Datasets:
Entalpic
/
LeMat-Cat-OC20

Dataset card Data Studio Files
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oc20
H3 C1 N2 + Ca18 P18 -> Ca18 P18 H3 C1 N2
null
null
[]
[]
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[]
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oc20
H4 N2 + V72 Ga16 Sn8 -> V72 Ga16 Sn8 H4 N2
null
null
[]
[]
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{ "shift": 0.199, "sites_coords": [ [ 2.45, 8.94, 19.43 ] ], "top": true }
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oc20
C1 O1 + Sc16 Cu48 -> Sc16 Cu48 C1 O1
null
null
[]
[]
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[]
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[ 1, 1, 1 ]
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oc20
H3 C2 O1 + Ca12 Sb24 -> Ca12 Sb24 H3 C2 O1
null
null
[]
[]
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[ null ]
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[]
[ { "cartesian_site_positions": [ [ 9.409153938293457, 4.91707181930542, 19.046817779541016 ], [ 9.695945739746092, 6.3911213874816895, 19.282039642333984 ], [ 10.2012300491333, 3.282788753509522, 20.6004695892334 ], [ 10.252443313598635, 6.697107791900636, 20.143192291259762 ], [ 9.341334342956543, 7.122787952423096, 18.586471557617184 ], [ 9.879759788513182, 3.946075201034546, 19.969907760620117 ] ], "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": [ [ 9.63552474975586, 0, -3.973308801651001 ], [ 4.776340484619141, 8.667641639709473, -5.163475513458252 ], [ 0, 0, 38.659210205078125 ] ], "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" } ]
[ null ]
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[ null ]
[]
[]
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[]
[ 1, 2, 1 ]
{ "shift": 0, "sites_coords": [ [ 9.41, 4.92, 19.05 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Rh32 Se48 -> H3 Rh32 Se48 C2 O1
null
null
[]
[]
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{ "shift": 0.054, "sites_coords": [ [ 3.77, 11.39, 22.37 ] ], "top": true }
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oc20
N2 O3 + Ta36 Co12 S72 -> Ta36 Co12 S72 N2 O3
null
null
[]
[]
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[]
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[ 2, 1, 2 ]
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[]
[]
oc20
H3 C1 N2 + Sc27 Cu27 -> Sc27 Cu27 H3 C1 N2
null
null
[]
[]
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"Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "N", "N", "C", "H", "H", "H" ], "system_name": "H3 C1 N2star" } ]
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 6.53, 7.96, 21.28 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + P80 Se80 -> P80 H3 Se80 C1 N2
null
null
[]
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[ 1, 2, 2 ]
{ "shift": 0.009, "sites_coords": [ [ -10.58, 11.29, 12.9 ] ], "top": false }
[]
[]
oc20
C1 O1 + Cs24 Sn8 Te24 -> Cs24 Sn8 Te24 C1 O1
null
null
[]
[]
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{ "shift": 0.181, "sites_coords": [ [ 7.53, 7.77, 34.6 ] ], "top": true }
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oc20
H3 C1 N2 + V48 Si40 -> V48 Si40 H3 C1 N2
null
null
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{ "shift": 0.009, "sites_coords": [ [ 3.92, 3.69, 24.88 ] ], "top": false }
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oc20
H4 C2 + Hf24 Al36 Pd12 -> Hf24 Al36 Pd12 H4 C2
null
null
[]
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[ null ]
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[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.056, "sites_coords": [ [ 7.76, 2.05, 21.53 ], [ 6.38, 1.95, 21.14 ] ], "top": true }
[]
[]
oc20
