Datasets:
Entalpic
/
LeMat-Cat-OC20

Dataset card Data Studio Files
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oc20
C1 O1 + Al80 Ru40 -> Al80 Ru40 C1 O1
null
null
[]
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[]
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[ 1, 2, 2 ]
{ "shift": 0.059, "sites_coords": [ [ 7.42, 8, 24.57 ] ], "top": true }
[]
[]
oc20
C1 O1 + Te40 Au20 -> Te40 Au20 C1 O1
null
null
[]
[]
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"ABC20D40", "chemical_formula_descriptive": "Te40 Au20 C1 O1", "chemical_formula_reduced": "Au20COTe40", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "C", "O", "Te" ], "elements_ratios": [ 0.3225806451612903, 0.016129032258064516, 0.016129032258064516, 0.6451612903225806 ], "lattice_vectors": [ [ 11.18610668182373, 0, -1.3442625999450684 ], [ -5.832539081573486, 10.887266159057617, 5.424136638641357 ], [ 0, 0, 40.469139099121094 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 62, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], 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[ 2, 1, 2 ]
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[]
[]
oc20
H4 C2 + Ti36 Ga18 N18 -> Ti36 Ga18 H4 C2 N18
null
null
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{ "shift": 0.04, "sites_coords": [ [ 2.64, 2.07, 21.21 ], [ 1.79, 2.74, 20.27 ] ], "top": false }
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oc20
H4 C2 + In12 Si12 Pt60 -> In12 Si12 H4 Pt60 C2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 3.59, 1.55, 22.26 ], [ 3.59, 2.71, 23.11 ] ], "top": true }
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oc20
H3 C2 O1 + P12 Pd72 -> P12 Pd72 H3 C2 O1
null
null
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{ "shift": 0.025, "sites_coords": [ [ 3.18, 3.03, 23.08 ] ], "top": true }
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oc20
H4 N2 + Hf16 Fe32 Sn16 -> Hf16 Fe32 Sn16 H4 N2
null
null
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{ "shift": 0.125, "sites_coords": [ [ 0.92, 3.12, 25.13 ] ], "top": false }
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oc20
H3 C2 O1 + Ti36 Al72 -> Ti36 Al72 H3 C2 O1
null
null
[]
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[ 0, 2, 1 ]
{ "shift": 0.233, "sites_coords": [ [ 4.91, 9.16, 20.61 ] ], "top": true }
[]
[]
oc20
H4 C2 + Rb18 Au42 -> Rb18 H4 Au42 C2
null
null
[]
[]
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[ 0, 2, 1 ]
{ "shift": 0.098, "sites_coords": [ [ 4.74, 3.02, 31.99 ], [ 4.87, 1.78, 31.26 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Ca64 Re16 N64 -> Ca64 Re16 H3 C1 N66
null
null
[]
[]
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[ 2, -2, -1 ]
{ "shift": 0.069, "sites_coords": [ [ 2.7, 11.33, 23.92 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ti16 Ga16 Ir32 -> Ti16 Ga16 Ir32 H3 C2 O1
null
null
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[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0.56, 4.4, 22.07 ] ], "top": true }
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oc20
H4 C2 + Ta40 Al24 -> Ta40 Al24 H4 C2
null
null
[]
[]
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[ null ]
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[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, -1, 2 ]
{ "shift": 0.233, "sites_coords": [ [ 1.14, 4.59, 26.19 ], [ 1.82, 3.5, 25.53 ] ], "top": false }
[]
[]
oc20
C1 O1 + Zr24 Si24 -> Zr24 Si24 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.948101043701173, 2.2328150272369385, 21.65548324584961 ], [ 7.238354206085206, 2.5823264122009277, 23.000843048095703 ] ], "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": [ [ 8.833182334899902, 0, -0.6667662262916565 ], [ -2.4921069145202637, 9.241349220275879, -1.2017464637756348 ], [ 0, 0, 31.81317710876465 ] ], "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 ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 6.95, 2.23, 21.66 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Hf48 Sb16 -> Hf48 Sb16 H3 C2 O1
