Datasets:
Entalpic
/
LeMat-Cat-OC20

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oc20
H4 N2 + Ta24 Pd54 Rh18 -> Ta24 Pd54 H4 Rh18 N2
null
null
[]
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[]
[]
[]
[]
[ 1, 0, 2 ]
{ "shift": 0.162, "sites_coords": [ [ 3.58, 3.7, 20.75 ] ], "top": false }
[]
[]
oc20
C1 O1 + Al27 Co27 -> Al27 Co27 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 1.44, 0.53, 19.44 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Sc32 Tc16 Pd16 -> Sc32 Tc16 Pd16 H3 C1 N2
null
null
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{ "shift": 0.125, "sites_coords": [ [ 0.96, 2.61, 23.85 ] ], "top": true }
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oc20
H3 C1 N2 + Hf16 Al48 -> Hf16 Al48 H3 C1 N2
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null
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{ "shift": 0.125, "sites_coords": [ [ 2.06, 1.45, 23.02 ] ], "top": true }
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oc20
H4 N2 + V20 Rh60 -> V20 H4 Rh60 N2
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 3.37, 5.18, 28.13 ] ], "top": false }
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oc20
H3 C2 O1 + Ti36 Pd18 -> Ti36 Pd18 H3 C2 O1
null
null
[]
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[]
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{ "shift": 0.25, "sites_coords": [ [ 0.88, 5.42, 18.35 ] ], "top": true }
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oc20
H3 C1 N2 + Ge32 Pt16 -> Ge32 H3 Pt16 C1 N2
null
null
[]
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[]
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[ 1, 1, 2 ]
{ "shift": 0.064, "sites_coords": [ [ 5.5, 4.84, 26.19 ] ], "top": false }
[]
[]
oc20
C1 O1 + Co24 Te24 -> Co24 Te24 C1 O1
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null
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oc20
H4 N2 + Cs16 Sn16 Cl48 -> Cs16 Sn16 H4 N2 Cl48
null
null
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[ 2, 1, -2 ]
{ "shift": 0.094, "sites_coords": [ [ 10.96, 10.08, 24.76 ] ], "top": false }
[]
[]
oc20
H4 C2 + Co24 As24 Se24 -> Co24 As24 H4 Se24 C2
null
null
[]
[]
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[ null ]
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[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.396, "sites_coords": [ [ 8.23, 6.5, 21.68 ], [ 9.67, 6.5, 21.68 ] ], "top": true }
[]
[]
oc20
C1 O1 + Sn12 Rh24 -> Sn12 Rh24 C1 O1
null
null
[]
[]
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[ null ]
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[]
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[ null ]
[]
[]
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[ { "cartesian_site_positions": [ [ 3.227816104888916, 5.320363998413086, 16.58867073059082 ], [ 3.227816104888916, 8.74368953704834, 13.953165054321287 ], [ 3.227816104888916, 1.897038459777832, 12.142027854919432 ], [ 0.8366565108299255, 7.032027244567871, 11.729843139648436 ], [ 0.8366565108299255, 0.1853756606578827, 17.000856399536133 ], [ 0.8366565108299255, 3.6087012290954585, 14.365349769592283 ], [ 4.901129245758057, 8.372939109802246, 9.930511474609373 ], [ 4.901129245758057, 1.5262871980667112, 15.201524734497069 ], [ 4.901129245758057, 4.949613094329834, 12.56601810455322 ], [ 7.292288780212403, 6.66127586364746, 14.789340019226074 ], [ 7.292288780212403, 10.084601402282715, 12.153833389282225 ], [ 7.292288780212403, 3.237950086593628, 10.342696189880371 ], [ 7.58366584777832, 8.297565460205078, 16.91475677490234 ], [ 7.58366584777832, 1.450913667678833, 15.103620529174803 ], [ 7.58366584777832, 4.874239444732666, 12.468113899230957 ], [ 6.315500736236572, 7.56367826461792, 12.42041778564453 ], [ 6.315500736236572, 0.7170267105102539, 10.609280586242676 ], [ 6.315500736236572, 4.140352249145508, 15.055924415588377 ], [ 5.877917289733887, 5.852015495300294, 10.19709587097168 ], [ 5.877917289733887, 9.275341033935547, 14.643739700317383 ], [ 5.877917289733887, 2.428689479827881, 12.832602500915527 ], [ 0.5452794432640076, 5.395737648010255, 16.68657684326172 ], [ 0.5452794432640076, 8.819063186645508, 14.051069259643553 ], [ 0.5452794432640076, 1.9724119901657104, 12.239932060241697 ], [ 3.519193172454834, 7.107400417327881, 11.827747344970701 ], [ 3.519193172454834, 0.2607491612434387, 17.098760604858395 ], [ 3.519193172454834, 3.684074878692627, 14.463253974914549 ], [ 4.609752178192139, 6.585902214050294, 14.691435813903807 ], [ 4.609752178192139, 10.009227752685547, 12.05592918395996 ], [ 4.609752178192139, 3.162576675415039, 17.326942443847656 ], [ 2.251028060913086, 7.841287612915038, 16.32208824157715 ], [ 2.251028060913086, 0.9946361780166625, 14.510950088500977 ], [ 2.251028060913086, 