C1 O1 + Sc36 Fe6 Sb12 -> Sc36 Fe6 Sb12 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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"Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "C", "O" ], "system_name": "C1 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 0, 1 ]
{ "shift": 0.102, "sites_coords": [ [ 3.56, 4.96, 18.71 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Co24 S24 -> Co24 H3 C2 S24 O1
null
null
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 3.65, 7.4, 16.72 ] ], "top": true }
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oc20
H4 C2 + Zr18 Se18 -> Zr18 H4 Se18 C2
null
null
[]
[]
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oc20
H4 N2 + Rb24 Hg48 -> Rb24 Hg48 H4 N2
null
null
[]
[]
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[]
oc20
H4 N2 + Al20 Cu60 -> Al20 Cu60 H4 N2
null
null
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[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 2.09, 6.8, 26.08 ] ], "top": false }
[]
[]
oc20
N2 O3 + Nb96 C48 -> Nb96 C48 N2 O3
null
null
[]
[]
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[ 0, 2, 1 ]
{ "shift": 0.085, "sites_coords": [ [ 5.46, 12.17, 20.78 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Hf32 Mo64 -> Hf32 Mo64 H3 C1 N2
null
null
[]
[]
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[ 1, 0, 1 ]
{ "shift": 0.127, "sites_coords": [ [ 6.16, 14.78, 21.98 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ti80 Si48 -> Ti80 Si48 H4 C2
null
null
[]
[]
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{ "shift": 0.125, "sites_coords": [ [ 2.61, 2.92, 28.3 ], [ 2.13, 4.27, 28.09 ] ], "top": false }
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[]
oc20
H3 C2 O1 + Al24 Co12 Ru12 -> Al24 Co12 Ru12 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.125, "sites_coords": [ [ -0.61, 4.47, 20.06 ] ], "top": true }
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oc20
H3 C2 O1 + Y16 Ni32 P32 -> Y16 Ni32 P32 H3 C2 O1
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oc20
H3 C1 N2 + Nb16 Al24 Ir8 -> Nb16 Al24 Ir8 H3 C1 N2
null
null
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oc20
H3 C1 N2 + Hf36 Zn36 -> Hf36 Zn36 H3 C1 N2
null
null
[]
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 1.66, 1.92, 23.18 ] ], "top": true }
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[]
oc20
C1 O1 + P24 Ir48 -> P24 Ir48 C1 O1
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 0.99, 4.4, 22.81 ] ], "top": true }
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oc20
H3 C1 N2 + In24 Pb12 S48 -> In24 H3 Pb12 C1 S48 N2
null
null
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{ "shift": 0.25, "sites_coords": [ [ 2.95, 5.15, 28.06 ] ], "top": true }
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oc20
H4 N2 + Y12 Co24 Si24 -> Y12 Co24 Si24 H4 N2
null
null
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[ 2, 1, 2 ]
{ "shift": 0.04, "sites_coords": [ [ 5.12, 4.3, 25.2 ] ], "top": false }
[]
[]
oc20
N2 O3 + Al96 Mo8 -> Al96 Mo8 N2 O3
null
null
[]
[]
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{ "shift": 0.023, "sites_coords": [ [ 1.88, 9.55, 24.38 ] ], "top": false }
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oc20
H3 C2 O1 + Mn24 Te24 -> Mn24 Te24 H3 C2 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 8.26, 3.39, 20.09 ] ], "top": true }
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oc20
H3 C1 N2 + P80 Os20 -> P80 Os20 H3 C1 N2
null
null
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[ null ]
[]
[]
[]
[]
[ 2, 1, -2 ]
{ "shift": 0.035, "sites_coords": [ [ 2.91, 11.45, 19.83 ] ], "top": false }
[]
[]
oc20
H4 N2 + Hf24 Sc8 -> Hf24 Sc8 H4 N2
null
null
[]
[]
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[ null ]
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[ null ]
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[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 6.79, 6.01, 18.99 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ta60 Ge36 -> Ta60 Ge36 H3 C2 O1
