Datasets:
Entalpic
/
LeMat-Cat-OC20

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oc20
H3 C2 O1 + Ga40 Pt40 -> Ga40 H3 Pt40 C2 O1
null
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{ "shift": 0.033, "sites_coords": [ [ 9, 3.6, 23.12 ] ], "top": true }
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oc20
H4 N2 + Re24 N24 -> Re24 H4 N26
null
null
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.04, 2.04, 19.58 ] ], "top": true }
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oc20
H3 C2 O1 + Cs20 H20 -> Cs20 H23 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[ null ]
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[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 4.7, 12.16, 20.8 ] ], "top": true }
[]
[]
oc20
C1 O1 + Nb36 In6 Se48 -> Nb36 In6 Se48 C1 O1
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null
[]
[]
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[ null ]
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[ null ]
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[ null ]
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[ 1, 1, 0 ]
{ "shift": 0.412, "sites_coords": [ [ 1.76, 16.34, 18.69 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ta48 Ru16 -> Ta48 Ru16 H3 C2 O1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 6.87, 9.71, 23.6 ] ], "top": true }
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[]
oc20
H3 C2 O1 + Sb44 S72 -> Sb44 H3 C2 S72 O1
null
null
[]
[]
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[ 1, 1, 2 ]
{ "shift": 0.073, "sites_coords": [ [ 9.49, 7.13, 35.98 ] ], "top": true }
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oc20
H3 C1 N2 + Zr24 Cu12 -> Zr24 Cu12 H3 C1 N2
null
null
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{ "shift": 0.105, "sites_coords": [ [ 4.99, 3.33, 24.21 ] ], "top": true }
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oc20
H3 C2 O1 + Zr36 Si72 -> Zr36 Si72 H3 C2 O1
null
null
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oc20
H3 C2 O1 + Ca12 P36 -> Ca12 P36 H3 C2 O1
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null
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oc20
H4 C2 + Ta18 S36 -> Ta18 H4 C2 S36
null
null
[]
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[ 1, 0, 2 ]
{ "shift": 0.447, "sites_coords": [ [ 3.07, 10.5, 20.02 ], [ 4.1, 11.33, 19.43 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Y36 Cu36 -> Y36 Cu36 H3 C2 O1
null
null
[]
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oc20
H3 C2 O1 + Nb40 Ge32 -> Nb40 Ge32 H3 C2 O1
null
null
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{ "shift": 0.167, "sites_coords": [ [ 8.15, 7.23, 22.57 ] ], "top": true }
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oc20
H3 C1 N2 + Ti30 Al66 -> Ti30 Al66 H3 C1 N2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 5.58, 4.06, 24.01 ] ], "top": false }
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oc20
H3 C2 O1 + Ni36 Te36 -> Ni36 Te36 H3 C2 O1
null
null
[]
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oc20
H4 C2 + Zr32 Rh32 -> Zr32 H4 Rh32 C2
null
null
[]
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oc20
H3 C2 O1 + Nb54 -> Nb54 H3 C2 O1
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oc20
H3 C1 N2 + Na16 Sb16 S32 -> Na16 Sb16 H3 C1 S32 N2
null
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[]
oc20
N2 O3 + V36 Mo12 -> V36 Mo12 N2 O3
null
null
[]
[]
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[ null ]
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[ null ]
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{ "shift": 0.042, "sites_coords": [ [ 8.03, 4.63, 22.3 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Nb36 Ga24 -> Nb36 Ga24 H3 C1 N2
null
null
[]
[]