4.417962074279785, 11.875443458557127 ], [ 1.8134446144104006, 6.129624843597411, 14.098765373229979 ], [ 1.8134446144104006, 9.552950859069824, 11.463258743286133 ], [ 1.8134446144104006, 2.706299066543579, 16.734272003173828 ], [ 7.194100856781006, 4.413270950317383, 17.315698623657227 ], [ 6.912659168243409, 4.081287384033203, 18.667354583740234 ] ], "chemical_formula_anonymous": "ABC12D24", "chemical_formula_descriptive": "Sn12 Rh24 C1 O1", "chemical_formula_reduced": "CORh24Sn12", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O", "Rh", "Sn" ], "elements_ratios": [ 0.02631578947368421, 0.02631578947368421, 0.631578947368421, 0.3157894736842105 ], "lattice_vectors": [ [ 8.128945350646973, 0, 0 ], [ 0, 10.269977569580078, -0.8243691325187683 ], [ 0, 0, 28.328601837158203 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 38, "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 }, { "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": [ "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "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", "O" ], "system_name": "C1 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 2, 0 ]
{ "shift": 0.122, "sites_coords": [ [ 7.19, 4.41, 17.32 ] ], "top": false }
[]
[]
oc20
H4 C2 + Al24 Ir8 -> Al24 Ir8 H4 C2
null
null
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 13.700576782226562 ], [ 0, 0, 17.61502838134766 ], [ 4.3185430314203296e-8, 2.493312120437622, 16.276966094970703 ], [ 2.159271478652954, 1.246656060218811, 12.362515449523926 ], [ 2.159271478652954, 1.246656060218811, 15.038639068603516 ], [ 4.3185430314203296e-8, 2.493312120437622, 18.953088760375977 ], [ -2.159271478652954, 3.739968061447143, 13.700576782226562 ], [ -2.159271478652954, 3.739968061447143, 17.61502838134766 ], [ -2.159271478652954, 6.233280181884765, 16.276966094970703 ], [ -4.318543040021417e-8, 4.986624240875244, 12.362515449523926 ], [ -4.318543040021417e-8, 4.986624240875244, 15.038639068603516 ], [ -2.159271478652954, 6.233280181884765, 18.953088760375977 ], [ 4.318542957305908, 0, 13.700576782226562 ], [ 4.318542957305908, 0, 17.61502838134766 ], [ 4.318543434143066, 2.493312120437622, 16.276966094970703 ], [ 6.477814674377441, 1.246656060218811, 12.362515449523926 ], [ 6.477814674377441, 1.246656060218811, 15.038639068603516 ], [ 4.318543434143066, 2.493312120437622, 18.953088760375977 ], [ 2.1592714786529545, 3.739968061447143, 13.700576782226562 ], [ 2.1592714786529545, 3.739968061447143, 17.61502838134766 ], [ 2.159271717071533, 6.233280181884765, 16.276966094970703 ], [ 4.318542957305908, 4.986624240875244, 12.362515449523926 ], [ 4.318542957305908, 4.986624240875244, 15.038639068603516 ], [ 2.159271717071533, 6.233280181884765, 18.953088760375977 ], [ 4.3185430314203296e-8, 2.493312120437622, 13.700576782226562 ], [ 2.159271478652954, 1.246656060218811, 17.61502838134766 ], [ -2.159271478652954, 6.233280181884765, 13.700576782226562 ], [ -4.318543040021417e-8, 4.986624240875244, 17.61502838134766 ], [ 4.318543434143066, 2.493312120437622, 13.700576782226562 ], [ 6.477814674377441, 1.246656060218811, 17.61502838134766 ], [ 2.159271717071533, 6.233280181884765, 13.700576782226562 ], [ 4.318542957305908, 4.986624240875244, 17.61502838134766 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Al24 Ir8", "chemical_formula_reduced": "Al3Ir", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Ir" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 8.637085914611816, 0, 0 ], [ -4.318542957305908, 7.479936122894287, 0 ], [ 0, 0, 31.31560516357422 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ], "system_name": "star" } ]
[ null ]
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[ { "cartesian_site_positions": [ [ 2.1592717170715336, 1.27232825756073, 19.666507720947266 ], [ 2.1592714786529545, 2.617494821548462, 19.14147186279297 ], [ 2.9617481231689458, 1.0352544784545898, 20.333349227905273 ], [ 1.3567951917648315, 1.0352544784545898, 20.333349227905273 ], [ 2.9617481231689453, 3.2436189651489253, 19.47139358520508 ], [ 1.356795072555542, 3.2436189651489253, 19.47139358520508 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 C2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 8.637085914611816, 0, 0 ], [ -4.318542957305908, 7.479936122894287, 0 ], [ 0, 0, 31.31560516357422 ] ], "nelements": 2, "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 } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
[ null ]
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oc20
H3 C2 O1 + Y6 Cr36 Ge36 -> Y6 Cr36 Ge36 H3 C2 O1
null
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[]
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[ 2, 1, 1 ]
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[]