null
null
[]
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oc20
H3 C2 O1 + Bi96 Te72 -> Bi96 Te72 H3 C2 O1
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[ null ]
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[]
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[ 2, -1, 2 ]
{ "shift": 0.063, "sites_coords": [ [ 3.4, 37.44, 22 ] ], "top": false }
[]
[]
oc20
C1 O1 + Ta12 Ga36 -> Ta12 Ga36 C1 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 4.41, 0.97, 23.08 ] ], "top": true }
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oc20
N2 O3 + Sr16 P32 Os32 -> Sr16 P32 Os32 N2 O3
null
null
[]
[]
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[ 2, 0, 1 ]
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oc20
H3 C2 O1 + V18 S36 -> V18 H3 C2 S36 O1
null
null
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[]
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[ 1, 0, 1 ]
{ "shift": 0.221, "sites_coords": [ [ 0.38, 3.67, 19.37 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Zr16 Ga16 Pd32 -> Zr16 Ga16 Pd32 H3 C2 O1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 3.22, 5.53, 23.56 ] ], "top": true }
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oc20
H3 C2 O1 + Sc3 Ga120 Mo24 -> Sc3 Ga120 Mo24 H3 C2 O1
null
null
[]
[]
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C2 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 0, -1 ]
{ "shift": 0.11, "sites_coords": [ [ 8.1, 4.35, 35.14 ] ], "top": true }
[]
[]
oc20
C1 O1 + Cu48 P16 Se64 -> Cu48 P16 Se64 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.179, "sites_coords": [ [ 5.87, 1.88, 26.97 ] ], "top": true }
[]
[]
oc20
H4 N2 + Pd72 Pb48 S48 -> Pd72 H4 Pb48 S48 N2
null
null
[]
[]
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[]
[]
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[ 2, 0, 1 ]
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oc20
C1 O1 + Ni20 P40 -> Ni20 P40 C1 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[]
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[ 1, 2, 2 ]
{ "shift": 0.034, "sites_coords": [ [ 18.52, 3.41, 16.92 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Ag48 P16 Se64 -> Ag48 P16 H3 Se64 C1 N2
null
null
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[ 2, 0, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 12.94, 11.55, 23.03 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Al72 Mo27 -> Al72 Mo27 H3 C1 N2
null
null
[]
[]
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{ "shift": 0.042, "sites_coords": [ [ 6.15, 8.47, 22.82 ] ], "top": true }
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oc20
H3 C1 N2 + Re48 Mo10 -> Re48 Mo10 H3 C1 N2
null
null
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[]
oc20
H4 C2 + Sc24 Si24 -> Sc24 Si24 H4 C2
null
null
[]
[]
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[ 1, 1, 0 ]
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[]
[]
oc20
H4 N2 + Na20 Cl20 -> Na20 H4 N2 Cl20
null
null
[]
[]
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[]
[]
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[ 2, 2, 1 ]
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[]
oc20
H3 C2 O1 + Ga12 Cu12 Se24 -> Ga12 Cu12 H3 Se24 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.228, "sites_coords": [ [ 5.17, 4.42, 17.79 ] ], "top": true }
[]
[]
oc20
H4 N2 + W64 -> H4 W64 N2
null
null
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oc20
H4 N2 + Zr24 Rh40 -> Zr24 H4 Rh40 N2
null
null
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oc20
H4 C2 + Nb36 Pd6 Pt6 -> Nb36 Pd6 H4 Pt6 C2
null
null
[]
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[ null ]
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[ null ]
[]