null
null
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{ "shift": 0.375, "sites_coords": [ [ 5.28, 4.32, 20.31 ] ], "top": true }
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oc20
C1 O1 + Cr36 Si72 -> Cr36 Si72 C1 O1
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 0.62, 6.11, 19.87 ] ], "top": true }
[]
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oc20
N2 O3 + Sb24 Rh72 -> Sb24 Rh72 N2 O3
null
null
[]
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{ "shift": 0.125, "sites_coords": [ [ 9.94, 4.16, 23.39 ] ], "top": false }
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oc20
H3 C1 N2 + Si36 N48 -> Si36 H3 C1 N50
null
null
[]
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[ 1, 1, 0 ]
{ "shift": 0.197, "sites_coords": [ [ 3.67, 9.88, 17.54 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Zr32 Al88 Si8 -> Zr32 Al88 Si8 H3 C2 O1
null
null
[]
[]
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[ 0, 2, 1 ]
{ "shift": 0.094, "sites_coords": [ [ 2, 13.13, 16.05 ] ], "top": false }
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oc20
H3 C1 N2 + Zr40 Ag8 Sb24 -> Zr40 Ag8 Sb24 H3 C1 N2
null
null
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[ 2, 1, 1 ]
{ "shift": 0.086, "sites_coords": [ [ -1.41, 10.36, 16.74 ] ], "top": true }
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oc20
N2 O3 + V60 Ga10 Sn10 -> V60 Ga10 Sn10 N2 O3
null
null
[]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.026, "sites_coords": [ [ 5.17, 6.73, 22.29 ] ], "top": true }
[]
[]
oc20
H4 C2 + Zr24 Sn8 -> Zr24 Sn8 H4 C2
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.312, "sites_coords": [ [ 1.61, 7.13, 20.4 ], [ 1.36, 5.97, 19.58 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + K48 -> K48 H3 C2 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.148091793060303, 5.696617603302002, 40.328872680664055 ], [ 4.064648628234863, 4.378082275390625, 41.080474853515625 ], [ 4.0890583992004395, 6.621725082397461, 40.86328124999999 ], [ 4.123682022094727, 3.4529750347137456, 40.54606628417968 ], [ 3.94687557220459, 4.3750104904174805, 42.14396667480469 ], [ 4.304388999938965, 5.700694561004639, 38.91750717163085 ] ], "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": [ [ 9.200944900512695, 0, 0 ], [ 0, 23.740774154663086, 3.5115013122558594 ], [ 0, 0, 53.61140060424805 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1gas" } ]
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[ null ]
[]
[]
[]
[]
[ 1, 2, 0 ]
{ "shift": 0, "sites_coords": [ [ 4.3, 5.7, 38.92 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Zr20 Ge12 -> Zr20 Ge12 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 1 ]
{ "shift": 0.104, "sites_coords": [ [ 5.68, 4.8, 21.12 ] ], "top": true }
[]
[]
oc20
N2 O3 + Ta80 Ge48 -> Ta80 Ge48 N2 O3
null
null
[]
[]
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[ 1, 0, 1 ]
{ "shift": 0.195, "sites_coords": [ [ 2.47, 2.37, 22.26 ] ], "top": false }
[]
[]
oc20
C1 O1 + Si24 Pt72 -> Si24 Pt72 C1 O1
null
null
[]
[]
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{ "shift": 0.092, "sites_coords": [ [ 10.37, 3.28, 21.36 ] ], "top": false }
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oc20
H3 C2 O1 + Ti36 P36 -> Ti36 P36 H3 C2 O1
null
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"chemical_formula_descriptive": "Ti36 P36 H3 C2 O1", "chemical_formula_reduced": "C2H3OP36Ti36", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "O", "P", "Ti" ], "elements_ratios": [ 0.02564102564102564, 0.038461538461538464, 0.01282051282051282, 0.46153846153846156, 0.46153846153846156 ], "lattice_vectors": [ [ 9.134076118469238, 0, -5.273561477661133 ], [ -6.089384078979492, 11.791606903076172, -3.515707492828369 ], [ 0, 0, 38.67278289794922 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, 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[ null ]
