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Entalpic
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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_ood_both_data
-1.500569
[]
[]
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[ -17.963 ]
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"O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.434, "sites_coords": [ [ 1.99, 13.51, 13.83 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.846116
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 4.93, 3.92, 21.44 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-3.857915
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 0, 1, 1 ]
{ "shift": 0.134, "sites_coords": [ [ 8.43, 4.75, 21.15 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.805573
[]
[]
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[ -626.79476766 ]
[]
[]
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[ -25.968 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 2, 1, 0 ]
{ "shift": 0.025, "sites_coords": [ [ 4.12, 9.42, 23.62 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.845025
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.303, "sites_coords": [ [ 7.82, 8.21, 28.76 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-2.361652
[]
[]
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30.338232040405273 ], [ -4.937768936157226, 2.141547679901123, 31.635076522827152 ] ], "chemical_formula_anonymous": "A2B2C3D24E48", "chemical_formula_descriptive": "V24As48C2H3O2", "chemical_formula_reduced": "As48C2H3O2V24", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "H", "O", "V" ], "elements_ratios": [ 0.6075949367088608, 0.02531645569620253, 0.0379746835443038, 0.02531645569620253, 0.3037974683544304 ], "immutable_id": "oc20-1928574", "lattice_vectors": [ [ 18.314790725708008, 0, -3.3071513175964355 ], [ -22.06365203857422, 6.545030117034912, 0 ], [ 0, 0, 36.378665924072266 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 79, "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": [ "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": [ "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", "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", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2star" } ]
[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 1, 2, 2 ]
{ "shift": 0.1, "sites_coords": [ [ -4.35, 3.55, 30.17 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.546287
[]
[]
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[ -281.84531524 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.218052864074707, 1.8678529262542722, 18.372837066650387 ], [ 8.345791816711426, 1.4655267000198362, 19.356054306030273 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 11.274234771728516, 0, -0.7330325245857239 ], [ -3.7033092975616455, 13.316107749938965, 1.0867036581039429 ], [ 0, 0, 29.022293090820312 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ -1.142077088356018, 5.96990442276001, 12.329397201538086 ], [ 0.8561135530471803, 6.386032581329345, 14.039806365966797 ], [ 0.9478806257247925, 0.1441071778535843, 15.451208114624022 ], [ 2.860227108001709, 0.6705520153045653, 16.92233657836914 ], [ -2.9937317371368404, 12.627958297729492, 12.872749328613281 ], [ -0.995541155338287, 13.044086456298826, 14.583158493041992 ], [ -0.9037740826606746, 6.802160739898681, 15.994560241699219 ], [ 1.0748969316482546, 7.310948848724364, 17.48306846618652 ], [ 2.6160011291503906, 5.96990442276001, 12.08505344390869 ], [ 4.61419153213501, 6.386032581329345, 13.7954626083374 ], [ 4.705958843231201, 0.1441071778535843, 15.206864356994629 ], [ 6.282311916351318, 0.38735544681549067, 17.129295349121094 ], [ 0.764346480369568, 12.627958297729492, 12.628405570983885 ], [ 2.762537002563477, 13.044086456298826, 14.338814735412598 ], [ 2.854304075241089, 6.802160739898681, 15.750215530395508 ], [ 4.842891216278076, 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"chemical_formula_descriptive": "Co24K12S24C1H1", "chemical_formula_reduced": "CCo24HK12S24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Co", "H", "K", "S" ], "elements_ratios": [ 0.016129032258064516, 0.3870967741935484, 0.016129032258064516, 0.1935483870967742, 0.3870967741935484 ], "immutable_id": "oc20-2561533", "lattice_vectors": [ [ 11.274234771728516, 0, -0.7330325245857239 ], [ -3.7033092975616455, 13.316107749938965, 1.0867036581039429 ], [ 0, 0, 29.022293090820312 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 62, "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": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "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", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "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", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 8.22, 1.87, 18.37 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-3.97904
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[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 1, 0, 1 ]
{ "shift": 0.5, "sites_coords": [ [ 3.5, 2.05, 21.13 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
3.723228
[]
[]
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 2, 0, -1 ]
{ "shift": 0.188, "sites_coords": [ [ 4.38, 5.84, 19.86 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.428259
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, -1, 2 ]
{ "shift": 0.062, "sites_coords": [ [ 7.95, 3.66, 18.53 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.190354
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[ -667.01180864 ]
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[ -10.759 ]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 0, 1 ]
{ "shift": 0.22, "sites_coords": [ [ 5.99, 2.48, 19.42 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.799527
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21.342571258544922 ] ], "chemical_formula_anonymous": "ABCD16E16F32", "chemical_formula_descriptive": "Ir16Rh16Ti32C1H1O1", "chemical_formula_reduced": "CHIr16ORh16Ti32", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Ir", "O", "Rh", "Ti" ], "elements_ratios": [ 0.014925373134328358, 0.014925373134328358, 0.23880597014925373, 0.014925373134328358, 0.23880597014925373, 0.47761194029850745 ], "immutable_id": "oc20-2573712", "lattice_vectors": [ [ 8.839462280273438, 0, 0 ], [ 0, 10.826086044311523, 0 ], [ 0, 0, 30.62079620361328 ] ], "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": [ "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "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", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
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CHOgas + star -> CHOstar
[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 4.42, 3.04, 20.29 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.470712
[]
[]
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[ -283.68733158 ]
[]
[]
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[ -15.036999999999999 ]
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[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.8181118965148935, 2.4440360069274902, 13.035727500915527 ], [ 7.498375892639161, 7.090612411499023, 14.640409469604494 ], [ 5.842136859893799, 4.231180667877198, 16.245092391967773 ], [ 8.450212478637695, 3.970774412155152, 14.26821517944336 ], [ 6.793973922729492, 1.1113426685333252, 15.872897148132324 ], [ 10.106451988220215, 6.830205917358399, 12.663533210754395 ], [ 4.1858978271484375, 1.3717490434646606, 17.849773406982422 ], [ 5.843204498291016, 6.046648502349854, 19.428709030151367 ], [ 4.292276859283447, 3.284473180770874, 21.10759544372559 ], [ 6.807349681854249, 2.8813850879669194, 19.07996940612793 ], [ 5.221390247344971, 0.0469927154481411, 20.5655460357666 ], [ 8.474237442016602, 5.7579193115234375, 17.47757911682129 ], [ 8.340149879455566, 1.322962760925293, 13.641120910644531 ], [ 10.020413398742676, 5.969539165496826, 15.245802879333496 ], [ 8.364173889160156, 3.110107660293579, 16.85048484802246 ], [ 5.928175449371338, 5.0918474197387695, 13.662821769714355 ], [ 4.271936416625977, 2.2324159145355225, 15.267503738403322 ], [ 5.952199935913087, 6.878992557525635, 16.8721866607666 ], [ 6.707934856414795, 0.25067582726478577, 18.455167770385742 ], [ 8.25014400482178, 4.915456771850586, 20.173547744750977 ], [ 6.759560585021973, 1.9754914045333862, 21.685407638549805 ], [ 4.295960903167725, 4.019560813903809, 18.47686767578125 ], [ 2.6832277774810795, 1.1654338836669922, 20.24179458618164 ], [ 4.392396450042725, 5.907830715179443, 21.70208740234375 ], [ 2.693622350692749, 3.832905769348144, 16.490440368652344 ], [ 2.669597625732422, 2.0457611083984375, 13.28107738494873 ], [ 4.3498616218566895, 6.692337512969971, 14.885759353637695 ], [ 3.509729623794555, 4.369049549102783, 14.083417892456055 ], [ 1.853490471839905, 1.5096176862716675, 15.688100814819338 ], [ 3.533754348754883, 6.15619421005249, 17.292781829833984 ], [ 9.145996093750002, 2.813327789306641, 21.08951759338379 ], [ 1.0373833179473877, 0.9734742045402527, 18.095123291015625 ], [ 2.7176470756530766, 5.62005090713501, 19.699806213378906 ], [ 1.8775151968002322, 3.2967624664306645, 18.897464752197266 ], [ 0.18129979074001315, 0.39993828535079956, 20.509778976440433 ], [ 10.164068222045898, 5.1882243156433105, 21.7241268157959 ], [ 5.746939182281494, 2.9588916301727295, 22.924724578857422 ], [ 6.15862512588501, 3.83540153503418, 23.271696090698246 ], [ 5.417667388916016, 2.41772723197937, 23.73359870910645 ] ], "chemical_formula_anonymous": "AB2C12D12E12", "chemical_formula_descriptive": "Hf12Si12V12N1H2", "chemical_formula_reduced": "H2Hf12NSi12V12", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Hf", "N", "Si", "V" ], "elements_ratios": [ 0.05128205128205128, 0.3076923076923077, 0.02564102564102564, 0.3076923076923077, 0.3076923076923077 ], "immutable_id": "oc20-2548275", "lattice_vectors": [ [ 8.088997840881348, 0, -0.06055277958512306 ], [ 3.33650279045105, 7.506008148193359, 0 ], [ 0, 0, 33.63777160644531 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 39, "species": [ { "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": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 1 ]