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[ 2, 1, 0 ]
{ "shift": 0.041, "sites_coords": [ [ 6.7, 3.37, 19.56 ], [ 6.74, 2.05, 18.98 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Zr48 Bi48 -> Zr48 Bi48 H3 C1 N2
null
null
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{ "shift": 0.425, "sites_coords": [ [ 4.07, 10.97, 16.36 ] ], "top": true }
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oc20
H3 C1 N2 + Zn16 Ru32 W16 -> Zn16 Ru32 H3 W16 C1 N2
null
null
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[ 2, 1, 1 ]
{ "shift": 0.063, "sites_coords": [ [ 5.15, 9.27, 20.17 ] ], "top": true }
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oc20
H3 C2 O1 + Ni16 As32 -> Ni16 As32 H3 C2 O1
null
null
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oc20
H3 C2 O1 + Ni8 Sb24 -> Ni8 Sb24 H3 C2 O1
null
null
[]
[]
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[ null ]
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[]
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oc20
H3 C1 N2 + Hf48 Ga24 -> Hf48 Ga24 H3 C1 N2
null
null
[]
[]
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oc20
H3 C2 O1 + Pd8 Se48 Cl16 -> Pd8 H3 Se48 C2 Cl16 O1
null
null
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oc20
H3 C2 O1 + Sn20 S40 -> Sn20 H3 C2 S40 O1
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null
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[ 2, 1, 2 ]
{ "shift": 0.049, "sites_coords": [ [ 9.4, 7.47, 29.62 ] ], "top": false }
[]
[]
oc20
H4 N2 + Tc72 N24 -> Tc72 H4 N26
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 8.53, 4.98, 19.18 ] ], "top": true }
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oc20
H3 C2 O1 + Ni36 S40 -> Ni36 H3 C2 S40 O1
null
null
[]
[]
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[]
[]
[]
[]
[ 1, -2, 1 ]
{ "shift": 0.089, "sites_coords": [ [ 2.82, 2.05, 20.77 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + V24 Tc24 -> V24 Tc24 H3 C1 N2
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 1.51, 2.14, 20.41 ] ], "top": true }
[]
[]
oc20
H4 C2 + Nb16 Cu8 Te32 -> Nb16 Cu8 Te32 H4 C2
null
null
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[ 1, 2, 0 ]
{ "shift": 0.171, "sites_coords": [ [ 1.15, 7.33, 20.97 ], [ 1.42, 6.07, 20.32 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Cu54 S54 -> Cu54 H3 C2 S54 O1
null
null
[]
[]
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{ "shift": 0.5, "sites_coords": [ [ 3.68, 3.01, 24.46 ] ], "top": true }
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oc20
H3 C1 N2 + Ta48 N72 -> Ta48 H3 C1 N74
null
null
[]
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oc20
H3 C1 N2 + Ti32 N20 -> Ti32 H3 C1 N22
null
null
[]
[]
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[]
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{ "shift": 0.493, "sites_coords": [ [ 4.23, 4.06, 22.18 ] ], "top": true }
[]
[]
oc20
C1 O1 + Pb12 Cl48 -> Pb12 C1 Cl48 O1
null
null
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{ "shift": 0.124, "sites_coords": [ [ 0.45, 11.19, 28.47 ] ], "top": false }
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oc20
H4 N2 + K32 Se80 -> K32 H4 Se80 N2
null
null
[]
[]
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[]
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[ 0, 0, 1 ]
{ "shift": 0.169, "sites_coords": [ [ 5.72, 3.54, 28.29 ] ], "top": true }
[]
[]
oc20
C1 O1 + Rb40 Sb40 -> Rb40 Sb40 C1 O1
null
null
[]
[]
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{ "shift": 0.045, "sites_coords": [ [ 1.7, 5.2, 36.09 ] ], "top": false }
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oc20
H3 C2 O1 + Cr18 Fe18 As36 -> Cr18 Fe18 As36 H3 C2 O1
null
null
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{ "shift": 0.003, "sites_coords": [ [ 1.04, 2.82, 22.16 ] ], "top": false }