[]
[]
[]
[]
[ 1, 0, 2 ]
{ "shift": 0.134, "sites_coords": [ [ 0.74, 5.83, 25 ] ], "top": false }
[]
[]
oc20
C1 O1 + Y24 Rh24 -> Y24 Rh24 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.7307487726211548, 2.447648286819458, 15.909714698791504 ], [ 1.7307487726211548, 0, 13.462065696716309 ], [ 1.7307487726211548, 2.447648286819458, 20.80501174926758 ], [ 1.7307487726211548, 0, 18.357362747192383 ], [ 1.7307487726211548, 7.342945098876953, 15.909714698791504 ], [ 1.7307487726211548, 4.895296573638916, 13.462065696716309 ], [ 1.7307487726211548, 7.342945098876953, 20.80501174926758 ], [ 1.7307487726211548, 4.895296573638916, 18.357362747192383 ], [ 5.192246437072754, 2.447648286819458, 15.909714698791504 ], [ 5.192246437072754, 0, 13.462065696716309 ], [ 5.192246437072754, 2.447648286819458, 20.80501174926758 ], [ 5.192246437072754, 0, 18.357362747192383 ], [ 5.192246437072754, 7.342945098876953, 15.909714698791504 ], [ 5.192246437072754, 4.895296573638916, 13.462065696716309 ], [ 5.192246437072754, 7.342945098876953, 20.80501174926758 ], [ 5.192246437072754, 4.895296573638916, 18.357362747192383 ], [ 8.653743743896484, 2.447648286819458, 15.909714698791504 ], [ 8.653743743896484, 0, 13.462065696716309 ], [ 8.653743743896484, 2.447648286819458, 20.80501174926758 ], [ 8.653743743896484, 0, 18.357362747192383 ], [ 8.653743743896484, 7.342945098876953, 15.909714698791504 ], [ 8.653743743896484, 4.895296573638916, 13.462065696716309 ], [ 8.653743743896484, 7.342945098876953, 20.80501174926758 ], [ 8.653743743896484, 4.895296573638916, 18.357362747192383 ], [ 0, 2.447648286819458, 13.462065696716309 ], [ 0, 0, 15.909714698791504 ], [ 0, 2.447648286819458, 18.357362747192383 ], [ 0, 0, 20.80501174926758 ], [ 0, 7.342945098876953, 13.462065696716309 ], [ 0, 4.895296573638916, 15.909714698791504 ], [ 0, 7.342945098876953, 18.357362747192383 ], [ 0, 4.895296573638916, 20.80501174926758 ], [ 3.4614975452423096, 2.447648286819458, 13.462065696716309 ], [ 3.4614975452423096, 0, 15.909714698791504 ], [ 3.4614975452423096, 2.447648286819458, 18.357362747192383 ], [ 3.4614975452423096, 0, 20.80501174926758 ], [ 3.4614975452423096, 7.342945098876953, 13.462065696716309 ], [ 3.4614975452423096, 4.895296573638916, 15.909714698791504 ], [ 3.4614975452423096, 7.342945098876953, 18.357362747192383 ], [ 3.4614975452423096, 4.895296573638916, 20.80501174926758 ], [ 6.922995090484619, 2.447648286819458, 13.462065696716309 ], [ 6.922995090484619, 0, 15.909714698791504 ], [ 6.922995090484619, 2.447648286819458, 18.357362747192383 ], [ 6.922995090484619, 0, 20.80501174926758 ], [ 6.922995090484619, 7.342945098876953, 13.462065696716309 ], [ 6.922995090484619, 4.895296573638916, 15.909714698791504 ], [ 6.922995090484619, 7.342945098876953, 18.357362747192383 ], [ 6.922995090484619, 4.895296573638916, 20.80501174926758 ], [ 1.7307487726211548, 0, 22.130495071411133 ], [ 1.7307487726211548, 0, 23.550495147705078 ] ], "chemical_formula_anonymous": "ABC24D24", "chemical_formula_descriptive": "Y24 Rh24 C1 O1", "chemical_formula_reduced": "CORh24Y24", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O", "Rh", "Y" ], "elements_ratios": [ 0.02, 0.02, 0.48, 0.48 ], "lattice_vectors": [ [ 10.384492874145508, 0, 0 ], [ 0, 9.790593147277832, 0 ], [ 0, 0, 34.2670783996582 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 50, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "O" ], "system_name": "C1 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 1.73, 0, 22.13 ] ], "top": true }
[]
[]
oc20
H4 N2 + Sc18 Ag36 -> Sc18 Ag36 H4 N2
null
null
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oc20
H3 C2 O1 + Sr16 Cd48 -> Sr16 Cd48 H3 C2 O1