[]
oc20
H4 N2 + Sr18 Sc18 N30 -> Sr18 Sc18 H4 N32
null
null
[]
[]
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2.647351980209351, 14.499177932739258 ], [ 7.4434943199157715, 7.011699676513672, 16.761552810668945 ], [ 11.35707950592041, 11.376047134399414, 19.023927688598633 ], [ 6.1751627922058105, 11.067091941833498, 22.63424301147461 ], [ 7.5309486389160165, 10.693226814270021, 22.83037757873535 ], [ 6.136435031890869, 11.97047519683838, 22.1622257232666 ], [ 5.7071123123168945, 11.135296821594238, 23.537944793701172 ], [ 7.76956844329834, 9.986435890197754, 23.526012420654297 ], [ 8.266202926635742, 11.13146495819092, 22.27562713623047 ] ], "chemical_formula_anonymous": "A2B9C9D16", "chemical_formula_descriptive": "Sr18 Sc18 H4 N32", "chemical_formula_reduced": "H2N16Sc9Sr9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "Sc", "Sr" ], "elements_ratios": [ 0.05555555555555555, 0.4444444444444444, 0.25, 0.25 ], "lattice_vectors": [ [ 9.194018363952637, 0, -1.635878562927246 ], [ 2.546738624572754, 13.093042373657227, -1.666792392730713 ], [ 0, 0, 40.35918426513672 ] ], "nelements": 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[ null ]
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[ 1, -1, -2 ]
{ "shift": 0.067, "sites_coords": [ [ 6.18, 11.07, 22.63 ] ], "top": true }
[]
[]
oc20
H4 N2 + Co8 Ni8 Te32 -> Co8 Ni8 Te32 H4 N2
null
null
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[ 1, 2, 0 ]
{ "shift": 0.06, "sites_coords": [ [ 4.94, 4.74, 19 ] ], "top": true }
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oc20
H3 C1 N2 + Cs32 Te16 -> Cs32 Te16 H3 C1 N2
null
null
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[ 1, 1, 2 ]
{ "shift": 0.015, "sites_coords": [ [ 9.58, 8.24, 35.28 ] ], "top": true }
[]
[]
oc20
H4 C2 + V40 Ru40 -> V40 Ru40 H4 C2
null
null
[]
[]
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[ 2, 2, 1 ]
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[]
[]
oc20
N2 O3 + Nb24 P48 -> Nb24 P48 N2 O3
null
null
[]
[]
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oc20
H4 C2 + Al12 Ge12 Ru24 -> Al12 Ge12 Ru24 H4 C2
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 4.549106121063232, 2.7096698284149174, 22.09362030029297 ], [ 5.454374313354492, 3.51245927810669, 21.305486679077152 ], [ 5.009555339813232, 2.0454320907592773, 22.794778823852543 ], [ 3.9446864128112797, 3.2462351322174072, 22.794778823852543 ], [ 6.4957380294799805, 3.3633744716644287, 21.50089836120606 ], [ 5.430869102478028, 4.564177513122559, 21.50089836120606 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 C2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 8.560205459594727, 0, 0 ], [ 4.280102729797363, 7.413354873657227, 0 ], [ 0, 0, 31.45220184326172 ] ], "nelements": 2, "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 } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
[ null ]
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[ null ]
[]
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[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 4.55, 2.71, 22.09 ], [ 5.45, 3.51, 21.31 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Co64 Ge32 -> Co64 Ge32 H3 C1 N2
null
null
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.199, "sites_coords": [ [ 1.07, 5.44, 25.54 ] ], "top": false }
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oc20
H3 C2 O1 + Hf48 Al48 Cu48 -> Hf48 Al48 Cu48 H3 C2 O1
null
null
[]
[]
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[]
[]
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[]
oc20
H3 C2 O1 + Ca8 Ni40 H4 -> Ca8 Ni40 H7 C2 O1
null
null
[]
[]
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[]
[]
oc20
C1 O1 + Hf20 In50 -> Hf20 In50 C1 O1
null
null
[]
[]
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{ "shift": 0.075, "sites_coords": [ [ 3.71, 5.28, 24.73 ] ], "top": false }
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oc20
H4 N2 + Si64 Os32 -> Si64 Os32 H4 N2
null
null
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[ 0, 1, 2 ]
{ "shift": 0.098, "sites_coords": [ [ 3.73, 9.63, 26.51 ] ], "top": false }
[]
[]
oc20
H4 C2 + K24 Se24 -> K24 H4 Se24 C2
null
null
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[ 2, -1, 2 ]
{ "shift": 0.169, "sites_coords": [ [ 6.18, 7.26, 25.14 ], [ 7.2, 6.55, 24.4 ] ], "top": true }
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oc20
H3 C2 O1 + Hf27 Ir27 -> Hf27 Ir27 H3 C2 O1
null
null