{ "shift": 0.19, "sites_coords": [ [ 6.16, 3.75, 21.62 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-3.635337
[]
[]
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[ -130.95928941 ]
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[]
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[ -58.546 ]
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[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 1.21, 1.21, 24.32 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.861957
[]
[]
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[ -317.0150221 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.929644584655762, 6.219977378845215, 21.361219406127933 ], [ 9.044655799865723, 6.754604816436768, 22.280918121337894 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 10.693448066711426, 0, 0 ], [ 5.346724033355713, 8.13497257232666, -3.0142152309417725 ], [ 0, 0, 33.677425384521484 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 2, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 8.93, 6.22, 21.36 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.739221
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null, "name": "P", "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", "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", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "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", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 0 ]
{ "shift": 0.294, "sites_coords": [ [ 3.25, 1.72, 26.42 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.371474
[]
[]
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[ -1037.86983027 ]
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[ -10.759 ]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 0, 1, 0 ]
{ "shift": 0.089, "sites_coords": [ [ 0.87, 9.84, 22.78 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.695525
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 0 ]
{ "shift": 0.093, "sites_coords": [ [ 5.38, 5.42, 18.03 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.199859
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 7.69, 11.87, 18.82 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.510655
[]
[]
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[ -443.05986611 ]
[]
[]
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[ -58.546 ]
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[]
[]
[]
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"S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ], "system_name": "CH4Nstar" } ]
[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 2, 1, 1 ]
{ "shift": 0.292, "sites_coords": [ [ 0.53, 5.26, 20.78 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.223984
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"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": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "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", "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", "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", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 2, -1 ]
{ "shift": 0.019, "sites_coords": [ [ 10.76, 0.92, 32.05 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.957264
[]
[]
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[ -94.25774987 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.6567840576171875, 5.104303359985352, 24.727155685424805 ], [ 4.6567840576171875, 5.104303359985352, 25.79715538024902 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 13.497696876525879, 0, 0 ], [ 6.7488484382629395, 11.689348220825195, 5.105648517608643 ], [ 0, 0, 35.739540100097656 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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null }, { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "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", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "C", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 2 ]
{ "shift": 0.125, "sites_coords": [ [ 4.66, 5.1, 24.73 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.893073
[]
[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.015, "sites_coords": [ [ 13.28, 11.15, 22.17 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-4.547559
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-0.8179367780685426, 7.165586471557617, 21.8205509185791 ] ], "chemical_formula_anonymous": "A2B2C3D72E96", "chemical_formula_descriptive": "Cr72N96C2H3O2", "chemical_formula_reduced": "C2Cr72H3N96O2", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cr", "H", "N", "O" ], "elements_ratios": [ 0.011428571428571429, 0.4114285714285714, 0.017142857142857144, 0.5485714285714286, 0.011428571428571429 ], "immutable_id": "oc20-2536661", "lattice_vectors": [ [ 15.374977111816406, 0, 0 ], [ -7.687488555908203, 13.315120697021484, 2.748189687728882 ], [ 0, 0, 30.230087280273438 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 175, "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" ], 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"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", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2star" } ]
[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 1, 0, 2 ]
{ "shift": 0.132, "sites_coords": [ [ -1.56, 9.25, 21.12 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-2.72303
[]
[]
[ { "cartesian_site_positions": [ [ 3.56696839, 1.47384714, 19.82600731 ], [ 4.81667438, 4.91911218, 17.52179404 ], [ 5.51151956, 6.81266896, 21.32824799 ], [ 8.99820204, 3.4388439, 17.54997662 ], [ 9.72280628, 5.22657236, 21.33998384 ], [ 7.79013969, 0.02155982, 19.65144153 ], [ 4.11402468, 2.96561873, 13.96868806 ], [ 5.31981894, 6.37496877, 11.90223255 ], [ 6.00884422, 8.32316876, 15.51852999 ], [ 9.51270293, 4.8920599, 11.90223241 ], [ 10.20172821, 6.84025989, 15.51852984 ], [ 8.30690867, 1.48270986, 13.96868825 ], [ 6.13273865, 1.59238974, 21.57272776 ], [ 7.2440046, 5.14646429, 19.39313447 ], [ 8.44979886, 8.55581432, 17.32667863 ], [ 6.91148478, 4.22322152, 21.94172914 ], [ 8.26809566, 7.75498623, 20.32474086 ], [ 6.29659484, 2.46768932, 18.61821351 ], [ 9.27971015, 2.47587839, 20.28991418 ], [ 10.53578215, 5.90015556, 18.3599067 ], [ 2.786941, 7.6330817, 20.84941239 ], [ 3.26320176, 2.44457302, 16.81006481 ], [ 4.04365294, 4.37791391, 20.24266552 ], [ 5.1580213, 7.80212305, 18.35990674 ], [ 6.55497932, 3.1982643, 15.77683704 ], [ 7.76077357, 6.60761433, 13.7103812 ], [ 5.86595403, 1.2500643, 12.16053961 ], [ 7.50238907, 5.87703927, 16.551758 ], [ 5.60756953, 0.51948924, 15.00191608 ], [ 6.81336379, 3.92883927, 12.93546024 ], [ 9.84675684, 3.95195548, 14.74360927 ], [ 11.0525511, 7.36130552, 12.67715343 ], [ 8.64096261, 0.54260554, 16.81006477 ], [ 3.77997074, 3.90572306, 11.12731154 ], [ 4.46899602, 5.85392305, 14.74360897 ], [ 2.57417648, 0.49637303, 13.19376738 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Sb12Zr24", "chemical_formula_reduced": "SbZr2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Sb", "Zr" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-2558689", "lattice_vectors": [ [ 8.5215723, 0, 0.77492089 ], [ 3.1006138, 8.76690006, -0.51661392 ], [ 0, 0, 33.57990505 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "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" } ]
[ -248.81501361 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.653692245483398, 7.037558555603027, 22.345901489257812 ], [ 8.569426536560057, 8.096077919006348, 22.477569580078125 ], [ 8.425296783447266, 6.165228366851807, 23.442840576171875 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C1H1O1", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-7", "lattice_vectors": [ [ 8.52157211303711, 0, 0.7749208807945251 ], [ 3.100613832473755, 8.766900062561035, -0.5166139006614685 ], [ 0, 0, 33.57990646362305 ] ], "nelements": 3, "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 }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "O" ], "system_name": "CHOgas" } ]
[ -17.963 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 1 ]
{ "shift": 0.137, "sites_coords": [ [ 8.65, 7.04, 22.35 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.391404
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[]
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CHgas + star -> CHstar
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oc20-is2re_all_val_ood_both_data
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 0, -1 ]
{ "shift": 0.75, "sites_coords": [ [ 4.21, 9.53, 29.57 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.293905
[]
[]