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{ "shift": 0.125, "sites_coords": [ [ 8.42, 7.71, 21.24 ] ], "top": true }
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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": [ [ 9.89, 9.73, 25.15 ] ], "top": true }
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oc20
H3 C2 O1 + Nb36 Tc36 -> Nb36 Tc36 H3 C2 O1
null
null
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[]
[]
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[ 0, 1, 2 ]
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[]
[]
oc20
C1 O1 + Hf24 Mn24 Ge24 -> Hf24 Mn24 Ge24 C1 O1
null
null
[]
[]
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[ null ]
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0.32432432432432434, 0.32432432432432434, 0.013513513513513514 ], "lattice_vectors": [ [ 15.115856170654297, 0, -1.7139580249786377 ], [ -0.6826446056365967, 9.916322708129883, 0.9905178546905518 ], [ 0, 0, 30.3287410736084 ] ], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 74, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, 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[ null ]
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[]
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[ 2, 1, 1 ]
{ "shift": 0.074, "sites_coords": [ [ 11.52, 1.97, 18.47 ] ], "top": false }
[]
[]
oc20
H4 N2 + As28 Rh48 -> As28 H4 Rh48 N2
null
null
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{ "shift": 0.027, "sites_coords": [ [ 3.01, 10.39, 26.46 ] ], "top": true }
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oc20
H4 N2 + Ta36 S72 -> Ta36 H4 S72 N2
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 0.86, 15.02, 19.14 ] ], "top": true }
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oc20
H3 C2 O1 + Ca16 Ga32 Ni16 -> Ca16 Ga32 Ni16 H3 C2 O1
null
null
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{ "shift": 0.25, "sites_coords": [ [ 4.12, 8.82, 20.22 ] ], "top": true }
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oc20
H4 C2 + Os16 Ru48 -> Os16 Ru48 H4 C2
null
null
[]
[]
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[ 1, 0, 0 ]
{ "shift": 1, "sites_coords": [ [ 4.35, 1.04, 22.31 ], [ 5.52, 0.92, 21.47 ] ], "top": true }
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oc20
C1 O1 + Hf42 Cu60 -> Hf42 Cu60 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 0, 1 ]
{ "shift": 0.046, "sites_coords": [ [ 11.82, 6.93, 26.58 ] ], "top": false }
[]
[]
oc20
N2 O3 + Y16 Cu16 -> Y16 Cu16 N2 O3
null
null
[]
[]
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[ null ]
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[ null ]
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[]
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[]
[ { "cartesian_site_positions": [ [ 0.9065997004508972, 2.396507501602173, 12.58437728881836 ], [ 3.928608655929565, 7.957493782043456, 9.372542381286621 ], [ 0.22640968859195718, 8.992480278015137, 10.040513992309569 ], [ 6.29782772064209, 3.431493997573852, 12.439976692199707 ], [ 5.328006267547608, 8.030342102050781, 11.648163795471191 ], [ 1.9248211383819585, 3.8596022129058833, 10.593233108520508 ], [ 5.627020359039307, 2.824615955352783, 9.925261497497559 ], [ -0.06322180479764906, 6.995355606079101, 11.792564392089844 ], [ 1.2877758741378786, 1.006260871887207, 16.85114288330078 ], [ 4.309784889221191, 6.56724739074707, 13.639307975769043 ], [ 0.6075858473777775, 7.60223388671875, 14.307279586791994 ], [ 6.679003715515138, 2.0412473678588867, 16.706743240356445 ], [ 5.709182262420654, 6.640095710754394, 15.914929389953612 ], [ 2.3059973716735844, 2.469355583190918, 14.85999870300293 ], [ 6.0081963539123535, 1.4343693256378174, 14.19202709197998 ], [ 0.31795433163642906, 5.605109214782714, 16.059329986572266 ], [ 7.418622970581056, 0.8948861360549927, 11.51334285736084 ], [ 1.3472048044204712, 6.455872535705566, 