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"lattice_vectors": [ [ 9.875089645385742, 0, 0 ], [ 0, 9.875089645385742, 0 ], [ 0, 0, 32.91696548461914 ] ], "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": [ "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": [ "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 } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", 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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 0.69, 5.68, 21.64 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Zr48 -> Zr48 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 4.675881862640381, 4.1829681396484375, 24.169458389282227 ], [ 4.675881862640381, 5.499326705932617, 24.929458618164062 ], [ 4.675881862640381, 2.1131672859191895, 25.36445808410645 ], [ 4.675881862640381, 5.499326705932617, 25.99945831298828 ], [ 4.675881862640381, 6.425973892211914, 24.394458770751953 ], [ 4.675881862640381, 2.9532120227813716, 24.879459381103516 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "H3 C2 O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "lattice_vectors": [ [ 12.469018936157227, 0, 0 ], [ 0, 8.365936279296875, 0 ], [ 0, 0, 33.18044662475586 ] ], "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": "H3 C2 O1gas" } ]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.041, "sites_coords": [ [ 4.68, 4.18, 24.17 ] ], "top": true }
[]
[]
oc20
N2 O3 + Mo6 Cl36 -> Mo6 N2 Cl36 O3
null
null
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oc20
H4 C2 + Sr8 P24 Rh28 -> Sr8 P24 H4 Rh28 C2
null
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[ null ]
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[ 1, 1, 1 ]
{ "shift": 0.971, "sites_coords": [ [ -0.04, 7.13, 26.3 ], [ -0.7, 6.22, 25.39 ] ], "top": false }
[]
[]
oc20
C1 O1 + Ti24 Tc12 Os12 -> Ti24 Tc12 Os12 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.1964073181152344, 1.2680963277816772, 22.39122581481934 ], [ 2.1964073181152344, 1.2680963277816772, 23.81122589111328 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 8.785629272460938, 0, 0 ], [ 4.392814636230469, 7.608577728271484, 0 ], [ 0, 0, 32.280460357666016 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "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", "O" ], "system_name": "C1 O1gas" } ]
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[ null ]
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[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 2.2, 1.27, 22.39 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Ca24 Rh48 -> Ca24 H3 Rh48 C1 N2
null
null
[]
[]
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oc20
H3 C1 N2 + K16 Ag32 -> K16 Ag32 H3 C1 N2
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{ "shift": 0.031, "sites_coords": [ [ 6.06, 0.64, 23.42 ] ], "top": false }
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oc20
C1 O1 + Co72 N24 -> Co72 C1 N24 O1
null
null
[]
[]
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{ "shift": 0.028, "sites_coords": [ [ -0.99, 3.54, 21.87 ] ], "top": false }
[]
[]
oc20
C1 O1 + Co32 Te64 -> Co32 Te64 C1 O1
null
null
[]
[]
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oc20
H3 C2 O1 + Ca16 Te16 -> Ca16 Te16 H3 C2 O1
null
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[ 2, 1, 1 ]
{ "shift": 0.063, "sites_coords": [ [ 2.36, 5.23, 22.55 ] ], "top": true }
[]
[]
oc20
H4 N2 + Cr36 Si72 -> Cr36 Si72 H4 N2
null
null
[]
[]
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1.9027945995330813, 22.18657112121582 ], [ 4.6006131172180185, 0.6946641206741334, 22.32890701293945 ], [ 5.372086524963379, 2.2524898052215576, 22.643878936767578 ] ], "chemical_formula_anonymous": "AB2C18D36", "chemical_formula_descriptive": "Cr36 Si72 H4 N2", "chemical_formula_reduced": "Cr18H2NSi36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "N", "Si" ], "elements_ratios": [ 0.3157894736842105, 0.03508771929824561, 0.017543859649122806, 0.631578947368421 ], "lattice_vectors": [ [ 11.49865436553955, 0, 2.2129170894622803 ], [ 7.665769577026367, 12.785468101501465, -4.4258341789245605 ], [ 0, 0, 35.406673431396484 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 114, "species": [ { "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": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "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", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "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", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "N", "N", "H", "H", "H", "H" ], "system_name": "H4 N2star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.083, "sites_coords": [ [ 3.41, 2.38, 21.85 ] ], "top": true }
[]
[]
oc20
C1 O1 + Al24 Fe12 Co12 -> Al24 Fe12 Co12 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.7397027015686035, 3.16265082359314, 24.478981018066403 ], [ 6.329783916473389, 3.3993175029754643, 25.81777000427246 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 8.145050048828125, 0, 0 ], [ 4.0725250244140625, 7.0538201332092285, 0 ], [ 0, 0, 39.90243148803711 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "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", "O" ], "system_name": "C1 O1gas" } ]