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"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": [ "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", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 7.75, 5.62, 29.03 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.022863
[]
[]
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[ -230.49351627 ]
[]
[]
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[ -15.036999999999999 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 4.13, 1.87, 24.49 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.428772
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 1 ]
{ "shift": 0.049, "sites_coords": [ [ 0.88, 1.58, 24.8 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.959146
[]
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[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 4.41, 2.75, 22.29 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
3.702501
[]
[]
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[ -174.36916873 ]
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 2, 2, 1 ]
{ "shift": 0.218, "sites_coords": [ [ 1.15, 8.89, 19.19 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
1.58901
[]
[]
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3.8588724136352544, 32.12814712524414, 20.61179542541504 ], [ 3.8904881477355957, 17.87017822265625, 16.527507781982422 ], [ 8.932779312133789, 14.194415092468262, 22.605855941772457 ], [ 8.802857398986816, 0.38374149799346924, 18.225051879882812 ], [ 8.7948579788208, 32.34688186645508, 24.49396514892578 ], [ 9.041197776794435, 17.87017822265625, 20.61179542541504 ], [ 9.035063743591309, 14.421408653259277, 18.569650650024414 ], [ 9.066679000854492, 0.16343992948532104, 14.485363960266113 ], [ 9.009581565856934, 32.12814712524414, 20.61179542541504 ], [ 9.041197776794435, 17.87017822265625, 16.527507781982422 ], [ 2.929388523101807, 4.920694351196289, 20.61552047729492 ], [ 1.475263237953186, 5.84439754486084, 21.50872039794922 ], [ 2.315687417984009, 5.320283889770508, 21.74913215637207 ] ], "chemical_formula_anonymous": "ABCD16E40F64", "chemical_formula_descriptive": "Te64Pd40Se16C1H1O1", "chemical_formula_reduced": "CHOPd40Se16Te64", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Pd", "Se", "Te" ], "elements_ratios": [ 0.008130081300813009, 0.008130081300813009, 0.008130081300813009, 0.3252032520325203, 0.13008130081300814, 0.5203252032520326 ], "immutable_id": "oc20-2513954", "lattice_vectors": [ [ 10.30141830444336, 0, 0 ], [ -0.05096384137868881, 35.41347885131836, 8.168575286865234 ], [ 0, 0, 32.67430114746094 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 123, "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": [ "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", "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", "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", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 0 ]
{ "shift": 0.105, "sites_coords": [ [ 2.02, 4.87, 20.62 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.215515
[]
[]
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[ -392.98630629 ]
[]
[]
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[ -17.963 ]
[]
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[]
[]
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2.0200886726379395, 4.040177345275879, 16.70901107788086 ], [ 0, 6.060266017913818, 19.56584930419922 ], [ 2.0200514793395996, 4.365118503570557, 22.406631469726562 ], [ 4.040177345275879, 2.0200886726379395, 13.852174758911133 ], [ 6.060266017913818, 0, 16.70901107788086 ], [ 4.040177345275879, 2.0200886726379395, 19.56584930419922 ], [ 6.060284137725829, -0.14854010939598083, 22.204666137695312 ], [ 4.040177345275879, 6.060266017913818, 13.852174758911133 ], [ 6.060266017913818, 4.040177345275879, 16.70901107788086 ], [ 4.040177345275879, 6.060266017913818, 19.56584930419922 ], [ 6.0602803230285645, 3.807148456573486, 22.19333839416504 ], [ 2.020055055618286, 6.094114780426025, 23.47003936767578 ], [ 2.0200257301330566, 5.380147457122803, 25.31318664550781 ], [ 2.0200374126434326, 6.259958744049072, 24.8824348449707 ] ], "chemical_formula_anonymous": "ABCD16E16F32", "chemical_formula_descriptive": "Al16Co32Cr16C1H1O1", "chemical_formula_reduced": "Al16CCo32Cr16HO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "C", "Co", "Cr", "H", "O" ], "elements_ratios": [ 0.23880597014925373, 0.014925373134328358, 0.47761194029850745, 0.23880597014925373, 0.014925373134328358, 0.014925373134328358 ], "immutable_id": "oc20-2520149", "lattice_vectors": [ [ 8.080354690551758, 0, 0 ], [ 0, 8.080354690551758, 0 ], [ 0, 0, 34.28204345703125 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 67, "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": [ "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 } ], "species_at_sites": [ "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", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.02, 6.6, 23.28 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.13529
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 1 ]
{ "shift": 0.129, "sites_coords": [ [ 2.78, 2.81, 29.46 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-4.129539
[]
[]
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CH4Ngas + star -> CH4Nstar
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{ "shift": 0.125, "sites_coords": [ [ 2.29, 1.66, 22.31 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.18568
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 0, 1, 1 ]
{ "shift": 0.274, "sites_coords": [ [ 3.11, 6.56, 20.99 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
3.733749
[]
[]
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0.034482758620689655 ], "immutable_id": "oc20-851630", "lattice_vectors": [ [ 13.639188766479492, 0, 0.015751689672470093 ], [ 0.007031229790300131, 7.990834712982178, -2.9672226905822754 ], [ 0, 0, 33.09885025024414 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 58, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "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": [ "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": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "N", "O", "O", "H" ], "system_name": "HNO2star" } ]
[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 1, 1, 0 ]
{ "shift": 0.346, "sites_coords": [ [ 7.24, 5.04, 18.67 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.688737
[]
[]
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[ -322.4313325 ]
[]
[]
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[]
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"Sn", "Sn", "Sn", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 8.17, 5.33, 22.88 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-4.0559
[]
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[]
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[]
C2H3O2gas + star -> C2H3O2star
[ 1, 0, 2 ]
{ "shift": 0.03, "sites_coords": [ [ 1.68, 8.07, 18.82 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.841093
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[]
[]
[]
[]
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CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.083, "sites_coords": [ [ 6.29, 6.79, 26.77 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.065252
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], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 5.76, 1.01, 22.75 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.759725
[]
[]
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[ -1057.93424989 ]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 0, 2 ]
{ "shift": 0.203, "sites_coords": [ [ 0, 6.55, 24.62 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.686956
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 1 ]
{ "shift": 0.093, "sites_coords": [ [ 0.81, 3.41, 21.53 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.714729
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 1 ]
{ "shift": 0.297, "sites_coords": [ [ 11.78, 4.71, 22.59 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-2.204418
[]
[]
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[ -340.11753401 ]
[]
[]
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[]
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"Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 11.33, 4.05, 21.78 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.967056
[]
[]
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[ -350.92117319 ]
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[ -10.759 ]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 1 ]
{ "shift": 0.161, "sites_coords": [ [ -0.27, 4.2, 18.76 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-4.398845
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"V", "V", "V", "V", "V", "V", "V", "V", "V", "C", "C", "H", "H", "H", "O", "O" ], "system_name": "C2H3O2star" } ]
[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 4.09, 2.08, 24.1 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.576451
[]
[]
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[ -393.53758866 ]
[]
[]
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[ -15.036999999999999 ]
[]
[]
[]
[]
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"S", "S", "S", "N", "H", "H" ], "system_name": "H2Nstar" } ]
[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 0, 1 ]
{ "shift": 0.151, "sites_coords": [ [ 7.29, 16.02, 14.36 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.62497