9.113879203796387 ], [ 6.800848960876466, 7.567352294921874, 8.9888277053833 ], [ 3.7788398265838627, 2.006366014480591, 12.200661659240723 ], [ -1.1840169429779048, 9.53196334838867, 12.719198226928711 ], [ 4.506225109100343, 5.361223697662353, 10.851896286010742 ], [ -0.9474190473556517, 4.249743938446045, 10.976948738098145 ], [ 2.4557659626007076, 8.420483589172363, 12.031879425048828 ], [ 5.131566047668457, 9.236366271972656, 14.435576438903809 ], [ 1.728380918502808, 5.06562614440918, 13.380644798278809 ], [ 7.1820249557495135, 6.177105903625488, 13.255593299865723 ], [ 4.160016059875488, 0.616119384765625, 16.467426300048828 ], [ -0.8028407692909241, 8.141716957092285, 16.985963821411133 ], [ 4.88740110397339, 3.9709770679473873, 15.118661880493166 ], [ -0.5662429332733154, 2.8594970703125, 15.24371337890625 ], [ 2.836942195892335, 7.030237197875976, 16.29864501953125 ], [ 3.5173363685607915, 3.590243816375732, 18.4764404296875 ], [ 3.0630359649658203, 4.175602912902832, 19.687789916992188 ], [ 2.9283244609832773, 5.535631656646728, 19.783052444458008 ], [ 2.7594437599182133, 3.3803219795227046, 20.76122283935547 ], [ 3.955640077590942, 3.0254960060119624, 17.3077449798584 ] ], "chemical_formula_anonymous": "A2B3C16D16", "chemical_formula_descriptive": "Y16 Cu16 N2 O3", "chemical_formula_reduced": "Cu16N2O3Y16", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "N", "O", "Y" ], "elements_ratios": [ 0.43243243243243246, 0.05405405405405406, 0.08108108108108109, 0.43243243243243246 ], "lattice_vectors": [ [ 9.093426704406738, 0, -0.8123711943626404 ], [ -2.6682329177856445, 9.73172664642334, -1.3445321321487427 ], [ 0, 0, 28.5228271484375 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "N", "N", "O", "O", "O" ], "system_name": "N2 O3star" } ]
[ null ]
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 3.96, 3.03, 17.31 ] ], "top": true }
[]
[]
oc20
H4 C2 + Mn16 Al16 Pd32 -> Mn16 Al16 Pd32 H4 C2
null
null
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{ "shift": 0.125, "sites_coords": [ [ 3.25, 1.44, 25.08 ], [ 3.25, 2.89, 25.08 ] ], "top": true }
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oc20
H4 C2 + Ni64 Ge32 P32 -> Ni64 Ge32 P32 H4 C2
null
null
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.203, "sites_coords": [ [ 8.84, 4.83, 19.77 ], [ 9.46, 5.85, 18.97 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Al12 Ni12 Ge12 -> Al12 Ni12 Ge12 H3 C2 O1
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.794532299041747, 2.479599714279175, 25.253189086914062 ], [ 7.867648601531983, 1.1210272312164307, 25.930932998657227 ], [ 7.851518154144287, 3.3733460903167725, 25.838741302490234 ], [ 7.810663223266602, 0.22728073596954343, 25.345380783081055 ], [ 7.976104736328125, 1.0584101676940918, 26.993577957153324 ], [ 7.65059995651245, 2.5626988410949707, 23.842948913574222 ] ], "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": [ [ 8.059550285339355, 0, 0 ], [ 4.029775142669678, 6.9797749519348145, 0 ], [ 0, 0, 39.48357009887695 ] ], "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 ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.292, "sites_coords": [ [ 7.65, 2.56, 23.84 ] ], "top": false }
[]
[]
oc20
C1 O1 + Os24 Ru72 -> Os24 Ru72 C1 O1
null
null
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0, "sites_coords": [ [ 12.68, 8.05, 25.6 ] ], "top": true }
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oc20
H3 C2 O1 + Re48 -> Re48 H3 C2 O1
null
null
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[ 1, 1, 1 ]
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oc20
H3 C2 O1 + K24 Te24 -> K24 Te24 H3 C2 O1
null
null
[]
[]
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[ null ]