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[ { "cartesian_site_positions": [ [ 8.78808307647705, 2.473152637481689, 21.682830810546875 ], [ 9.803685188293457, 2.473152637481689, 22.67527961730957 ], [ 10.855048179626465, 2.473152637481689, 23.70267105102539 ], [ 11.110125541687012, 3.481966018676758, 23.95193290710449 ], [ 10.499520301818848, 1.9687460660934446, 24.576784133911133 ], [ 11.720730781555176, 1.9687460660934446, 23.327081680297848 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "H3 C1 N2", "chemical_formula_reduced": "CH3N2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "N" ], "elements_ratios": [ 0.16666666666666666, 0.5, 0.3333333333333333 ], "lattice_vectors": [ [ 9.892610549926758, 0, 0 ], [ 9.892610549926758, 9.892610549926758, 3.5526044368743896 ], [ 0, 0, 31.973440170288086 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "C", "H", "H", "H" ], "system_name": "H3 C1 N2gas" } ]
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oc20
H3 C1 N2 + Ti10 Re48 -> Ti10 Re48 H3 C1 N2
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[]
oc20
C1 O1 + Zr18 Rh54 -> Zr18 Rh54 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 3.49, 7.07, 24.62 ] ], "top": false }
[]
[]
oc20
C1 O1 + Cu48 S48 -> Cu48 C1 S48 O1
null
null
[]
[]
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oc20
H3 C1 N2 + Y12 Ti24 S48 -> Y12 Ti24 H3 C1 S48 N2
null
null
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[ 1, 2, 0 ]
{ "shift": 0.005, "sites_coords": [ [ 2.11, 8.49, 19.81 ] ], "top": true }
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oc20
H3 C1 N2 + Al12 Sb12 -> Al12 Sb12 H3 C1 N2
null
null
[]
[]
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[]
[]
oc20
H3 C2 O1 + Ti36 Tc36 -> Ti36 Tc36 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[ 2, 1, 0 ]
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[]
[]
oc20
H4 N2 + Si48 Ru32 -> Si48 Ru32 H4 N2
null
null
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[ 1, 1, 0 ]
{ "shift": 0.037, "sites_coords": [ [ 5.71, 14.48, 20.64 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + V72 Ga36 C36 -> V72 Ga36 H3 C38 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.028, "sites_coords": [ [ 3.75, 5.16, 18.31 ] ], "top": true }
[]
[]
oc20
H4 N2 + Sr20 Se20 -> Sr20 H4 Se20 N2
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 2.26, 4.4, 19.64 ] ], "top": true }
[]
[]
oc20
N2 O3 + Ca80 In30 -> Ca80 In30 N2 O3
null
null
[]
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[ 1, 2, 2 ]
{ "shift": 0.039, "sites_coords": [ [ -10.39, 8.72, 18.92 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Hf48 Mn48 Si48 -> Hf48 Mn48 Si48 H3 C2 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 0, 1, 0 ]
{ "shift": 0.184, "sites_coords": [ [ 2.76, 4.69, 27.9 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Ni96 Mo24 -> Ni96 Mo24 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.05, "sites_coords": [ [ 1.99, 8.97, 23.26 ] ], "top": false }
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oc20
N2 O3 + Ca24 N16 -> Ca24 N18 O3
null
null
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{ "shift": 0.141, "sites_coords": [ [ 9.42, 3.19, 17.43 ] ], "top": true }
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oc20
H4 N2 + Ti48 V24 Ir24 -> Ti48 V24 Ir24 H4 N2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ -2.36, 7.6, 20.65 ] ], "top": true }
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oc20
H3 C2 O1 + Zr30 Te24 -> Zr30 Te24 H3 C2 O1
null
null
[]
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"Zr", "Zr", "Zr", "Zr", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
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oc20
H4 N2 + Hf16 Au48 -> Hf16 H4 Au48 N2
null
null
[]
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{ "shift": 0.312, "sites_coords": [ [ 2.44, 6.22, 22.02 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Sb24 Rh8 -> Sb24 H3 Rh8 C2 O1
null
null
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oc20
C1 O1 + Rh32 Pb64 -> Rh32 Pb64 C1 O1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 12.32, 2.05, 23.54 ] ], "top": false }
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oc20
N2 O3 + Na30 As24 -> Na30 As24 N2 O3
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 0, 1 ]
{ "shift": 0.124, "sites_coords": [ [ 1.92, 3.62, 22.89 ] ], "top": true }
[]
[]
oc20
H4 C2 + Nb36 W12 Se96 -> Nb36 H4 W12 Se96 C2
null
null
[]
[]