[ null ]
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[]
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[ { "cartesian_site_positions": [ [ 4.0725250244140625, 2.3512732982635502, 18.37423324584961 ], [ 2.0362625122070312, 1.1756367683410647, 21.69943618774414 ], [ 0, 0, 15.049030303955076 ], [ 2.0362625122070312, 1.1756367683410647, 16.711631774902344 ], [ 0, 0, 20.03683471679688 ], [ 4.0725250244140625, 2.3512732982635502, 23.362037658691406 ], [ 6.108787536621094, 5.878183364868164, 18.37423324584961 ], [ 4.0725250244140625, 4.7025465965271005, 21.69943618774414 ], [ 2.0362625122070312, 3.5269100666046143, 15.049030303955076 ], [ 4.0725250244140625, 4.7025465965271005, 16.711631774902344 ], [ 2.0362625122070312, 3.5269100666046143, 20.03683471679688 ], [ 6.108787536621094, 5.878183364868164, 23.362037658691406 ], [ 8.145050048828125, 2.3512732982635502, 18.37423324584961 ], [ 6.108787536621094, 1.1756367683410647, 21.69943618774414 ], [ 4.0725250244140625, 0, 15.049030303955076 ], [ 6.108787536621094, 1.1756367683410647, 16.711631774902344 ], [ 4.0725250244140625, 0, 20.03683471679688 ], [ 8.145050048828125, 2.3512732982635502, 23.362037658691406 ], [ 10.181312561035156, 5.878183364868164, 18.37423324584961 ], [ 8.145050048828125, 4.7025465965271005, 21.69943618774414 ], [ 6.108787536621094, 3.5269100666046143, 15.049030303955076 ], [ 8.145050048828125, 4.7025465965271005, 16.711631774902344 ], [ 6.108787536621094, 3.5269100666046143, 20.03683471679688 ], [ 10.181312561035156, 5.878183364868164, 23.362037658691406 ], [ 4.0725250244140625, 2.3512732982635502, 20.868135452270504 ], [ 2.0362625122070312, 1.1756367683410647, 24.19333839416504 ], [ 0, 0, 17.542932510375977 ], [ 6.108787536621094, 5.878183364868164, 20.868135452270504 ], [ 4.0725250244140625, 4.7025465965271005, 24.19333839416504 ], [ 2.0362625122070312, 3.5269100666046143, 17.542932510375977 ], [ 8.145050048828125, 2.3512732982635502, 20.868135452270504 ], [ 6.108787536621094, 1.1756367683410647, 24.19333839416504 ], [ 4.0725250244140625, 0, 17.542932510375977 ], [ 10.181312561035156, 5.878183364868164, 20.868135452270504 ], [ 8.145050048828125, 4.7025465965271005, 24.19333839416504 ], [ 6.108787536621094, 3.5269100666046143, 17.542932510375977 ], [ 0, 0, 22.530736923217773 ], [ 4.0725250244140625, 2.3512732982635502, 15.880331039428711 ], [ 2.0362625122070312, 1.1756367683410647, 19.205533981323242 ], [ 2.0362625122070312, 3.5269100666046143, 22.530736923217773 ], [ 6.108787536621094, 5.878183364868164, 15.880331039428711 ], [ 4.0725250244140625, 4.7025465965271005, 19.205533981323242 ], [ 4.0725250244140625, 0, 22.530736923217773 ], [ 8.145050048828125, 2.3512732982635502, 15.880331039428711 ], [ 6.108787536621094, 1.1756367683410647, 19.205533981323242 ], [ 6.108787536621094, 3.5269100666046143, 22.530736923217773 ], [ 10.181312561035156, 5.878183364868164, 15.880331039428711 ], [ 8.145050048828125, 4.7025465965271005, 19.205533981323242 ], [ 6.7397027015686035, 3.16265082359314, 24.478981018066403 ], [ 6.329783916473389, 3.3993175029754643, 25.81777000427246 ] ], "chemical_formula_anonymous": "ABC12D12E24", "chemical_formula_descriptive": "Al24 Fe12 Co12 C1 O1", "chemical_formula_reduced": "Al24CCo12Fe12O", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "C", "Co", "Fe", "O" ], "elements_ratios": [ 0.48, 0.02, 0.24, 0.24, 0.02 ], "lattice_vectors": [ [ 8.145050048828125, 0, 0 ], [ 4.0725250244140625, 7.0538201332092285, 0 ], [ 0, 0, 39.90243148803711 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 50, "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": [ "Co" ], "concentration": [ 1 ], "mass": null, "name": "Co", "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": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "C", "O" ], "system_name": "C1 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 6.74, 3.16, 24.48 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Zr24 Ga24 -> Zr24 Ga24 H3 C2 O1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 9.32, 6.8, 21.77 ] ], "top": true }
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oc20
H3 C2 O1 + Ti48 Al96 -> Ti48 Al96 H3 C2 O1
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0.086, "sites_coords": [ [ 1.32, 15.66, 15.51 ] ], "top": false }
[]
[]
oc20
H4 N2 + Sc36 Fe24 Si36 -> Sc36 Fe24 Si36 H4 N2
null
null
[]
[]
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[ 0, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 1.31, 11.8, 25.53 ] ], "top": false }
[]
[]
oc20
N2 O3 + Y32 Cu64 -> Y32 Cu64 N2 O3