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oc20
H3 C1 N2 + V48 Fe16 -> V48 Fe16 H3 C1 N2
null
null
[]
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[]
[]
oc20
H4 N2 + Ca8 Pt40 -> Ca8 H4 Pt40 N2
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 1.03, 7.64, 21.3 ] ], "top": false }
[]
[]
oc20
C1 O1 + Ge12 Bi12 Pd72 -> Ge12 Bi12 Pd72 C1 O1
null
null
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[ 1, 0, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 0.67, 1.68, 23.69 ] ], "top": true }
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[]
oc20
C1 O1 + Al96 Tc24 -> Al96 Tc24 C1 O1
null
null
[]
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oc20
H4 N2 + Nb48 Ru8 Rh8 -> Nb48 Ru8 H4 Rh8 N2
null
null
[]
[]
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21.852357864379883 ], [ 5.203776836395264, 3.9184815883636475, 21.001712799072262 ], [ 4.370944023132324, 2.629167079925537, 21.64862823486328 ], [ 6.394096851348877, 1.614886999130249, 22.320817947387695 ], [ 7.165157318115234, 3.1486527919769287, 21.903411865234375 ] ], "chemical_formula_anonymous": "AB2C4D4E24", "chemical_formula_descriptive": "Nb48 Ru8 H4 Rh8 N2", "chemical_formula_reduced": "H2NNb24Rh4Ru4", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "Nb", "Rh", "Ru" ], "elements_ratios": [ 0.05714285714285714, 0.02857142857142857, 0.6857142857142857, 0.11428571428571428, 0.11428571428571428 ], "lattice_vectors": [ [ 10.407553672790527, 0, 0 ], [ 0, 10.407553672790527, 0 ], [ 0, 0, 31.222660064697266 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 70, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], 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} ]
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[]
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{ "shift": 0.125, "sites_coords": [ [ 5.2, 2.91, 21.13 ] ], "top": false }
[]
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oc20
H3 C1 N2 + Cu64 S32 -> Cu64 H3 C1 S32 N2
null
null
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[ 2, 2, 1 ]
{ "shift": 0.028, "sites_coords": [ [ 1.23, 4.26, 23.14 ] ], "top": true }
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oc20
H3 C2 O1 + Fe24 S30 -> Fe24 H3 C2 S30 O1
null
null
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{ "shift": 0.217, "sites_coords": [ [ 10, 8.88, 19.18 ] ], "top": false }
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oc20
H3 C1 N2 + K24 As8 Se32 -> K24 As8 H3 Se32 C1 N2
null
null
[]
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[]
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oc20
C1 O1 + Sr16 Ga16 Ge16 -> Sr16 Ga16 Ge16 C1 O1
null
null
[]
[]
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[ null ]
[]
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[ { "cartesian_site_positions": [ [ 2.1859052181243896, 5.234259128570556, 38.78943634033203 ], [ 2.185905218124389, 4.005908489227295, 39.50186538696288 ] ], "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": [ [ 8.743620872497559, 0, 0 ], [ -4.371810436248779, 7.572197437286377, 0 ], [ 0, 0, 58.03620529174805 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "O" ], "system_name": "C1 O1gas" } ]
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[ null ]
[]
[]
[]
[]
[ 0, 0, 1 ]
{ "shift": 0.129, "sites_coords": [ [ 2.19, 5.23, 38.79 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Hg32 S32 -> Hg32 H3 C2 S32 O1
null
null
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[ 2, 2, 1 ]
{ "shift": 0.047, "sites_coords": [ [ 3.73, 4.4, 17.02 ] ], "top": true }
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oc20
H3 C2 O1 + Nb32 N40 -> Nb32 H3 C2 N40 O1
null
null
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[ 1, 1, 2 ]
{ "shift": 0.053, "sites_coords": [ [ 2.56, 5.73, 20.03 ] ], "top": true }