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], "nelements": 5, "nperiodic_dimensions": 3, "nsites": 54, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "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", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", 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[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.01, "sites_coords": [ [ -0.91, 8.01, 24.35 ] ], "top": false }
[]
[]
oc20
C1 O1 + Y16 Ge40 Rh24 -> Y16 Ge40 Rh24 C1 O1
null
null
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{ "shift": 0.198, "sites_coords": [ [ 1.61, 2.01, 20.63 ] ], "top": false }
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oc20
H3 C1 N2 + Tl108 Bi27 -> Tl108 Bi27 H3 C1 N2
null
null
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[ null ]
[]
[]
[]
[]
[ 1, 0, -1 ]
{ "shift": 0.1, "sites_coords": [ [ 2.02, 0.3, 23.03 ] ], "top": true }
[]
[]
oc20
C1 O1 + Y20 Pt20 -> Y20 Pt20 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.076, "sites_coords": [ [ 0.5, 6.99, 31.1 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + As32 Se48 -> As32 H3 Se48 C1 N2
null
null
[]
[]
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{ "shift": 0, "sites_coords": [ [ 12.79, 2.37, 17.29 ] ], "top": true }
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oc20
H4 N2 + Tl10 Pd30 -> Tl10 Pd30 H4 N2
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.05, "sites_coords": [ [ 7.62, 6.54, 29.01 ] ], "top": true }
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oc20
H3 C2 O1 + Zr40 W80 -> Zr40 H3 W80 C2 O1
null
null
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.063, "sites_coords": [ [ 1.17, 4.65, 25.67 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Te10 Au10 Cl70 -> Te10 H3 Au10 C2 Cl70 O1
null
null
[]
[]
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oc20
H4 N2 + Mo48 Pt16 -> Mo48 H4 Pt16 N2
null
null
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null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "N", "N", "H", "H", "H", "H" ], "system_name": "H4 N2star" } ]
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[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 1.65, 3.26, 20.77 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Hg18 -> Hg18 H3 C2 O1
null
null
[]
[]
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[ { "cartesian_site_positions": [ [ 0, 8.690316200256346, 23.10284423828125 ], [ 0, 9.74424648284912, 24.198122024536133 ], [ 0, 6.370282649993896, 23.676904678344727 ], [ 0, 9.447482109069822, 25.226144790649414 ], [ 0, 10.782922744750975, 23.94111633300781 ], [ 0, 7.311885833740234, 23.443918228149414 ] ], "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": [ [ 9.9774169921875, 0, 0 ], [ 0, 13.900806427001953, 2.6752114295959473 ], [ 0, 0, 32.102535247802734 ] ], "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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[ 2, 1, 0 ]
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oc20
N2 O3 + V16 W48 -> V16 W48 N2 O3
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 5.54683542251587, 10.197732925415039, 24.278919219970703 ], [ 5.54683542251587, 10.197732925415039, 25.698919296264652 ], [ 5.54683542251587, 11.384187698364258, 26.38391876220703 ], [ 5.54683542251587, 9.01127815246582, 26.38391876220703 ], [ 5.54683542251587, 10.197732925415039, 22.908918380737305 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "N2 O3", "chemical_formula_reduced": "N2O3", "dimension_types": [ 0, 0, 0 ], "elements": [ "N", "O" ], "elements_ratios": [ 0.4, 0.6 ], "lattice_vectors": [ [ 8.874937057495117, 0, 0 ], [ 0, 12.551055908203125, 0 ], [ 0, 0, 35.49974822998047 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 5, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "O", "O", "O" ], "system_name": "N2 O3gas" } ]
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{ "shift": 0.125, "sites_coords": [ [ 5.55, 10.2, 22.91 ] ], "top": true }
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[]
oc20