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 5.1, 10.22, 17.15 ] ], "top": true }
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oc20
H4 N2 + Mo27 Pd27 -> Mo27 Pd27 H4 N2
null
null
[]
[]
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oc20
N2 O3 + Sr16 Cd48 -> Sr16 Cd48 N2 O3
null
null
[]
[]
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oc20
H3 C2 O1 + Y24 Ga48 -> Y24 Ga48 H3 C2 O1
null
null
[]
[]
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oc20
H3 C1 N2 + In16 S24 -> In16 H3 C1 S24 N2
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oc20
H4 N2 + Zr24 In8 -> Zr24 In8 H4 N2
null
null
[]
[]
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[]
[]
[]
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.26, 2.26, 21.64 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Na32 Au16 -> Na32 H3 Au16 C1 N2
null
null
[]
[]
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oc20
H4 N2 + Ca24 Ag48 -> Ca24 Ag48 H4 N2
null
null
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[ 1, 0, 2 ]
{ "shift": 0, "sites_coords": [ [ 5.58, 6.19, 24.08 ] ], "top": true }
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oc20
H3 C2 O1 + Na16 Ga16 Cl64 -> Na16 Ga16 H3 C2 Cl64 O1
null
null
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[ 0, 1, 1 ]
{ "shift": 0.375, "sites_coords": [ [ 5.62, 6.38, 27.81 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Te36 Mo36 Se36 -> Te36 Mo36 H3 Se36 C2 O1
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 5.44, 19.8, 29.28 ] ], "top": false }
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[]
oc20
N2 O3 + V36 Si30 -> V36 Si30 N2 O3
null
null
[]
[]
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{ "shift": 0.115, "sites_coords": [ [ 1.58, 4.15, 22.25 ] ], "top": false }
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oc20
H4 C2 + Na32 Co16 S32 -> Na32 Co16 H4 C2 S32
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.114, "sites_coords": [ [ 10.84, 12, 20.14 ], [ 11.95, 12.8, 20.58 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Hf30 Cu40 Ge20 -> Hf30 Cu40 Ge20 H3 C1 N2
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.167, "sites_coords": [ [ 8.29, 3.52, 20.11 ] ], "top": true }
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oc20
H4 C2 + Sc48 Ru24 Rh24 -> Sc48 Ru24 H4 Rh24 C2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ -0.02, 6.15, 22.33 ], [ 0.71, 7.1, 21.52 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Fe24 Ni12 Se48 -> Fe24 Ni12 H3 Se48 C2 O1
null
null
[]
[]
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{ "shift": 0.688, "sites_coords": [ [ 11.32, 6.67, 19.65 ] ], "top": false }
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oc20
C1 O1 + Zn64 Pd32 -> Zn64 Pd32 C1 O1
null
null
[]
[]
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oc20
H3 C1 N2 + Ca48 Tl16 -> Ca48 Tl16 H3 C1 N2
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null
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[]
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[]
[]
oc20
H3 C2 O1 + Hf18 Sn36 -> Hf18 Sn36 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.196, "sites_coords": [ [ 4.17, 8.05, 20.91 ] ], "top": false }
[]
[]
oc20
H4 C2 + Na32 Co16 S32 -> Na32 Co16 H4 C2 S32
null
null
[]
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{ "shift": 0.197, "sites_coords": [ [ 8.08, 7.77, 24.66 ], [ 6.68, 7.89, 24.33 ] ], "top": true }
[]
[]
oc20
H4 N2 + Cr40 Te64 -> Cr40 Te64 H4 N2
null
null
[]
[]
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[]
[]
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[ 2, 1, 1 ]
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[]
[]
oc20
H4 N2 + Te32 Pt16 -> Te32 H4 Pt16 N2
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.032, "sites_coords": [ [ 1.57, 2.59, 17.07 ] ], "top": false }
[]
[]
oc20
C1 O1 + Cs36 As12 Se48 -> Cs36 As12 Se48 C1 O1
null
null
[]
[]
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[ 0, 1, 2 ]
{ "shift": 0, "sites_coords": [ [ 3.26, 6.39, 30.27 ] ], "top": true }
[]
[]
oc20
H4 C2 + Zn36 S36 -> Zn36 H4 C2 S36
null
null
[]
[]
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{ "shift": 0.24, "sites_coords": [ [ 6.01, 1.65, 19.18 ], [ 7.05, 1.1, 20.01 ] ], "top": true }
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oc20
H3 C2 O1 + Rb54 -> Rb54 H3 C2 O1
null
null
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[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.019, "sites_coords": [ [ 7.78, 2.52, 20.57 ] ], "top": true }
[]
[]
oc20
H4 C2 + Y16 Ga16 Ir16 -> Y16 Ga16 Ir16 H4 C2
null
null
[]
[]
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[ null ]
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[]