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 0 ]
{ "shift": 0.126, "sites_coords": [ [ 1.56, 4.65, 20.71 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.933295
[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 3.33, 2.54, 24.67 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.422916
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 0 ]
{ "shift": 0.026, "sites_coords": [ [ 6.66, 6.68, 19.73 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.95389
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.035, "sites_coords": [ [ 2.59, 3.49, 22.15 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.346469
[]
[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 4.15, 5.47, 26.99 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.354652
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 2 ]
{ "shift": 0.018, "sites_coords": [ [ 1.12, 7.05, 21.38 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.079614
[]
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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": [ "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", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Al", 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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 2 ]
{ "shift": 0, "sites_coords": [ [ 14.49, 5.16, 23.53 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.566262
[]
[]
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[ -623.54627518 ]
[]
[]
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[ -17.963 ]
[]
[]
[]
[]
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"Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 0, 5.63, 21.9 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.658767
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 1 ]
{ "shift": 0.292, "sites_coords": [ [ -0.03, 20.7, 36.41 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.255905
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[]
[]
[]
[]
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CHOgas + star -> CHOstar
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{ "shift": 0.228, "sites_coords": [ [ 1.01, 6.04, 23.57 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.624246
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null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "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", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.37, 0, 22.43 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.784846
[]
[]
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[ -236.70465879 ]
[]
[]
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[ -17.963 ]
[]
[]
[]
[]
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"Ir", "Ir", "Ir", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 0 ]
{ "shift": 0.062, "sites_coords": [ [ 2.65, 6.15, 23.5 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
3.728058
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 1, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 6.11, 3.53, 18.6 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.371724
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 5.34, 7.12, 19.78 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.008719
[]
[]
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"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": [ "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", "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", 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[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 1, 0, 2 ]
{ "shift": 0.022, "sites_coords": [ [ 2.35, 35.16, 14.33 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-2.284021
[]
[]
[ { "cartesian_site_positions": [ [ 1.48500903, 4.51391675, 18.52782024 ], [ 5.99528412, 4.45344315, 21.06716143 ], [ -1.48500903, 3.50200757, 18.52782013 ], [ 2.9522883, 3.39330926, 21.05862554 ], [ 7.42504498, 0.17021691, 18.52782008 ], [ 2.88654587, 0.17582784, 21.10068282 ], [ 1.5231037, 7.84804344, 18.51294413 ], [ -2.97001798, 7.8457074, 15.95570894 ], [ 1.48500903, 4.51391675, 13.3835979 ], [ 5.94003603, 4.51391675, 15.95570889 ], [ -1.48500903, 3.50200757, 13.38359815 ], [ 2.97001797, 3.50200757, 15.95570914 ], [ 7.42504498, 0.17021691, 13.3835981 ], [ 2.97001797, 0.17021691, 15.95570909 ], [ 1.48500903, 7.8457074, 13.38359795 ], [ -2.97001798, 7.8457074, 10.81148696 ], [ -2.99104976, 6.18447217, 18.63450268 ], [ 1.8974234, 6.13910118, 20.83740643 ], [ -0.77576878, 6.17981207, 17.29937988 ], [ 3.52682377, 6.20150903, 19.98765753 ], [ -0.72483308, 6.15391624, 19.61976708 ], [ 3.67925822, 6.17981207, 17.18414894 ], [ 2.90348941, 1.83611224, 18.52782011 ], [ 7.41482969, 1.86575565, 20.96274151 ], [ 0.77576878, 1.83611224, 19.75626014 ], [ 5.12780803, 1.80828459, 22.06152201 ], [ 0.55027914, 1.87264006, 22.08604501 ], [ 5.23079578, 1.83611224, 19.87149107 ], [ -2.90348941, 6.17981207, 13.38359792 ], [ 1.55153759, 6.17981207, 15.95570891 ], [ -0.77576878, 6.17981207, 12.1551579 ], [ 3.67925822, 6.17981207, 14.72726889 ], [ -0.77576878, 6.17981207, 14.61203795 ], [ 3.67925822, 6.17981207, 12.03992696 ], [ 2.90348941, 1.83611224, 13.38359813 ], [ 7.35851641, 1.83611224, 15.95570912 ], [ 0.77576878, 1.83611224, 14.61203816 ], [ 5.23079578, 1.83611224, 17.18414915 ], [ 0.77576878, 1.83611224, 17.29938008 ], [ 5.23079578, 1.83611224, 14.72726909 ], [ 0.05166201, 4.06087546, 20.92448964 ], [ 4.45502696, 4.00796216, 18.52782001 ], [ -5e-8, 8.35166199, 15.95570917 ], [ 4.43523202, 8.33947409, 18.35213963 ], [ -5e-8, 4.00796216, 15.95570902 ], [ 4.45502696, 4.00796216, 13.38359803 ], [ -5e-8, 8.35166199, 10.81148683 ], [ 4.45502696, 8.35166199, 13.38359782 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "Si8V24Zr16", "chemical_formula_reduced": "SiV3Zr2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Si", "V", "Zr" ], "elements_ratios": [ 0.16666666666666666, 0.5, 0.3333333333333333 ], "immutable_id": "oc20-2550780", "lattice_vectors": [ [ 8.91005401, 0, 0 ], [ -4.45502701, 8.68739967, -2.57211104 ], [ 0, 0, 36.00955458 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "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", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ], "system_name": "star" } ]
[ -367.84973418 ]
[]
[]
[ { "cartesian_site_positions": [ [ -2.6460225582122803, 7.686008453369141, 20.31829261779785 ], [ -2.8594117164611816, 7.871185779571534, 21.350317001342773 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 8.910054206848145, 0, 0 ], [ -4.455027103424072, 8.687399864196777, -2.572111129760742 ], [ 0, 0, 36.00955581665039 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 1 ]
{ "shift": 0.071, "sites_coords": [ [ -2.65, 7.69, 20.32 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.679332
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 0, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 6.28, 9.36, 29.52 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.221017
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 0, 2, 1 ]
{ "shift": 0.5, "sites_coords": [ [ 4.59, 5.51, 22.52 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.454056
[]
[]
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[ -346.30663255 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.0994781255722046, 12.686432838439941, 18.454633712768555 ], [ 0.6003003716468811, 13.056715965270996, 19.32561683654785 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 9.062370300292969, 0, 5.232161521911621 ], [ 0, 13.757952690124512, -6.976215839385986 ], [ 0, 0, 38.36918640136719 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 2 ]
{ "shift": 0.246, "sites_coords": [ [ 1.1, 12.69, 18.45 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.928988
[]
[]
[ { "cartesian_site_positions": [ [ 3.47080429, 5.33485846, 16.10509479 ], [ 1.33664521, 0.35723678, 18.45012765 ], [ 0.98351702, 10.25955674, 13.9672084 ], [ -1.32551429, 7.14904023, 14.1722634 ], [ 1.16177298, 2.22434196, 16.31015009 ], [ 1.36032661, 9.06971024, 18.95680362 ], [ 8.09331157, 5.33485846, 15.75340466 ], [ 5.95915397, 0.35750567, 18.09862812 ], [ 5.6060243, 10.25955674, 13.61551828 ], [ 3.29699299, 7.14904023, 13.82057327 ], [ 5.78428026, 2.22434196, 15.95845996 ], [ 5.98328802, 9.06941145, 18.60502471 ], [ 1.14969213, 7.80655789, 16.15136313 ], [ 3.62316021, 2.96877266, 18.12514058 ], [ 0.93388839, 0.9119804, 13.31490511 ], [ 0.99559787, 4.67734081, 14.12599536 ], [ 1.20328026, 11.61809502, 16.83977192 ], [ -0.94102282, 6.7221092, 19.25273054 ], [ 5.77219941, 7.80655789, 15.799673 ], [ 8.24569146, 2.96877207, 17.7734428 ], [ 5.55639567, 0.9119804, 12.96321498 ], [ 5.61810515, 4.67734081, 13.77430524 ], [ 5.82579294, 11.6180871, 16.48812411 ], [ 3.68148109, 6.72214596, 18.90101541 ], [ 1.27801581, 5.07709483, 17.84740234 ], [ 3.17815371, 2.91425081, 12.2585861 ], [ -1.22854983, 9.8088283, 15.44673425 ], [ 0.88655259, 7.59976855, 12.69273754 ], [ 3.37383985, 2.67507027, 14.83062423 ], [ -1.02872467, 9.61541992, 18.08756685 ], [ 5.90051588, 5.07710157, 17.4957097 ], [ 7.80066099, 2.91425081, 11.90689598 ], [ 3.39395745, 9.8088283, 15.09504412 ], [ 5.50905987, 7.59976855, 12.34104742 ], [ 7.99634713, 2.67507027, 14.47893411 ], [ 3.59405048, 9.61576362, 17.73586827 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Ag12Ca12Ge12", "chemical_formula_reduced": "AgCaGe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Ca", "Ge" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-2511414", "lattice_vectors": [ [ 9.24501456, 0, -0.70338025 ], [ -2.27148352, 11.81927576, 0.69857133 ], [ 0, 0, 30.55425505 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "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": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ], "system_name": "star" } ]