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"Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 0, 1 ]
{ "shift": 0.204, "sites_coords": [ [ 8.66, 13.45, 32.65 ], [ 8.66, 14.76, 32.05 ] ], "top": false }
[]
[]
oc20
H4 N2 + Co48 Si16 Ge32 -> Co48 Si16 Ge32 H4 N2
null
null
[]
[]
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{ "shift": 0.142, "sites_coords": [ [ 7.31, 8.01, 18.53 ] ], "top": false }
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oc20
H4 C2 + Ta24 Pd36 Ru36 -> Ta24 Pd36 Ru36 H4 C2
null
null
[]
[]
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[ 0, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 3.53, 9.55, 17.94 ], [ 2.37, 9.58, 17.08 ] ], "top": true }
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oc20
H4 C2 + Hf32 N24 -> Hf32 H4 C2 N24
null
null
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[ { "cartesian_site_positions": [ [ 2.203450918197632, 2.203450918197632, 23.272371292114258 ], [ 1.2072700262069702, 1.2072700262069702, 23.589202880859375 ], [ 1.9853373765945435, 3.1978683471679688, 23.60162925720215 ], [ 3.14096999168396, 2.0980594158172607, 23.777149200439453 ], [ 0.34990331530570984, 1.5624343156814573, 24.12177276611328 ], [ 1.5055359601974487, 0.46262538433074946, 24.297292709350586 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 C2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 9.095255851745605, 0, 0 ], [ 0, 9.095255851745605, 0 ], [ 0, 0, 36.60206604003906 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
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[ null ]
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[]
[]
[]
[ 0, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 2.2, 2.2, 23.27 ], [ 1.21, 1.21, 23.59 ] ], "top": false }
[]
[]
oc20
C1 O1 + Ca16 Cd8 Hg8 -> Ca16 Cd8 Hg8 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.505838394165039, 8.007203102111816, 18.583698272705078 ], [ 3.2158384323120117, 8.717203140258789, 19.58778953552246 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 11.002729415893555, 0, 0 ], [ 0, 11.002729415893555, 0 ], [ 0, 0, 31.12041664123535 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "O" ], "system_name": "C1 O1gas" } ]
[ null ]
[]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.51, 8.01, 18.58 ] ], "top": true }
[]
[]
oc20
H4 N2 + Ti24 Fe48 Ge24 -> Ti24 Fe48 Ge24 H4 N2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 2.91, 5.87, 20.04 ] ], "top": true }
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oc20
N2 O3 + Zr16 Al24 Cr8 -> Zr16 Al24 Cr8 N2 O3
null
null
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[ 2, 0, -1 ]
{ "shift": 0.093, "sites_coords": [ [ 9.43, 4.85, 19.61 ] ], "top": false }
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oc20
H4 N2 + Ca24 Pd12 Au12 -> Ca24 Pd12 H4 Au12 N2
null
null
[]
[]
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[]
[]
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[]
oc20
H3 C2 O1 + Ti24 V12 Ir12 -> Ti24 V12 Ir12 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 3.7939426898956308, 4.727829933166504, 21.543432235717773 ], [ 3.980736970901489, 6.152034282684327, 22.040573120117184 ], [ 4.190166950225831, 2.8867893218994145, 23.01505470275879 ], [ 4.289619445800781, 6.330367565155029, 23.049379348754883 ], [ 3.803348064422608, 6.9762659072875985, 21.381729125976562 ], [ 4.029356479644775, 3.6339900493621826, 22.41778564453125 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "H3 C2 O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "lattice_vectors": [ [ 8.78979778289795, 0, 0 ], [ -4.394898891448975, 7.612188339233398, 0 ], [ 0, 0, 32.295780181884766 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1gas" } ]
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], "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": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
[ null ]
[]
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 3.79, 4.73, 21.54 ] ], "top": true }
[]
[]
oc20
N2 O3 + Mn27 Pd27 -> Mn27 Pd27 N2 O3
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oc20
H3 C2 O1 + Y16 Si20 Rh36 -> Y16 Si20 H3 Rh36 C2 O1
