238573074340817 ], [ 3.8465418815612793, 4.076165199279785, 14.990515708923338 ], [ 7.262993335723876, 7.6009273529052725, 11.675915718078613 ], [ 10.809597969055178, 10.846616744995115, 18.380308151245114 ], [ 3.6465260982513428, 9.429117202758789, 15.184568405151365 ], [ 7.0629777908325195, 12.953879356384276, 11.869969367980957 ], [ 7.393060207366944, 2.379592657089233, 11.549726486206053 ], [ 0.9355461001396177, 5.117711544036864, 17.88418579101562 ], [ 8.240103721618654, 3.3027040958404537, 18.484773635864258 ], [ 11.64767837524414, 6.76909303665161, 15.310757637023924 ], [ 4.484692096710205, 10.293855667114256, 11.675915718078613 ], [ 7.90114402770996, 13.818617820739744, 8.361315727233885 ], [ 3.1787130832672115, 3.0676097869873042, 18.519565582275387 ], [ 6.4248270988464355, 6.736188888549805, 15.184568405151365 ], [ 9.841279029846191, 10.260951042175291, 11.869969367980957 ], [ 13.25773048400879, 13.78571319580078, 8.55536937713623 ], [ 10.595383644104004, 13.818617820739744, 11.138345718383787 ], [ 10.925466537475586, 3.244330883026123, 10.818103790283201 ], [ 3.591427803039551, 6.70716905593872, 17.073984146118164 ], [ 7.178932189941407, 10.293855667114256, 14.4529447555542 ], [ 10.494016647338867, 13.821521759033201, 16.168790817260742 ], [ 10.893572807312012, 3.211426734924316, 16.042381286621094 ], [ 3.7305872440338135, 6.736188888549805, 12.40753936767578 ], [ 7.14703893661499, 10.260951042175291, 9.092939376831053 ], [ 8.040721893310547, 7.628077030181884, 20.78399085998535 ], [ 7.913900852203369, 8.650683403015135, 20.761568069458004 ], [ 7.681289196014403, 7.279950618743896, 21.68350219726562 ], [ 9.059501647949219, 7.462451457977294, 20.761791229248047 ] ], "chemical_formula_anonymous": "AB3C24D40", "chemical_formula_descriptive": "Bi24Zr40N1H3", "chemical_formula_reduced": "Bi24H3NZr40", "dimension_types": [ 1, 1, 1 ], "elements": [ "Bi", "H", "N", "Zr" ], "elements_ratios": [ 0.35294117647058826, 0.04411764705882353, 0.014705882352941176, 0.5882352941176471 ], "immutable_id": "oc20-1379424", "lattice_vectors": [ [ 10.579437255859375, 0, 0.32024186849594116 ], [ 3.086369276046753, 14.099048614501953, -2.9943578243255615 ], [ 0, 0, 31.752849578857422 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 68, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "N", "H", "H", "H" ], "system_name": "H3Nstar" } ]
[]
[]
[]
[]
[]
H3Ngas + star -> H3Nstar
[ 2, 1, 1 ]
{ "shift": 0.032, "sites_coords": [ [ 10.26, 8.51, 19.06 ] ], "top": false }