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oc20
C1 O1 + Y20 Zn20 -> Y20 Zn20 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 9.37, 2.5, 25.45 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Sr8 Tl8 -> Sr8 Tl8 H3 C1 N2
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.0950756072998047, 2.0950756072998047, 17.87306785583496 ], [ 2.0950756072998047, 2.0950756072998047, 19.293067932128906 ], [ 2.0950756072998047, 2.0950756072998047, 20.7630672454834 ], [ 2.0950756072998047, 3.103888988494873, 21.119712829589844 ], [ 1.221417784690857, 1.59066903591156, 21.119712829589844 ], [ 2.968733549118042, 1.59066903591156, 21.119712829589844 ] ], "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": [ [ 8.380302429199219, 0, 0 ], [ 0, 8.380302429199219, 0 ], [ 0, 0, 29.3310604095459 ] ], "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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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.1, 2.1, 17.87 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Cs16 Mo8 S32 -> Cs16 Mo8 H3 C2 S32 O1
null
null
[]
[]
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[ null ]
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[]
[ { "cartesian_site_positions": [ [ 9.405671119689941, 5.808017253875732, 28.83466911315918 ], [ 9.47121524810791, 5.259172439575194, 30.2506046295166 ], [ 9.416814804077148, 6.865149021148682, 28.669599533081055 ], [ 9.46007251739502, 4.202040195465088, 30.415674209594727 ], [ 9.528497695922852, 5.929945945739746, 31.082279205322266 ], [ 9.329651832580566, 4.917831897735596, 27.730953216552734 ] ], "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": [ [ 10.450044631958008, 0, 0 ], [ 0, 13.302023887634277, -7.484336853027344 ], [ 0, 0, 44.90602111816406 ] ], "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, "sites_coords": [ [ 9.33, 4.92, 27.73 ] ], "top": true }
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oc20
C1 O1 + Hf60 Si36 -> Hf60 Si36 C1 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.147, "sites_coords": [ [ 0.74, 12.26, 21.53 ] ], "top": false }
[]
[]
oc20
H4 C2 + Mo48 Pb8 S64 -> Mo48 H4 Pb8 C2 S64
null
null
[]
[]
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[ 1, 0, 1 ]
{ "shift": 0.213, "sites_coords": [ [ 5.35, 5.2, 27.95 ], [ 4.87, 6.54, 27.66 ] ], "top": true }
[]
[]
oc20
H4 C2 + Hf40 Ir40 -> Hf40 Ir40 H4 C2
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.05, "sites_coords": [ [ 6.34, 0.84, 25.08 ], [ 7.22, 1.55, 24.18 ] ], "top": false }
[]
[]
oc20
H4 N2 + Nb32 Cr8 S64 -> Nb32 Cr8 H4 S64 N2
null
null
[]
[]
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{ "shift": 0.029, "sites_coords": [ [ 8.05, 6.49, 22.88 ] ], "top": true }
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oc20
H4 C2 + Fe36 Pt36 -> Fe36 H4 Pt36 C2
null
null
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[ 1, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 1.42, 1.32, 22.24 ], [ 0.36, 1.32, 21.26 ] ], "top": false }
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oc20
H3 C2 O1 + Sb32 Te32 Os32 -> Sb32 Te32 Os32 H3 C2 O1
null
null
[]
[]
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[ 1, 0, -2 ]
{ "shift": 0.084, "sites_coords": [ [ 0.91, 6.45, 23.42 ] ], "top": true }
[]
[]
oc20
C1 O1 + Ta24 Zn28 -> Ta24 Zn28 C1 O1
null
null
[]
[]
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[ 1, 0, 1 ]
{ "shift": 0.047, "sites_coords": [ [ 5.2, 4.12, 20.78 ] ], "top": false }
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oc20
C1 O1 + Ti72 P24 -> Ti72 P24 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.152, "sites_coords": [ [ 4.28, 5.15, 19.31 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Co24 Sn24 -> Co24 Sn24 H3 C1 N2
null
null
[]
[]