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[ null ]
[]
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[ 1, 0, 1 ]
{ "shift": 0.08, "sites_coords": [ [ 11.48, 9.57, 22.95 ] ], "top": true }
[]
[]
oc20
H4 N2 + Ti100 Sb60 -> Ti100 Sb60 H4 N2
null
null
[]
[]
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[]
[]
oc20
H4 C2 + Y16 Al8 -> Y16 Al8 H4 C2
null
null
[]
[]
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[ null ]
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[ 1, 1, 1 ]
{ "shift": 0.198, "sites_coords": [ [ 10.15, 7.08, 19.93 ], [ 9.09, 8.01, 20.23 ] ], "top": true }
[]
[]
oc20
H4 N2 + Sr16 Ag32 Sn32 -> Sr16 Ag32 Sn32 H4 N2
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 5.78, 12.92, 18.5 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ca16 Ni80 H8 -> Ca16 Ni80 H12 C2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.086, "sites_coords": [ [ 6.08, 1.56, 21 ], [ 4.8, 1.32, 20.36 ] ], "top": false }
[]
[]
oc20
N2 O3 + K24 S60 -> K24 S60 N2 O3
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.067, "sites_coords": [ [ 5.38, 12.79, 20.71 ] ], "top": true }
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oc20
H3 C2 O1 + Ti48 Sb16 -> Ti48 Sb16 H3 C2 O1
null
null
[]
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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": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "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", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
[ null ]
[]
[]
[]
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[ 0, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 7.48, 3.31, 21.1 ] ], "top": false }
[]
[]
oc20
C1 O1 + Rb40 -> Rb40 C1 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, -2, 2 ]
{ "shift": 0.042, "sites_coords": [ [ 36.05, 10.58, 30.12 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + H54 Pd72 -> H57 Pd72 C1 N2
null
null
[]
[]
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[ 2, 0, -1 ]
{ "shift": 0.096, "sites_coords": [ [ 6.94, 4.34, 17.28 ] ], "top": false }
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oc20
H4 C2 + Ti40 Se38 -> Ti40 H4 Se38 C2
null
null
[]
[]
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"H4 C2star" } ]
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[]
oc20
H3 C2 O1 + Ca12 Ge24 Ir24 -> Ca12 Ge24 Ir24 H3 C2 O1
null
null
[]
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[ 1, 0, 2 ]
{ "shift": 0.042, "sites_coords": [ [ 1.94, 9.24, 33.38 ] ], "top": true }
[]
[]
oc20
C1 O1 + Cs8 Hg8 Cl24 -> Cs8 Hg8 C1 Cl24 O1
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oc20
H4 N2 + Nb36 Au12 -> Nb36 H4 Au12 N2
null
null
[]
[]
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[ 1, 2, 2 ]
{ "shift": 0.083, "sites_coords": [ [ 7.52, 7.69, 18.94 ] ], "top": true }
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oc20
H3 C2 O1 + Hf24 Ni63 -> Hf24 Ni63 H3 C2 O1
null
null
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[ 1, 1, -1 ]
{ "shift": 0.14, "sites_coords": [ [ 7.85, 5.78, 20.88 ] ], "top": true }
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[]
oc20
H3 C1 N2 + P24 Pd72 -> P24 Pd72 H3 C1 N2
null
null
[]
[]
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[ 1, 2, 0 ]
{ "shift": 0.049, "sites_coords": [ [ 13.29, 9.6, 18.61 ] ], "top": false }
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[]
oc20
N2 O3 + V36 Ru12 -> V36 Ru12 N2 O3
null
null
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 2.44, 6.29, 20.74 ] ], "top": true }
[]
[]
oc20
H4 N2 + Al54 Os36 -> Al54 Os36 H4 N2
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0.25, "sites_coords": [ [ 7.15, 11.76, 15.05 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ga24 Cl56 -> Ga24 H3 C2 Cl56 O1
null
null
[]
[]
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{ "shift": 0.399, "sites_coords": [ [ 3.34, 11.72, 30.17 ] ], "top": false }
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oc20
H4 N2 + Ca32 P16 N48 -> Ca32 P16 H4 N50
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.064, "sites_coords": [ [ 4.64, 2.26, 19.82 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Nb18 Ni54 -> Nb18 Ni54 H3 C1 N2