[ -101.85559575 ]
[]
[]
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[ -17.963 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 3.470804214477539, 5.334858417510986, 16.10509490966797 ], [ 1.3051079511642456, 0.28151386976242065, 18.41404342651367 ], [ 0.9835170507431029, 10.259556770324707, 13.967208862304688 ], [ -1.3255143165588377, 7.149040222167968, 14.172263145446776 ], [ 1.161772966384888, 2.224341869354248, 16.310150146484375 ], [ 1.311464309692383, 9.174208641052246, 18.978946685791016 ], [ 8.093311309814453, 5.334858417510986, 15.753404617309569 ], [ 5.810337066650391, 0.6376488804817199, 18.191726684570312 ], [ 5.606024265289307, 10.259556770324707, 13.615518569946289 ], [ 3.2969930171966557, 7.149040222167968, 13.820572853088377 ], [ 5.784280300140381, 2.224341869354248, 15.958459854125975 ], [ 5.938095569610597, 9.144144058227539, 18.635784149169922 ], [ 1.1496921777725218, 7.806557655334473, 16.151363372802734 ], [ 3.4261374473571777, 2.9680540561676025, 18.251649856567383 ], [ 0.9338883757591248, 0.911980390548706, 13.314905166625977 ], [ 0.9955978989601137, 4.677340984344482, 14.125995635986328 ], [ 1.1379128694534306, 11.609128952026365, 16.808469772338867 ], [ -0.9154409170150755, 6.742414474487305, 19.27849578857422 ], [ 5.772199630737305, 7.806557655334473, 15.799673080444338 ], [ -0.8647583723068237, 2.991209506988525, 18.53901481628418 ], [ 5.556395530700684, 0.911980390548706, 12.963214874267578 ], [ 5.618104934692383, 4.677340984344482, 13.77430534362793 ], [ 5.82086420059204, 11.617921829223633, 16.465803146362305 ], [ 3.632319927215576, 6.8543524742126465, 18.91375160217285 ], [ 1.2947479486465452, 5.195132255554199, 17.87497901916504 ], [ 3.1781537532806396, 2.9142508506774902, 12.258585929870604 ], [ -1.228549838066101, 9.808828353881836, 15.446734428405762 ], [ 0.8865525722503665, 7.59976863861084, 12.692737579345703 ], [ 3.3738398551940922, 2.675070285797119, 14.8306245803833 ], [ -1.0929505825042722, 9.509297370910645, 18.053417205810543 ], [ 5.883789539337158, 4.8945817947387695, 17.671789169311523 ], [ 7.800661087036134, 2.9142508506774902, 11.906895637512205 ], [ 3.393957376480103, 9.808828353881836, 15.095044136047362 ], [ 5.50905990600586, 7.59976863861084, 12.341047286987305 ], [ 7.996346950531005, 2.675070285797119, 14.4789342880249 ], [ 3.573915958404542, 9.948467254638672, 18.01280975341797 ], [ 5.8203110694885245, 2.9676973819732666, 18.68903350830078 ], [ 6.781728267669679, 3.719862461090088, 20.28657341003418 ], [ 6.925735473632812, 2.9453036785125732, 19.702539443969727 ] ], "chemical_formula_anonymous": "ABCD12E12F12", "chemical_formula_descriptive": "Ag12Ca12Ge12C1H1O1", "chemical_formula_reduced": "Ag12CCa12Ge12HO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ag", "C", "Ca", "Ge", "H", "O" ], "elements_ratios": [ 0.3076923076923077, 0.02564102564102564, 0.3076923076923077, 0.3076923076923077, 0.02564102564102564, 0.02564102564102564 ], "immutable_id": "oc20-2587095", "lattice_vectors": [ [ 9.245014190673828, 0, -0.7033802270889282 ], [ -2.2714834213256836, 11.819275856018066, 0.6985713243484497 ], [ 0, 0, 30.55425453186035 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 39, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "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": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "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": [ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 0, 1 ]
{ "shift": 0.106, "sites_coords": [ [ 6.27, 2.75, 17.63 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-2.578772
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.16, 8.13, 18.84 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.041907
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 5.27, 5.79, 24.39 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-4.339084
[]
[]
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[]
[]
[]
[]
[]
C2H3O2gas + star -> C2H3O2star
[ 2, 1, 1 ]
{ "shift": 0.55, "sites_coords": [ [ 8.99, 2.9, 21.45 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-4.41082
[]
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[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 2, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 2.23, 4.03, 22.71 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.574229
[]
[]
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[ -582.17553639 ]
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[ -17.963 ]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 0, 2, 1 ]
{ "shift": 0.186, "sites_coords": [ [ 5.72, 14.72, 15.58 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.445258
[]
[]
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[ { "cartesian_site_positions": [ [ 0, 6.702155590057373, 23.27212905883789 ], [ 0, 6.0839600563049325, 24.145475387573242 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 8.218772888183594, 0, 0 ], [ 0, 16.437545776367188, 4.556319713592529 ], [ 0, 0, 31.89423942565918 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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"nsites": 106, "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": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "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", "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", "C", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 2 ]
{ "shift": 0.036, "sites_coords": [ [ 0, 6.7, 23.27 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
1.864397
[]
[]
[ { "cartesian_site_positions": [ [ 2.51795451, 2.51795451, 11.57300758 ], [ 0.00015269, 0.0001267, 15.10865099 ], [ 2.51795451, 7.55386351, 11.57300758 ], [ 0.00014846, 5.03584233, 15.108502 ], [ 7.55386351, 2.51795451, 11.57300758 ], [ 5.03577727, 0.00007534, 15.10841227 ], [ 7.55386351, 7.55386351, 11.57300758 ], [ 5.03575954, 5.03583659, 15.1086 ], [ 0, 2.51795451, 13.35347029 ], [ 5.03582098, 2.51742291, 17.22394751 ], [ 2.51825132, 5.0356832, 17.22246845 ], [ 2.51795451, 0, 13.35347029 ], [ 0, 7.55386351, 13.35347029 ], [ 5.03509732, 7.55364848, 17.22329658 ], [ 2.51779074, 0.00038968, 17.22279121 ], [ 2.51795451, 5.03590901, 13.35347029 ], [ 5.03590901, 2.51795451, 13.35347029 ], [ -0.00021393, 2.51775146, 17.22217531 ], [ 7.55357314, 5.03431343, 17.2226106 ], [ 7.55386351, 0, 13.35347029 ], [ 5.03590901, 7.55386351, 13.35347029 ], [ 0.00086819, 7.55419004, 17.22362902 ], [ 7.5540437, 0.00170435, 17.22304845 ], [ 7.55386351, 5.03590901, 13.35347029 ], [ 5.03590901, 0, 11.57300758 ], [ 2.51790173, 2.51799409, 15.39072756 ], [ 5.03590901, 5.03590901, 11.57300758 ], [ 2.51790485, 7.55390733, 15.39061276 ], [ 0, 0, 11.57300758 ], [ 7.5539741, 2.51799791, 15.3899829 ], [ 0, 5.03590901, 11.57300758 ], [ 7.55395275, 7.55393029, 15.39104577 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Cd8Hg16Sc8", "chemical_formula_reduced": "CdHg2Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cd", "Hg", "Sc" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-2532055", "lattice_vectors": [ [ 10.07181802, 0, 0 ], [ 0, 10.07181802, 0 ], [ 0, 0, 28.48740328 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Cd" ], "concentration": [ 1 ], "mass": null, "name": "Cd", "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": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ], "system_name": "star" } ]
[ -44.31831148 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 17.333932876586914 ], [ 0, 0, 18.403932571411136 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 10.071818351745605, 0, 0 ], [ 0, 10.071818351745605, 0 ], [ 0, 0, 28.487403869628906 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 2.5179545879364014, 2.5179545879364014, 11.573007583618164 ], [ -0.0001347609213553369, -0.0000049351906454830905, 14.97545909881592 ], [ 2.5179545879364014, 7.553863525390626, 11.573007583618164 ], [ -0.00018109129450749609, 5.035826206207275, 15.158319473266603 ], [ 7.553863525390626, 2.5179545879364014, 11.573007583618164 ], [ 5.035712242126466, 0.0000010071818223877926, 15.158287048339846 ], [ 7.553863525390626, 7.553863525390626, 11.573007583618164 ], [ 5.036094665527345, 5.035848140716553, 15.086795806884767 ], [ 0, 2.5179545879364014, 13.353469848632812 ], [ 5.035652160644531, 2.5718610286712646, 17.271430969238285 ], [ 2.5709531307220463, 5.03608512878418, 17.26947021484375 ], [ 2.5179545879364014, 0, 13.353469848632812 ], [ 0, 7.553863525390626, 13.353469848632812 ], [ 5.034928321838379, 7.500267028808595, 17.270826339721683 ], [ 2.580213785171509, 0.0005334034794941545, 17.09286117553711 ], [ 2.5179545879364014, 5.035909175872803, 13.353469848632812 ], [ 5.035909175872803, 2.5179545879364014, 13.353469848632812 ], [ -0.0004447714891284705, 2.5802903175354004, 17.092735290527344 ], [ 7.499953746795655, 5.0362324714660645, 17.271404266357422 ], [ 7.553863525390626, 0, 13.353469848632812 ], [ 5.035909175872803, 7.553863525390626, 13.353469848632812 ], [ 0.0001043440352077596, 7.491484165191651, 17.092527389526367 ], [ 7.489686012268067, 0.0001602426200406626, 17.091417312622074 ], [ 7.553863525390626, 5.035909175872803, 13.353469848632812 ], [ 5.035909175872803, 0, 11.573007583618164 ], [ 2.6159079074859624, 2.6154162883758545, 15.345132827758789 ], [ 5.035909175872803, 5.035909175872803, 11.573007583618164 ], [ 2.615697145462036, 7.456441879272461, 15.344968795776367 ], [ 0, 0, 11.573007583618164 ], [ 7.456067562103272, 2.6163220405578618, 15.34566402435303 ], [ 0, 5.035909175872803, 11.573007583618164 ], [ 7.456069946289063, 7.455884456634522, 15.345438003540039 ], [ 0.00053098623175174, 0.00006808548641856761, 17.270977020263672 ], [ -0.00005086267992737704, -0.0001814941642805934, 18.38146209716797 ] ], "chemical_formula_anonymous": "ABC8D8E16", "chemical_formula_descriptive": "Cd8Hg16Sc8C1H1", "chemical_formula_reduced": "CCd8HHg16Sc8", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Cd", "H", "Hg", "Sc" ], "elements_ratios": [ 0.029411764705882353, 0.23529411764705882, 0.029411764705882353, 0.47058823529411764, 0.23529411764705882 ], "immutable_id": "oc20-2574272", "lattice_vectors": [ [ 10.071818351745605, 0, 0 ], [ 0, 10.071818351745605, 0 ], [ 0, 0, 28.487403869628906 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 34, "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": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "C", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0, 0, 17.33 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-3.206606