[ { "cartesian_site_positions": [ [ 10.18271255493164, 2.7886898517608643, 17.394468307495117 ], [ 10.040403366088867, 1.620762586593628, 16.557313919067383 ], [ 9.349274635314941, 3.0086972713470455, 18.02836799621582 ], [ 10.921998977661133, 2.719238996505737, 18.164846420288086 ], [ 9.115645408630371, 1.0913068056106565, 16.654006958007812 ], [ 10.688369750976562, 0.8018486499786376, 16.790483474731445 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 C2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 13.742108345031738, 0, -4.432328224182129 ], [ 0, 7.747995376586914, -4.432328224182129 ], [ 0, 0, 35.45862579345703 ] ], "nelements": 2, "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 } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
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3.087319135665893, 16.25187110900879 ], [ 10.18271255493164, 2.7886898517608643, 17.394468307495117 ], [ 10.040403366088867, 1.620762586593628, 16.557313919067383 ], [ 9.349274635314941, 3.0086972713470455, 18.02836799621582 ], [ 10.921998977661133, 2.719238996505737, 18.164846420288086 ], [ 9.115645408630371, 1.0913068056106565, 16.654006958007812 ], [ 10.688369750976562, 0.8018486499786376, 16.790483474731445 ] ], "chemical_formula_anonymous": "AB2C8D8E8", "chemical_formula_descriptive": "Y16 Ga16 Ir16 H4 C2", "chemical_formula_reduced": "CGa8H2Ir8Y8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Ga", "H", "Ir", "Y" ], "elements_ratios": [ 0.037037037037037035, 0.2962962962962963, 0.07407407407407407, 0.2962962962962963, 0.2962962962962963 ], "lattice_vectors": [ [ 13.742108345031738, 0, -4.432328224182129 ], [ 0, 7.747995376586914, -4.432328224182129 ], [ 0, 0, 35.45862579345703 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 54, "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": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "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", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.071, "sites_coords": [ [ 10.18, 2.79, 17.39 ], [ 10.04, 1.62, 16.56 ] ], "top": true }
[]
[]
oc20
C1 O1 + Sc24 Si36 Ir42 -> Sc24 Si36 Ir42 C1 O1
null
null
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[ 2, 1, 0 ]
{ "shift": 0.053, "sites_coords": [ [ 5.5, 4.91, 23.73 ] ], "top": true }
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oc20
N2 O3 + Te48 Ir24 -> Te48 Ir24 N2 O3
null
null
[]
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{ "shift": 0.083, "sites_coords": [ [ 2.04, 4.63, 29.81 ] ], "top": true }
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oc20
H3 C2 O1 + Zr36 Al12 N12 -> Zr36 Al12 H3 C2 N12 O1
null
null
[]
[]
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oc20
H3 C1 N2 + Al36 Co18 Ni18 -> Al36 Co18 Ni18 H3 C1 N2
null
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[ 2, 0, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 4.33, 10.21, 18.41 ] ], "top": true }
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oc20
H4 N2 + Nb30 Ir42 -> Nb30 Ir42 H4 N2
null
null
[]
[]
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oc20
H3 C2 O1 + Re48 Mo10 -> Re48 Mo10 H3 C2 O1
null
null
[]
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{ "shift": 0.021, "sites_coords": [ [ 2.92, 1.93, 24.35 ] ], "top": false }
[]
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oc20
H3 C2 O1 + P36 Ir72 -> P36 Ir72 H3 C2 O1
null
null
[]
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{ "shift": 0.125, "sites_coords": [ [ 7.93, 7.93, 22.59 ] ], "top": true }
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oc20
H3 C2 O1 + Tc96 -> Tc96 H3 C2 O1
null
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 2.74, 2.53, 26.63 ] ], "top": true }
[]
[]
oc20
H4 C2 + Ta18 S36 -> Ta18 H4 C2 S36
null
null
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[ 2, 1, 2 ]
{ "shift": 0.038, "sites_coords": [ [ 3.11, 1.96, 24.07 ], [ 4.14, 2.77, 23.48 ] ], "top": false }
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oc20
H4 N2 + Ti32 Cr16 Ge40 -> Ti32 Cr16 Ge40 H4 N2
null
null
[]
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{ "shift": 0.146, "sites_coords": [ [ 0.92, 7.38, 23.94 ] ], "top": false }
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oc20
N2 O3 + Zr32 Bi64 -> Zr32 Bi64 N2 O3
null
null
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[ 2, 1, 2 ]
{ "shift": 0.211, "sites_coords": [ [ 6.23, 9.48, 17.21 ] ], "top": false }
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oc20
N2 O3 + Ge36 Mo60 -> Ge36 Mo60 N2 O3
null
null
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[]
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[ 2, 1, 1 ]
{ "shift": 0.105, "sites_coords": [ [ 4.88, 3.88, 25.36 ] ], "top": true }
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oc20
H3 C2 O1 + Al144 Tc12 -> Al144 Tc12 H3 C2 O1
null
null