null
null
[]
[]
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oc20
H3 C2 O1 + Pd28 Se16 -> Pd28 H3 Se16 C2 O1
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 0.07720733433961856, 6.466533184051515, 24.073040008544925 ], [ 0.3221763074398042, 5.857378959655762, 25.443923950195312 ], [ 0.12376260757446308, 7.527581214904785, 23.9430046081543 ], [ 0.2756209969520567, 4.796330451965332, 25.57395935058594 ], [ 0.5411767959594724, 6.489614963531494, 26.278919219970703 ], [ -0.21342891454696652, 5.627490997314453, 22.964916229248047 ] ], "chemical_formula_anonymous": "AB2C3", "chemical_formula_descriptive": "H3 C2 O1", "chemical_formula_reduced": "C2H3O", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H", "O" ], "elements_ratios": [ 0.3333333333333333, 0.5, 0.16666666666666666 ], "lattice_vectors": [ [ 8.659311294555664, 0, -2.315746545791626 ], [ -4.329655647277832, 10.427175521850586, -3.3239333629608154 ], [ 0, 0, 35.854454040527344 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1gas" } ]
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{ "shift": 0.202, "sites_coords": [ [ -0.21, 5.63, 22.96 ] ], "top": false }
[]
[]
oc20
H4 N2 + H96 S32 -> H100 S32 N2
null
null
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1.2514349222183228, 23.71851921081543 ] ], "chemical_formula_anonymous": "AB16C50", "chemical_formula_descriptive": "H100 S32 N2", "chemical_formula_reduced": "H50NS16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "S" ], "elements_ratios": [ 0.746268656716418, 0.014925373134328358, 0.23880597014925373 ], "lattice_vectors": [ [ 12.7496919631958, 0, 0 ], [ 0, 13.083039283752441, 5.338441848754883 ], [ 0, 0, 37.36909103393555 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 134, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H", "H", "H", "H", "H", 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[]
[]
[]
[ 0, 1, 1 ]
{ "shift": 0.232, "sites_coords": [ [ 5.93, 2.22, 23.33 ] ], "top": true }
[]
[]
oc20
H4 C2 + Ca36 Pb12 -> Ca36 H4 Pb12 C2
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 3.66, 0.44, 23.03 ], [ 3.66, 1.67, 22.29 ] ], "top": true }
[]
[]
oc20
C1 O1 + Sc32 Zn16 S64 -> Sc32 Zn16 C1 S64 O1
null
null
[]
[]
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[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.06, "sites_coords": [ [ 5.04, 2.06, 21.23 ] ], "top": false }
[]
[]
oc20
H4 N2 + Ga24 Pt12 -> Ga24 H4 Pt12 N2
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 0, 2.47, 21.99 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Hf60 Si36 -> Hf60 Si36 H3 C2 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.121, "sites_coords": [ [ 4.15, 13.98, 23.3 ] ], "top": true }
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oc20
H4 C2 + Na12 Cr24 S48 -> Na12 Cr24 H4 C2 S48
null
null
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[ 1, 2, 1 ]
{ "shift": 0.197, "sites_coords": [ [ 11.26, 5.57, 17.32 ], [ 10.53, 6.81, 17.33 ] ], "top": true }
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[]
oc20
C1 O1 + Zr6 Nb6 Al36 -> Zr6 Nb6 Al36 C1 O1
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 6.75, 1.63, 22.49 ] ], "top": false }
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oc20
H3 C2 O1 + Mo60 As48 -> Mo60 As48 H3 C2 O1
null
null
[]
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[ 1, 1, 0 ]
{ "shift": 0.166, "sites_coords": [ [ 9.92, 7.41, 26.9 ] ], "top": false }
[]
[]
oc20
H4 C2 + Hf32 Ru16 Rh16 -> Hf32 Ru16 H4 Rh16 C2
null
null
[]
[]
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{ "shift": 0.125, "sites_coords": [ [ 2.14, 7.1, 25.97 ], [ 1.33, 7.91, 26.85 ] ], "top": true }
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oc20
H3 C1 N2 + Fe40 S50 -> Fe40 H3 C1 S50 N2
null
null
[]
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[ 2, 2, 1 ]
{ "shift": 0.158, "sites_coords": [ [ 7.91, 9.21, 32.73 ] ], "top": true }
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oc20
C1 O1 + Zr32 Ga48 -> Zr32 Ga48 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 0, 1, 1 ]