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 0 ]
{ "shift": 0.183, "sites_coords": [ [ 3.39, 3.04, 20.86 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.099, "sites_coords": [ [ 5.38, 7.86, 27.44 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.343259
[]
[]
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[ -145.19808912 ]
[]
[]
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[ -17.963 ]
[]
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[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 0, 3.9, 25.39 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.402597
[]
[]
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[ -495.09653615 ]
[]
[]
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[ -15.036999999999999 ]
[]
[]
[]
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15.709214210510254 ], [ 5.666847229003906, 4.049510955810547, 18.467008590698242 ], [ 5.66316509246826, 6.768978595733643, 21.209224700927734 ], [ 7.556643486022949, 5.182566165924072, 22.391559600830078 ], [ 5.666847229003906, 4.049510955810547, 13.066435813903809 ], [ 5.666847229003907, 6.749185085296631, 15.824231147766113 ], [ 7.555796146392821, 5.39934778213501, 17.145620346069336 ], [ 6.95698881149292, 7.856777191162109, 24.49753189086914 ], [ 11.296683311462402, 0.043518394231796265, 22.43820571899414 ], [ 6.5437541007995605, 6.935933589935303, 24.69399070739746 ] ], "chemical_formula_anonymous": "AB2C36D36", "chemical_formula_descriptive": "Cr36Pt36N1H2", "chemical_formula_reduced": "Cr36H2NPt36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "H", "N", "Pt" ], "elements_ratios": [ 0.48, 0.02666666666666667, 0.013333333333333334, 0.48 ], "immutable_id": "oc20-1243092", "lattice_vectors": [ [ 11.333694458007812, 0, 0 ], [ -3.777898073196411, 8.099021911621094, 2.8728127479553223 ], [ 0, 0, 32.403438568115234 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 75, "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "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", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", 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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 0.03, 2, 21.74 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
0.443428
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 7.56, 6.88, 14.83 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-3.591784
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[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 3.17, 4.55, 19.65 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-1.223468
[]
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 2, 1, 0 ]
{ "shift": 0.104, "sites_coords": [ [ 8.19, 1.94, 19.56 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
5.361968
[]
[]
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 1, 1, 0 ]
{ "shift": 0.255, "sites_coords": [ [ 1.1, 1.35, 23.27 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.331086
[]
[]
[ { "cartesian_site_positions": [ [ 15.72289337, 3.89536092, 12.97344329 ], [ 10.70522629, 2.28494649, 15.32665066 ], [ 7.67985948, 5.57521177, 20.03707564 ], [ 5.6875592, 0.67453207, 17.67985804 ], [ 9.63488117, 0.18926788, 18.66969636 ], [ 11.61046137, 5.05098645, 20.91301096 ], [ 14.65254825, 1.79968231, 16.31648899 ], [ 6.80513019, 3.41009673, 14.840081 ], [ 14.38310914, 5.76712563, 15.69462465 ], [ 9.3549605, 4.12317388, 18.04443465 ], [ 12.19519303, 0.93588236, 13.24807348 ], [ 4.50415127, 2.5437408, 20.07691781 ], [ 13.24270006, 2.99160472, 18.61184 ], [ 8.42387875, 1.35558857, 20.67385519 ], [ 5.41812009, 4.64197539, 17.0579937 ], [ 10.43578717, 6.25238982, 14.70478633 ], [ 13.50959242, 4.35788721, 20.44496049 ], [ 8.87568838, 2.78128524, 14.02106421 ], [ 18.80856501, 5.99729637, 17.93330725 ], [ 3.8580213, 1.17087081, 16.37427158 ], [ 9.44777736, 1.98827537, 17.24608079 ], [ 4.32879657, 0.36254049, 19.57805062 ], [ 14.46544445, 3.59868979, 14.89287341 ], [ 6.61802638, 5.20910422, 13.41646543 ], [ 16.21264704, 5.27078689, 17.00021111 ], [ 11.12393666, 3.64398392, 19.35568235 ], [ 1.15964579, 0.43954361, 15.43045932 ], [ 6.17731295, 2.0499581, 13.07725195 ], [ 13.21216783, 1.12340694, 19.77769385 ], [ 15.64055806, 6.06379676, 13.77519453 ], [ 5.6806474, 2.89193797, 18.36593367 ], [ 10.62289098, 4.45338233, 16.1284019 ], [ 7.35451811, -0.0140374, 19.28658454 ], [ 9.54898093, 4.89716398, 13.03078896 ], [ 12.37873191, 1.67633513, 16.86040432 ], [ 4.53131385, 3.28674955, 15.38399633 ], [ 17.86910654, 4.63531343, 20.08295885 ], [ 12.30188792, 3.17903267, 13.86631482 ], [ 9.38715118, 6.36676866, 18.68680868 ], [ 7.28422083, 1.56861824, 16.21952219 ], [ 15.53935449, 3.15490815, 17.99048636 ], [ 10.64603218, 1.55244331, 20.448813 ], [ 7.69193643, 4.76532257, 16.51407837 ], [ 12.70960351, 6.375737, 14.160871 ], [ 12.78644751, 4.87303946, 17.1549605 ], [ 7.80635159, 3.23873402, 19.68881075 ], [ 10.5985314, 0.04179618, 14.70840932 ], [ 2.75111334, 1.65221061, 13.23200134 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Fe16P16Se16", "chemical_formula_reduced": "FePSe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "P", "Se" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-2531145", "lattice_vectors": [ [ 12.86508515, 0, -0.87679939 ], [ 7.20558319, 6.4416577, 0.0933438 ], [ 0, 0, 34.51749564 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ], "system_name": "star" } ]
[ -253.79479554 ]
[]
[]
[ { "cartesian_site_positions": [ [ 11.40509605407715, 4.7581257820129395, 23.08540534973145 ], [ 11.288230895996094, 5.568061351776123, 23.694293975830078 ], [ 11.312081336975098, 3.8163516521453853, 23.465942382812504 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N1H2", "chemical_formula_reduced": "H2N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-71", "lattice_vectors": [ [ 12.86508560180664, 0, -0.8767994046211243 ], [ 7.205583095550537, 6.441657543182373, 0.09334380179643631 ], [ 0, 0, 34.517494201660156 ] ], "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", "H", "H" ], "system_name": "H2Ngas" } ]
[ -15.036999999999999 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 2, 1 ]
{ "shift": 0.034, "sites_coords": [ [ 11.41, 4.76, 23.09 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.257365
[]
[]
[ { "cartesian_site_positions": [ [ 0.00611918, 3.17482877, 17.65107777 ], [ 4.0639567, 3.26404868, 13.46185643 ], [ -1.99164517, 5.92038992, 15.51062741 ], [ 2.03197835, 5.95459832, 11.42987807 ], [ 0.02145663, 8.65718224, 13.51774672 ], [ 4.0639567, 8.64514795, 9.39789972 ], [ 2.03197835, 0.57349905, 15.49383478 ], [ 6.27468413, 0.14042969, 19.20939149 ], [ 0, 3.26404868, 13.46185643 ], [ 4.06498249, 3.06057651, 17.25830217 ], [ 1.91312156, 5.7866879, 15.2961117 ], [ -2.03197836, 5.95459832, 11.42987807 ], [ 0, 8.64514795, 9.39789972 ], [ 3.97596042, 8.68323946, 13.64717114 ], [ 6.09593506, 0.57349905, 15.49383478 ], [ 1.97943972, 0.10669245, 19.44689168 ], [ 5.91224243, 1.91877387, 13.27816396 ], [ 1.83838519, 1.86567533, 17.47174251 ], [ 2.2156709, 1.91877387, 13.64554922 ], [ 6.27256364, 1.9331569, 17.88057233 ], [ 0.18369255, 4.6093235, 11.2461856 ], [ 4.23668815, 4.7316812, 15.38404906 ], [ -0.22259307, 4.56985163, 15.88305275 ], [ 3.88026407, 4.6093235, 11.61357087 ], [ 1.84828572, 7.29987314, 13.27816396 ], [ -2.21567099, 7.29987314, 9.21420725 ], [ -1.86639573, 7.31627268, 13.76899576 ], [ 2.2156709, 7.29987314, 9.58159251 ], [ 4.24764925, 9.99042277, 11.2461856 ], [ 0.28357046, 9.77766293, 15.49813209 ], [ 3.83931076, 9.88108271, 16.13810375 ], [ -0.18369264, 9.99042277, 11.61357086 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "Hg8P16Si8", "chemical_formula_reduced": "HgP2Si", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "P", "Si" ], "elements_ratios": [ 0.25, 0.5, 0.25 ], "immutable_id": "oc20-2536486", "lattice_vectors": [ [ 8.12791341, 0, 0 ], [ -4.06395671, 10.76219854, -4.06395671 ], [ 0, 0, 32.51165365 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "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", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P" ], "system_name": "star" } ]