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 0 ]
{ "shift": 0.054, "sites_coords": [ [ 11.36, 4.11, 22.87 ] ], "top": true }
[]
[]
oc20
H4 C2 + V48 Ir48 -> V48 Ir48 H4 C2
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 1.07, 7.27, 18.49 ], [ 1.94, 6.34, 17.82 ] ], "top": false }
[]
[]
oc20
H4 C2 + Hf24 Mn24 P24 -> Hf24 Mn24 P24 H4 C2
null
null
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{ "shift": 0, "sites_coords": [ [ 1.72, 0.96, 23.98 ], [ 2.9, 1.01, 23.14 ] ], "top": true }
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oc20
N2 O3 + Hf36 P36 -> Hf36 P36 N2 O3
null
null
[]
[]
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[]
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[]
[]
oc20
H3 C2 O1 + Al54 Tc18 -> Al54 Tc18 H3 C2 O1
null
null
[]
[]
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[]
[]
oc20
C1 O1 + Bi48 Se96 -> Bi48 Se96 C1 O1
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[ 1, 0, 2 ]
{ "shift": 0, "sites_coords": [ [ 2.04, 25.03, 13.42 ] ], "top": true }
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oc20
H3 C2 O1 + Mo48 Pd32 N16 -> Mo48 Pd32 H3 C2 N16 O1
null
null
[]
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{ "shift": 0.28, "sites_coords": [ [ 6.03, 3.65, 22.88 ] ], "top": true }
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[]
oc20
H4 C2 + Re24 N24 -> Re24 H4 C2 N24
null
null
[]
[]
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[ 1, 0, 0 ]
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[]
oc20
N2 O3 + Ti16 Au48 -> Ti16 Au48 N2 O3
null
null
[]
[]
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[ null ]
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[ null ]
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[ 2, 0, 1 ]
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[]
[]
oc20
H3 C2 O1 + Y6 Cr36 Ge36 -> Y6 Cr36 Ge36 H3 C2 O1
null
null
[]
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[ 2, 1, 1 ]
{ "shift": 0.028, "sites_coords": [ [ 5, 2.38, 23.46 ] ], "top": true }
[]
[]
oc20
H4 N2 + Y32 Al8 Ge64 -> Y32 Al8 Ge64 H4 N2
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.138, "sites_coords": [ [ 1.36, 16.36, 17.26 ] ], "top": true }
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oc20
H4 C2 + Sr16 Cu64 Sn32 -> Sr16 Cu64 Sn32 H4 C2
null
null
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{ "shift": 0.047, "sites_coords": [ [ 8.59, 4.56, 23.98 ], [ 9.76, 5.2, 23.42 ] ], "top": true }
[]
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oc20
H3 C1 N2 + Na16 Re24 Se48 -> Na16 Re24 H3 Se48 C1 N2
null
null
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{ "shift": 0.151, "sites_coords": [ [ 2.76, 3.39, 32.88 ] ], "top": true }
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oc20
H3 C1 N2 + Si24 Rh48 -> Si24 H3 Rh48 C1 N2
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null
[]
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{ "shift": 0.017, "sites_coords": [ [ 4.84, 4.33, 28.32 ] ], "top": false }
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oc20
H4 C2 + P12 Pd72 -> P12 Pd72 H4 C2
null
null
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"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", "Pd", "Pd", "Pd", "Pd", "Pd", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 1, 2 ]
{ "shift": 0, "sites_coords": [ [ 5, 4.84, 22.14 ], [ 3.7, 5.46, 22.18 ] ], "top": true }
[]
[]
oc20
H4 N2 + Y48 H144 -> Y48 H148 N2
null
null
[]
[]
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[]
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[]
[]
oc20
H3 C1 N2 + Ti24 Ir24 -> Ti24 Ir24 H3 C1 N2
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 8.38, 5.39, 21.48 ] ], "top": true }
[]
[]
oc20
C1 O1 + Tc54 N18 -> Tc54 C1 N18 O1
null
null
[]
[]
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oc20
H4 N2 + Ca24 Ru16 N32 -> Ca24 Ru16 H4 N34
null
null
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oc20
H4 N2 + Sb40 -> Sb40 H4 N2
null
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[ 2, 2, 1 ]
{ "shift": 0.1, "sites_coords": [ [ 2.22, 3.27, 23.22 ] ], "top": true }
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oc20
N2 O3 + Ag64 S32 -> Ag64 S32 N2 O3
null
null
[]
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[]
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[ 2, 1, 0 ]
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[]
[]
oc20
N2 O3 + Ta16 Sn16 Ru32 -> Ta16 Sn16 Ru32 N2 O3
null
null
[]
[]
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[]
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[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 3.55, 3.55, 24.74 ] ], "top": true }
[]
[]
oc20
N2 O3 + Al16 Pt48 -> Al16 Pt48 N2 O3
null
null
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