{ "shift": 0.011, "sites_coords": [ [ 6.15, 0.57, 31.42 ] ], "top": true }
[]
[]
oc20
H4 C2 + Y6 Ni24 P12 -> Y6 Ni24 P12 H4 C2
null
null
[]
[]
[ { "cartesian_site_positions": [ [ 0.446319401264191, 6.450511932373047, 16.15523338317871 ], [ 3.4533152580261235, 1.644317626953125, 11.608365058898926 ], [ 1.9498172998428343, 4.047414779663086, 13.88179874420166 ], [ 2.9477226734161377, 6.022706508636474, 12.45379638671875 ], [ 1.4442247152328491, 8.425803184509277, 14.7272310256958 ], [ 4.451220512390138, 3.6196093559265137, 10.180362701416016 ], [ -1.1188688278198244, 6.858963966369629, 11.784421920776365 ], [ -2.6223666667938232, 9.26206111907959, 14.057856559753418 ], [ 7.2325849533081055, 2.052769899368286, 16.579925537109375 ], [ 6.016408920288087, 3.211157083511352, 14.551173210144041 ], [ 4.512910842895509, 5.614253997802734, 16.824607849121094 ], [ 7.519906520843506, 0.808060050010681, 12.277738571166992 ], [ -1.1107255220413208, 4.633674144744873, 17.04596519470215 ], [ -1.4454923868179321, 9.439867973327637, 11.744263648986816 ], [ 0.39277228713035595, 2.230576992034912, 14.77253246307373 ], [ 4.504767417907715, 7.83954381942749, 11.563063621520996 ], [ 6.343032360076904, 0.6302528381347656, 14.59133243560791 ], [ 4.839534282684326, 3.033349990844726, 16.86476707458496 ], [ 4.290632247924805, 3.8167695999145503, 12.769706726074219 ], [ 2.7871346473693848, 6.219866752624512, 15.043140411376953 ], [ 5.794130325317384, 1.4136725664138792, 10.496272087097168 ], [ 0.606907546520233, 6.253351211547852, 13.565889358520506 ], [ -0.8965903520584108, 8.656448364257812, 15.839323043823242 ], [ 2.110405445098877, 3.8502542972564697, 11.292454719543455 ], [ 3.978633403778076, 4.221773147583008, 15.039219856262205 ], [ 3.643866777420044, 9.02796745300293, 9.737517356872559 ], [ 5.482131481170653, 1.8186761140823364, 12.765786170959473 ], [ -0.5845914483070376, 8.251444816589355, 13.569809913635254 ], [ 1.253673195838928, 1.0421537160873413, 16.59807777404785 ], [ 0.9189064502716062, 5.8483476638793945, 11.296375274658203 ], [ 4.946986198425293, 5.56499719619751, 11.355839729309082 ], [ 3.443488359451295, 7.968094348907471, 13.629273414611816 ], [ 5.281753063201904, 0.7588030099868774, 16.657543182373047 ], [ -0.049446273595094584, 4.505124092102051, 14.979756355285646 ], [ -1.5529441833496096, 6.9082207679748535, 17.253190994262695 ], [ 1.454051613807678, 2.10202693939209, 12.70632266998291 ], [ 5.70536470413208, 6.236608982086181, 14.051414489746094 ], [ 4.201866626739503, 8.639705657958984, 16.324848175048828 ], [ -0.8078246116638184, 3.8335118293762207, 12.284180641174316 ], [ 1.8644044399261472, 3.8335118293762207, 16.955366134643555 ], [ 1.5296376943588255, 8.639705657958984, 11.653663635253906 ], [ 3.367902278900147, 1.4304149150848389, 14.68193244934082 ] ], "chemical_formula_anonymous": "AB2C4", "chemical_formula_descriptive": "Y6 Ni24 P12", "chemical_formula_reduced": "Ni4P2Y", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "P", "Y" ], "elements_ratios": [ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ], "lattice_vectors": [ [ 8.016687393188477, 0, -0.5061996579170227 ], [ -3.3417625427246094, 9.612388610839844, -0.7548350095748901 ], [ 0, 0, 29.039512634277344 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 42, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "Y", "Y", "Y", "Y", "Y", "Y" ], "system_name": "star" } ]
[ null ]
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.074, "sites_coords": [ [ -0.24, 5.51, 17.96 ], [ -1.45, 5.93, 18.61 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ge36 S72 -> Ge36 H3 C2 S72 O1
null
null
[]
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[ 1, 2, 2 ]
{ "shift": 0.065, "sites_coords": [ [ 15.69, 14.91, 27.91 ] ], "top": true }
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oc20
C1 O1 + Zr48 In24 Co48 -> Zr48 In24 Co48 C1 O1
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0.032, "sites_coords": [ [ 4.4, 1.74, 22.26 ] ], "top": true }
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oc20
C1 O1 + Fe18 Ni6 Sb48 -> Fe18 Ni6 Sb48 C1 O1
null
null
[]