[ -113.9842564 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.82693338394165, 5.117510795593262, 16.96998405456543 ], [ 5.3110365867614755, 5.914829730987548, 17.49422264099121 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 8.127913475036621, 0, 0 ], [ -4.0639567375183105, 10.762198448181152, -4.0639567375183105 ], [ 0, 0, 32.511653900146484 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 1 ]
{ "shift": 0.105, "sites_coords": [ [ 4.83, 5.12, 16.97 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.371461
[]
[]
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[ -123.94037294 ]
[]
[]
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[ -17.963 ]
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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": [ "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": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sn", "Sn", "Sn", "Sn", 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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 2 ]
{ "shift": 0.017, "sites_coords": [ [ 0.2, 9.64, 31.89 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-4.641905
[]
[]
[ { "cartesian_site_positions": [ [ 1.52306289, 3.20535755, 12.94713061 ], [ 4.56918849, 2.07405492, 15.77538716 ], [ 1.60921403, 0.98378573, 18.72771627 ], [ -1.52306277, 4.90231155, 16.90668994 ], [ 1.64091317, 3.73659524, 19.62366522 ], [ 1.52306283, 6.03361417, 14.07843306 ], [ -1.6418825, 3.73581668, 19.62362709 ], [ -1.52306283, 6.03361417, 14.07843306 ], [ 1.52306289, 4.90231155, 16.90668994 ], [ 4.48215391, 0.98398122, 18.72847556 ], [ 4.56918855, 3.20535755, 12.94713061 ], [ 1.52306283, 2.07405492, 15.77538716 ], [ -1.52306276, 9.99317356, 12.38147927 ], [ 1.52306283, 8.86187093, 15.20973583 ], [ -1.43691157, 7.77160106, 18.162065 ], [ -4.56918842, 11.69012756, 16.34103861 ], [ -1.4052123, 10.52441139, 19.05801355 ], [ -1.52306282, 12.82143018, 13.51278172 ], [ -4.68800907, 10.52363337, 19.05797504 ], [ -4.56918848, 12.82143018, 13.51278172 ], [ -1.52306276, 11.69012756, 16.34103861 ], [ 1.43602929, 7.77179682, 18.16282426 ], [ 1.52306289, 9.99317356, 12.38147927 ], [ -1.52306283, 8.86187093, 15.20973583 ], [ 7.61531421, 3.20535755, 12.94713061 ], [ 10.6614398, 2.07405492, 15.77538716 ], [ 7.70146564, 0.98378533, 18.72771631 ], [ 4.56918855, 4.90231155, 16.90668994 ], [ 7.7331643, 3.73659538, 19.62366521 ], [ 7.61531415, 6.03361417, 14.07843306 ], [ 4.45036826, 3.73581736, 19.62362703 ], [ 4.56918849, 6.03361417, 14.07843306 ], [ 7.61531421, 4.90231155, 16.90668994 ], [ 10.57440584, 0.98398122, 18.72847556 ], [ 10.66143986, 3.20535755, 12.94713061 ], [ 7.61531414, 2.07405492, 15.77538716 ], [ 4.56918855, 9.99317356, 12.38147927 ], [ 7.61531415, 8.86187093, 15.20973583 ], [ 4.65533932, 7.77160147, 18.16206496 ], [ 1.52306289, 11.69012756, 16.34103861 ], [ 4.68703919, 10.52441125, 19.05801356 ], [ 4.56918849, 12.82143018, 13.51278172 ], [ 1.40424267, 10.52363269, 19.0579751 ], [ 1.52306283, 12.82143018, 13.51278172 ], [ 4.56918855, 11.69012756, 16.34103861 ], [ 7.52828012, 7.77179682, 18.16282426 ], [ 7.61531421, 9.99317356, 12.38147927 ], [ 4.56918849, 8.86187093, 15.20973583 ], [ 3.04612572, 4.05383455, 14.92691028 ], [ 0, 2.92253192, 17.75516683 ], [ 0, 5.18513717, 12.09865339 ], [ 3.04612566, 0.09427516, 16.62386406 ], [ 3.04631836, 5.81763605, 18.83898672 ], [ 0, 1.22557792, 13.79560749 ], [ 6e-8, 10.84165056, 14.36125894 ], [ -3.04612565, 9.71034793, 17.1895155 ], [ -3.04612565, 11.97295318, 11.53300206 ], [ 0, 6.88209117, 16.05821273 ], [ 0.00019246, 12.60544961, 18.27333526 ], [ -3.04612565, 8.01339393, 13.22995616 ], [ 9.13837703, 4.05383455, 14.92691028 ], [ 6.09225132, 2.92253192, 17.75516683 ], [ 6.09225132, 5.18513717, 12.09865339 ], [ 9.13837697, 0.09427516, 16.62386406 ], [ 9.13856943, 5.81763442, 18.83898719 ], [ 6.09225132, 1.22557792, 13.79560749 ], [ 6.09225138, 10.84165056, 14.36125894 ], [ 3.04612566, 9.71034793, 17.1895155 ], [ 3.04612566, 11.97295318, 11.53300206 ], [ 6.09225132, 6.88209117, 16.05821273 ], [ 6.09244371, 12.60545111, 18.27333481 ], [ 3.04612566, 8.01339393, 13.22995616 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Al48Au24", "chemical_formula_reduced": "Al2Au", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Au" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-2503745", "lattice_vectors": [ [ 12.18450263, 0, 0 ], [ -6.09225131, 13.57563202, -1.13130267 ], [ 0, 0, 32.80777737 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 72, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "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", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ], "system_name": "star" } ]
[ -236.45114877 ]
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[ -58.546 ]
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[]
[]
[]
[]
[]
CH4Ngas + star -> CH4Nstar
[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 3.05, 6.57, 20.79 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
1.548178
[]
[]
[ { "cartesian_site_positions": [ [ 0, 2.76739975, 10.90245867 ], [ 0, 5.9606775, 10.90245881 ], [ 0, 9.15395526, 7.54785623 ], [ 0, 2.76739975, 14.25706138 ], [ 0, 5.9606775, 14.25706152 ], [ 0, 9.15395526, 10.90245894 ], [ 4e-7, 2.90226127, 17.46713875 ], [ -6e-7, 6.04899746, 17.40400325 ], [ 2e-7, 9.38009443, 14.16908686 ], [ 3.35460268, 2.76739975, 10.90245867 ], [ 3.35460268, 5.9606775, 10.90245881 ], [ 3.35460268, 9.15395526, 7.54785623 ], [ 3.35460268, 2.76739975, 14.25706138 ], [ 3.35460268, 5.9606775, 14.25706152 ], [ 3.35460268, 9.15395526, 10.90245894 ], [ 3.35460227, 2.90226091, 17.46713929 ], [ 3.35460248, 6.0489971, 17.40400177 ], [ 3.35460288, 9.38009633, 14.16909149 ], [ 6.70920545, 2.76739975, 10.90245867 ], [ 6.70920545, 5.9606775, 10.90245881 ], [ 6.70920545, 9.15395526, 7.54785623 ], [ 6.70920545, 2.76739975, 14.25706138 ], [ 6.70920545, 5.9606775, 14.25706152 ], [ 6.70920545, 9.15395526, 10.90245894 ], [ 6.70920495, 2.90226139, 17.46713667 ], [ 6.70920616, 6.04899686, 17.40400291 ], [ 6.70920576, 9.38009466, 14.16908639 ], [ 0, 0, 14.25706152 ], [ 0, 0, 17.61166423 ], [ 0.00000121, 0.17429879, 20.35334063 ], [ 3.35460268, 0, 14.25706152 ], [ 3.35460268, 0, 17.61166423 ], [ 3.35460147, 0.17429915, 20.3533401 ], [ 6.70920545, 0, 14.25706152 ], [ 6.70920545, 0, 17.61166423 ], [ 6.70920576, 0.1742982, 20.35334097 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au9Bi27", "chemical_formula_reduced": "AuBi3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Bi" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-2500530", "lattice_vectors": [ [ 10.06380813, 0, 0 ], [ 0, 11.92135501, -6.70920542 ], [ 0, 0, 33.5460271 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "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", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ], "system_name": "star" } ]
[ -109.39854772 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.6773014068603516, 3.4813451766967773, 18.913410186767578 ], [ 1.6773014068603516, 4.630640029907227, 21.008934020996094 ], [ 1.6773014068603516, 4.16418981552124, 20.158449172973633 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C1H1O1", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-8", "lattice_vectors": [ [ 10.06380844116211, 0, 0 ], [ 0, 11.921355247497559, -6.709205627441406 ], [ 0, 0, 33.54602813720703 ] ], "nelements": 3, "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 }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "O" ], "system_name": "CHOgas" } ]
[ -17.963 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 2.767399787902832, 10.902459144592285 ], [ 0, 5.960677623748779, 10.902459144592285 ], [ 0, 9.153955459594728, 7.547856330871581 ], [ 0, 2.767399787902832, 14.257061004638672 ], [ 0, 5.960677623748779, 14.257061958312988 ], [ 0, 9.153955459594728, 10.902459144592283 ], [ -0.1210843175649643, 2.8314931392669678, 17.47852897644043 ], [ 0.05158597230911255, 6.147808551788331, 17.456806182861328 ], [ -0.003029206302016973, 9.409577369689941, 14.14945983886719 ], [ 3.354602575302124, 2.767399787902832, 10.902459144592285 ], [ 3.354602575302124, 5.960677623748779, 10.902459144592285 ], [ 3.354602575302124, 9.153955459594728, 7.547856330871581 ], [ 3.354602575302124, 2.767399787902832, 14.257061004638672 ], [ 3.354602575302124, 5.960677623748779, 14.257061958312988 ], [ 3.354602575302124, 9.153955459594728, 10.902459144592283 ], [ 3.4769604206085205, 2.830935001373291, 17.478429794311523 ], [ 3.3009934425354, 6.148728847503662, 17.457225799560547 ], [ 3.3575437068939205, 9.409610748291016, 14.149556159973143 ], [ 6.709205627441406, 2.767399787902832, 10.902459144592285 ], [ 6.709205627441406, 5.960677623748779, 10.902459144592285 ], [ 6.709205627441406, 9.153955459594728, 7.547856330871581 ], [ 6.709205627441406, 2.767399787902832, 14.257061004638672 ], [ 6.709205627441406, 5.960677623748779, 14.257061958312988 ], [ 6.709205627441406, 9.153955459594728, 10.902459144592283 ], [ 6.70924425125122, 2.9651246070861816, 17.517187118530273 ], [ 6.708490848541259, 6.048313617706299, 17.436500549316406 ], [ 6.708798408508301, 9.246556282043457, 14.158262252807617 ], [ 0, 0, 14.257061958312988 ], [ 0, 0, 17.611663818359375 ], [ -0.6540906429290771, 0.14524024724960327, 20.27606964111328 ], [ 3.354602575302124, 0, 14.257061958312988 ], [ 3.354602575302124, 0, 17.611663818359375 ], [ 4.008809566497803, 0.14520972967147827, 20.276060104370117 ], [ 6.709205627441406, 0, 14.257061958312988 ], [ 6.709205627441406, 0, 17.611663818359375 ], [ 6.709263324737549, 0.1696222871541977, 20.458484649658203 ], [ 1.6779506206512451, 4.394226551055908, 18.472238540649414 ], [ 1.678170084953308, 5.218153476715088, 20.251520156860348 ], [ 1.6771769523620605, 4.3236846923828125, 19.849140167236328 ] ], "chemical_formula_anonymous": "ABCD9E27", "chemical_formula_descriptive": "Bi27Au9C1H1O1", "chemical_formula_reduced": "Au9Bi27CHO", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "Bi", "C", "H", "O" ], "elements_ratios": [ 0.23076923076923078, 0.6923076923076923, 0.02564102564102564, 0.02564102564102564, 0.02564102564102564 ], "immutable_id": "oc20-2526403", "lattice_vectors": [ [ 10.06380844116211, 0, 0 ], [ 0, 11.921355247497559, -6.709205627441406 ], [ 0, 0, 33.54602813720703 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 39, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "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 } ], "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", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "C", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.232, "sites_coords": [ [ 1.68, 3.48, 18.91 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.590654