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[ null ]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.13, 7.7, 21.29 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Al90 Cr14 -> Al90 Cr14 H3 C2 O1
null
null
[]
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"system_name": "H3 C2 O1star" } ]
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{ "shift": 0.056, "sites_coords": [ [ 2.44, 5.31, 21.75 ] ], "top": false }
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oc20
H3 C2 O1 + V48 In24 C24 -> V48 In24 H3 C26 O1
null
null
[]
[]
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[ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "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", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 2, -1, 2 ]
{ "shift": 0.164, "sites_coords": [ [ 4.7, 2.84, 19.65 ] ], "top": true }
[]
[]
oc20
H4 C2 + Nb12 As24 -> Nb12 As24 H4 C2
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.7661714553833003, 5.482985973358154, 18.897315979003903 ], [ 4.976855278015137, 5.04047966003418, 18.24649429321289 ], [ 3.408756017684936, 4.855627059936523, 19.68695259094238 ], [ 3.8501617908477783, 6.383274078369141, 19.46939659118652 ], [ 5.396340370178223, 4.12916374206543, 18.61849594116211 ], [ 5.8377461433410645, 5.656810283660889, 18.400941848754883 ] ], "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": [ [ 10.1001615524292, 0, 0.3522261679172516 ], [ 0.9679740071296692, 8.579419136047363, -0.7060534358024597 ], [ 0, 0, 31.247562408447266 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
[ null ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.6214733123779295, 1.1849979162216187, 12.11903667449951 ], [ 2.7051467895507812, 3.32985258102417, 14.575839042663572 ], [ 3.7888205051422115, 5.474707603454591, 17.032640457153317 ], [ 5.035918712615967, 2.4779539108276367, 14.291486740112303 ], [ 1.0695116519927976, 4.622808933258057, 16.572175979614258 ], [ 3.9522449970245357, 0.3330991268157959, 11.83468437194824 ], [ 3.754197597503662, 2.085888624191284, 17.60278511047363 ], [ 2.5548243522644043, 6.375598430633545, 11.983126640319822 ], [ 3.6384978294372563, 8.520453453063965, 14.439929008483885 ], [ 1.2198342084884644, 1.5770632028579714, 19.164888381958008 ], [ 5.0705413818359375, 5.866772651672364, 13.721343040466307 ], [ 1.1041345596313474, 8.011627197265625, 16.002033233642578 ], [ 6.671554088592529, 1.1849979162216187, 12.29514980316162 ], [ 7.75522756576538, 3.32985258102417, 14.751952171325682 ], [ 8.83890151977539, 5.474707603454591, 17.20875358581543 ], [ 10.085999488830566, 2.4779539108276367, 14.467599868774412 ], [ 6.119592189788818, 4.622808933258057, 16.748289108276367 ], [ 9.002326011657713, 0.3330991268157959, 12.010797500610352 ], [ 8.804278373718262, 2.085888624191284, 17.77889823913574 ], [ 7.604905128479004, 6.375598430633545, 12.159239768981932 ], [ 8.688578605651855, 8.520453453063965, 14.616042137145994 ], [ 6.269914627075194, 1.5770632028579714, 19.341001510620117 ], [ 10.120622634887694, 5.866772651672364, 13.897456169128416 ], [ 6.154215335845947, 8.011627197265625, 16.178146362304688 ], [ 1.4058716297149656, 3.8711276054382324, 12.272730827331543 ], [ 2.4895451068878174, 6.015982627868652, 14.729533195495604 ], [ 3.5732188224792476, 8.160837173461914, 17.186336517333984 ], [ 1.2851132154464724, 1.936679005622864, 16.418481826782227 ], [ 2.3687868118286133, 4.081533908843994, 18.875284194946286 ], [ 1.1694135665893552, 8.371243476867676, 13.255625724792479 ], [ 6.455952167510985, 3.8711276054382324, 12.44884395599365 ], [ 7.539626121520995, 6.015982627868652, 14.905646324157713 ], [ 8.623299598693848, 8.160837173461914, 17.36244964599609 ], [ 6.335193634033202, 1.936679005622864, 16.594594955444336 ], [ 7.418867588043212, 4.081533908843994, 19.051397323608395 ], [ 6.219494342803955, 8.371243476867676, 13.431738853454588 ], [ 3.7661714553833003, 5.482985973358154, 