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"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": [ "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": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "C", "O" ], "system_name": "C1 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 0, 1 ]
{ "shift": 0.182, "sites_coords": [ [ 6.58, 1.85, 22.95 ] ], "top": true }
[]
[]
oc20
C1 O1 + Al36 -> Al36 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.704967498779297, 6.6538286209106445, 20.69867706298828 ], [ 4.704967498779297, 6.6538286209106445, 22.11867713928223 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "C1 O1", "chemical_formula_reduced": "CO", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 8.468941688537598, 0, 0 ], [ -2.8229804039001465, 7.984594821929932, 0 ], [ 0, 0, 32.26935577392578 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "O" ], "system_name": "C1 O1gas" } ]
[ null ]
[]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 4.7, 6.65, 20.7 ] ], "top": true }
[]
[]
oc20
H4 N2 + Ca64 Al24 -> Ca64 Al24 H4 N2
null
null
[]
[]
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[ 2, 2, -1 ]
{ "shift": 0.039, "sites_coords": [ [ 15.53, 10.31, 24.02 ] ], "top": true }
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oc20
H4 C2 + Hf32 Cu16 -> Hf32 Cu16 H4 C2
null
null
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oc20
H3 C2 O1 + Ti24 Pt24 -> Ti24 H3 Pt24 C2 O1
null
null
[]
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[ 1, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 1.16, 2.07, 19.88 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ni16 P16 Se48 -> Ni16 P16 H3 Se48 C2 O1
null
null
[]
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oc20
H3 C2 O1 + Ti40 Re40 -> Ti40 Re40 H3 C2 O1
null
null
[]
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[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 10.41, 9.26, 24.54 ] ], "top": true }
[]
[]
oc20
H4 N2 + Hf72 Bi24 -> Hf72 Bi24 H4 N2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 2.63, 5.51, 27.9 ] ], "top": true }
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oc20
H4 N2 + Ti24 Al24 Pd48 -> Ti24 Al24 Pd48 H4 N2
null
null
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[ 2, 1, 1 ]
{ "shift": 0.129, "sites_coords": [ [ 3.99, 2.1, 19.62 ] ], "top": false }
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oc20
H3 C2 O1 + Ti40 Al40 -> Ti40 Al40 H3 C2 O1
null
null
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[ 2, 1, 2 ]
{ "shift": 0.05, "sites_coords": [ [ 5.39, 5.39, 26.04 ] ], "top": true }
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oc20
H4 N2 + Tl6 As6 Pt30 -> Tl6 As6 H4 Pt30 N2
null
null
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{ "shift": 0.153, "sites_coords": [ [ 2.05, 5.5, 24.24 ] ], "top": true }
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oc20
C1 O1 + Y24 Ga24 Rh48 -> Y24 Ga24 Rh48 C1 O1
null
null
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[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 6.51, 8.1, 20.82 ] ], "top": true }
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[]
oc20
N2 O3 + Ag40 Au40 -> Ag40 Au40 N2 O3
null
null
[]
[]
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[ 2, -1, 2 ]
{ "shift": 0.1, "sites_coords": [ [ 0.28, 4.47, 27.67 ] ], "top": true }
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oc20
H3 C1 N2 + Ta44 Al16 -> Ta44 Al16 H3 C1 N2
null
null
[]
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[]
[]
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[]
[]
oc20
H4 N2 + Nb40 Si24 -> Nb40 Si24 H4 N2
null
null
[]
[]
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[]
[]
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{ "shift": 0.25, "sites_coords": [ [ 6.15, 8.58, 19.78 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Mo24 Cl72 -> Mo24 H3 C2 Cl72 O1
null
null
[]
[]
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{ "shift": 0.017, "sites_coords": [ [ 7.65, 12.3, 33.77 ] ], "top": false }
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oc20
C1 O1 + P16 S56 -> P16 C1 S56 O1
null
null
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