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 5.7, 10.21, 22.47 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
0.137029
[]
[]
[ { "cartesian_site_positions": [ [ 0, 3.14397853, 16.67346401 ], [ -0.00000289, 3.14358414, 21.26164347 ], [ 3.14360552, -1.3e-7, 21.26170714 ], [ 3.14397853, 0, 16.67346401 ], [ 0, 9.43193558, 16.67346401 ], [ -0.00000126, 9.43233184, 21.26164241 ], [ 3.14435706, 6.28795856, 21.2614859 ], [ 3.14397853, 6.28795705, 16.67346401 ], [ 6.28795705, 3.14397853, 16.67346401 ], [ 6.28795567, 3.1443353, 21.26165912 ], [ 9.43230606, 0.00000314, 21.26170821 ], [ 9.43193558, 0, 16.67346401 ], [ 6.28795705, 9.43193558, 16.67346401 ], [ 6.2879534, 9.43157968, 21.26166019 ], [ 9.43155528, 6.2879573, 21.26148234 ], [ 9.43193558, 6.28795705, 16.67346401 ], [ 3.14397853, 3.14397853, 14.45033548 ], [ 0.00000264, -0.00000289, 18.63177312 ], [ 3.14397853, 9.43193558, 14.45033548 ], [ 0.00000566, 6.28795793, 18.62898941 ], [ 9.43193558, 3.14397853, 14.45033548 ], [ 6.28796208, 0, 18.62786966 ], [ 9.43193558, 9.43193558, 14.45033548 ], [ 6.28795856, 6.28795479, 18.63236501 ], [ 0, 6.28795705, 14.45033548 ], [ 3.14392872, 3.14397022, 19.20816206 ], [ 0, 0, 14.45033548 ], [ 3.1439286, 9.43195557, 19.20813929 ], [ 6.28795705, 6.28795705, 14.45033548 ], [ 9.43194727, 3.14396809, 19.20814854 ], [ 6.28795705, 0, 14.45033548 ], [ 9.43195922, 9.43194752, 19.20815708 ] ], "chemical_formula_anonymous": "ABC2", "chemical_formula_descriptive": "K16Rb8Sb8", "chemical_formula_reduced": "K2RbSb", "dimension_types": [ 1, 1, 0 ], "elements": [ "K", "Rb", "Sb" ], "elements_ratios": [ 0.5, 0.25, 0.25 ], "immutable_id": "oc20-2530009", "lattice_vectors": [ [ 12.5759141, 0, 0 ], [ 0, 12.5759141, 0 ], [ 0, 0, 35.57005656 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rb" ], "concentration": [ 1 ], "mass": null, "name": "Rb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ], "system_name": "star" } ]
[ -55.1189462 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.1439785957336426, 3.1439785957336426, 20.996591567993164 ], [ 3.1439785957336426, 4.027324676513672, 21.506591796875 ], [ 3.1439785957336426, 2.2606325149536133, 21.506591796875 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N1H2", "chemical_formula_reduced": "H2N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-71", "lattice_vectors": [ [ 12.57591438293457, 0, 0 ], [ 0, 12.57591438293457, 0 ], [ 0, 0, 35.5700569152832 ] ], "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", "H", "H" ], "system_name": "H2Ngas" } ]
[ -15.036999999999999 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
H2Ngas + star -> H2Nstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 3.14, 3.14, 21 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.141953
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 1, 1, 1 ]
{ "shift": 0.311, "sites_coords": [ [ 10.64, 0.82, 26.12 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
3.137702
[]
[]
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[]
[]
[]
[]
[]
HNO2gas + star -> HNO2star
[ 0, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 1.68, 0.37, 19.29 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
1.478865
[]
[]
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[ -495.0687762 ]
[]
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[ -17.963 ]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, -1 ]
{ "shift": 0.152, "sites_coords": [ [ 1.18, 8.56, 25.36 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.002462
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[ -359.14207214 ]
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[ -10.759 ]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 2 ]
{ "shift": 0.1, "sites_coords": [ [ 1.27, 0.43, 18.93 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.507551
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[ -520.97757265 ]
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[ -10.759 ]
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[]
[]
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[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 1, 2 ]
{ "shift": 0.035, "sites_coords": [ [ 3.48, 4.52, 19.12 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.536176
[]
[]
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[ -277.24698557 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.241193771362305, 4.251131057739258, 18.644895553588867 ], [ 6.760094642639159, 4.7333173751831055, 20.93577766418457 ], [ 6.955352306365967, 4.537618160247803, 20.006006240844727 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "C1H1O1", "chemical_formula_reduced": "CHO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-8", "lattice_vectors": [ [ 9.249490737915039, 0, -0.8700897097587585 ], [ -4.162271022796631, 11.012948036193848, -1.1868494749069214 ], [ 0, 0, 31.56779670715332 ] ], "nelements": 3, "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 }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H", "O" ], "system_name": "CHOgas" } ]
[ -17.963 ]
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[]
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 1, 1 ]
{ "shift": 0, "sites_coords": [ [ 7.24, 4.25, 18.64 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-1.849274
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15.969892501831055 ], [ -1.6220774650573737, 9.672693252563475, 29.31039810180664 ], [ -1.2475950717926036, 10.148921012878416, 30.24361419677734 ], [ -1.2666766643524174, 8.392182350158691, 29.22416877746582 ] ], "chemical_formula_anonymous": "ABCD72E72", "chemical_formula_descriptive": "Ti72Ni72C1H1O1", "chemical_formula_reduced": "CHNi72OTi72", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Ni", "O", "Ti" ], "elements_ratios": [ 0.006802721088435374, 0.006802721088435374, 0.4897959183673469, 0.006802721088435374, 0.4897959183673469 ], "immutable_id": "oc20-630772", "lattice_vectors": [ [ 14.616233825683594, 0, 0 ], [ -7.308116912841797, 12.658029556274414, 5.402706623077393 ], [ 0, 0, 37.818946838378906 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 147, "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": [ "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", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "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", "H", "O" ], "system_name": "CHOstar" } ]
[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 1, 0, 2 ]
{ "shift": 0.023, "sites_coords": [ [ -1.42, 9.32, 29.36 ] ], "top": false }
oc20-is2re_all_val_ood_both_data
-0.197088
[]
[]
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[ -240.99953745 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5278496742248535, 7.15026044845581, 26.950698852539062 ], [ 7.339632987976075, 7.564050197601318, 27.919332504272464 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1H1", "chemical_formula_reduced": "CH", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-6", "lattice_vectors": [ [ 8.25909423828125, 0, 0 ], [ 4.129547119140625, 11.920975685119629, 3.3717610836029053 ], [ 0, 0, 40.46113204956055 ] ], "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": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "H" ], "system_name": "CHgas" } ]
[ -10.759 ]
[]
[]
[]
[]
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1 ], "elements": [ "C", "H", "Ni", "S", "Se" ], "elements_ratios": [ 0.016129032258064516, 0.016129032258064516, 0.3225806451612903, 0.3225806451612903, 0.3225806451612903 ], "immutable_id": "oc20-2585788", "lattice_vectors": [ [ 8.25909423828125, 0, 0 ], [ 4.129547119140625, 11.920975685119629, 3.3717610836029053 ], [ 0, 0, 40.46113204956055 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 62, "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": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "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", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "C", "H" ], "system_name": "CHstar" } ]
[]
[]
[]
[]
[]
CHgas + star -> CHstar
[ 2, 2, 1 ]
{ "shift": 0.088, "sites_coords": [ [ 7.53, 7.15, 26.95 ] ], "top": true }
oc20-is2re_all_val_ood_both_data
-0.916349
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[]
[]
[]
[]
[]
CHOgas + star -> CHOstar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 7.06, 11, 20.12 ] ], "top": true }