18.897315979003903 ], [ 4.976855278015137, 5.04047966003418, 18.24649429321289 ], [ 3.408756017684936, 4.855627059936523, 19.68695259094238 ], [ 3.8501617908477783, 6.383274078369141, 19.46939659118652 ], [ 5.396340370178223, 4.12916374206543, 18.61849594116211 ], [ 5.8377461433410645, 5.656810283660889, 18.400941848754883 ] ], "chemical_formula_anonymous": "AB2C6D12", "chemical_formula_descriptive": "Nb12 As24 H4 C2", "chemical_formula_reduced": "As12CH2Nb6", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "H", "Nb" ], "elements_ratios": [ 0.5714285714285714, 0.047619047619047616, 0.09523809523809523, 0.2857142857142857 ], "lattice_vectors": [ [ 10.1001615524292, 0, 0.3522261679172516 ], [ 0.9679740071296692, 8.579419136047363, -0.7060534358024597 ], [ 0, 0, 31.247562408447266 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 42, "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": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 1, -2 ]
{ "shift": 0.046, "sites_coords": [ [ 3.77, 5.48, 18.9 ], [ 4.98, 5.04, 18.25 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Al48 -> Al48 H3 C2 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.638286590576172, 2.686160087585449, 23.44046592712402 ], [ 6.130239486694336, 2.068103551864624, 24.73907470703125 ], [ 5.728264331817626, 3.7405259609222417, 23.281982421875 ], [ 6.040261745452881, 1.013737678527832, 24.897558212280273 ], [ 6.566526412963867, 2.687390089035034, 25.494745254516598 ], [ 5.059289455413818, 1.8643031120300293, 22.437612533569336 ] ], "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": [ [ 7.479542255401611, 0, -4.318315505981445 ], [ 0, 9.367694854736328, -5.757754325866699 ], [ 0, 0, 40.30427932739258 ] ], "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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[]
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oc20
H3 C2 O1 + V48 Os16 -> V48 Os16 H3 C2 O1
null
null
[]
[]
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6.002059459686279, 21.628580093383786 ] ], "chemical_formula_anonymous": "AB2C3D16E48", "chemical_formula_descriptive": "V48 Os16 H3 C2 O1", "chemical_formula_reduced": "C2H3OOs16V48", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "Os", "V" ], "elements_ratios": [ 0.02857142857142857, 0.04285714285714286, 0.014285714285714285, 0.22857142857142856, 0.6857142857142857 ], "lattice_vectors": [ [ 8.488194465637207, 0, 0 ], [ 0, 12.004118919372559, 0 ], [ 0, 0, 33.95277786254883 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 70, "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": [ "Os" ], "concentration": [ 1 ], "mass": null, "name": "Os", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "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", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
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[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 6.99, 6, 21.63 ] ], "top": true }
[]
[]
oc20
H4 C2 + Co48 -> Co48 H4 C2
null
null
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[ 2, -1, 2 ]
{ "shift": 0.125, "sites_coords": [ [ 1.47, 4.97, 20.87 ], [ 2.46, 4.26, 20.1 ] ], "top": false }
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oc20
H3 C1 N2 + Si72 C72 -> Si72 H3 C73 N2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.122, "sites_coords": [ [ 6.07, 18.09, 19.49 ] ], "top": false }
[]
[]
oc20
H4 N2 + Bi27 -> Bi27 H4 N2
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, -2 ]
{ "shift": 0, "sites_coords": [ [ 3.63, 8.35, 20.39 ] ], "top": true }
[]
[]
oc20
C1 O1 + Cs12 Au12 -> Cs12 Au12 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 2.31, 6.16, 27.46 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Ag48 Pd16 -> Ag48 Pd16 H3 C2 O1
null
null
[]
[]
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