H4 C2 + Zn72 Ir24 -> Zn72 Ir24 H4 C2
null
null
[]
[]
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"Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 2.58, 5.4, 23.66 ], [ 3.08, 4.12, 23.21 ] ], "top": false }
[]
[]
oc20
H4 N2 + Sn18 S18 -> Sn18 H4 S18 N2
null
null
[]
[]
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[ null ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.92271614074707, 5.1442289352417, 24.11898040771484 ], [ 3.0821499824523926, 5.201024055480957, 24.93683433532715 ], [ 1.9227161407470703, 5.934223175048828, 23.473758697509762 ], [ 1.0898833274841306, 5.185025691986084, 24.706453323364258 ], [ 3.1130359172821036, 4.682323455810547, 25.814556121826172 ], [ 3.88409686088562, 5.760521411895752, 24.646587371826172 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 N2", "chemical_formula_reduced": "H2N", "dimension_types": [ 0, 0, 0 ], "elements": [ "H", "N" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 11.536296844482422, 0, 0 ], [ -1.9227161407470703, 8.446821212768555, -0.5668630599975586 ], [ 0, 0, 38.14479446411133 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "H", "H", "H", "H" ], "system_name": "H4 N2gas" } ]
[ null ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.9227160215377805, 4.746007442474365, 22.40462303161621 ], [ 3.8454320485051224e-8, 3.807471752166748, 13.990986824035645 ], [ -1.9227160310209302e-8, 0.05332908779382706, 18.481237411499023 ], [ 5.7681482663702195e-8, 1.8237422704696655, 23.775897979736328 ], [ 1.9227160215377803, 0.8852065801620483, 15.362260818481445 ], [ -8.664532951524733e-17, 5.577884674072266, 19.285648345947266 ], [ 5.768148422241212, 4.746007442474365, 22.40462303161621 ], [ 3.845432281494141, 3.807471752166748, 13.990986824035645 ], [ 3.84543228149414, 0.05332908779382706, 18.481237411499023 ], [ 3.84543228149414, 1.8237422704696655, 23.775897979736328 ], [ 5.768148422241211, 0.8852065801620483, 15.362260818481445 ], [ 3.8454320430755606, 5.577884674072266, 19.285648345947266 ], [ 9.613580703735353, 4.746007442474365, 22.40462303161621 ], [ 7.6908645629882795, 3.807471752166748, 13.990986824035645 ], [ 7.69086456298828, 0.05332908779382706, 18.481237411499023 ], [ 7.6908645629882795, 1.8237422704696655, 23.775897979736328 ], [ 9.613580703735353, 0.8852065801620483, 15.362260818481445 ], [ 7.690864562988281, 5.577884674072266, 19.285648345947266 ], [ -1.922716033992482e-8, 3.360960006713867, 21.24663162231445 ], [ 1.92271614074707, 2.42242431640625, 12.832996368408201 ], [ 3.8454320266725624e-8, 7.115102767944336, 16.756383895874023 ], [ 1.9227160215377805, 3.2087895870208745, 24.93388748168945 ], [ 1.9227160152280657e-8, 2.2702538967132573, 16.520252227783203 ], [ 1.92271614074707, 6.962932109832765, 20.44363784790039 ], [ 3.84543228149414, 3.360960006713867, 21.24663162231445 ], [ 5.76814842224121, 2.42242431640625, 12.832996368408201 ], [ 3.8454322814941406, 7.115102767944336, 16.756383895874023 ], [ 5.768148422241211, 3.2087895870208745, 24.93388748168945 ], [ 3.8454322814941406, 2.2702538967132573, 16.520252227783203 ], [ 5.76814842224121, 6.962932109832765, 20.44363784790039 ], [ 7.690864562988282, 3.360960006713867, 21.24663162231445 ], [ 9.613580703735352, 2.42242431640625, 12.832996368408201 ], [ 7.690864562988281, 7.115102767944336, 16.756383895874023 ], [ 9.613580703735352, 3.2087895870208745, 24.93388748168945 ], [ 7.69086456298828, 2.2702538967132573, 16.520252227783203 ], [ 9.613580703735352, 6.962932109832765, 20.44363784790039 ], [ 1.92271614074707, 5.1442289352417, 24.11898040771484 ], [ 3.0821499824523926, 5.201024055480957, 24.93683433532715 ], [ 1.9227161407470703, 5.934223175048828, 23.473758697509762 ], [ 1.0898833274841306, 5.185025691986084, 24.706453323364258 ], [ 3.1130359172821036, 4.682323455810547, 25.814556121826172 ], [ 3.88409686088562, 5.760521411895752, 24.646587371826172 ] ], "chemical_formula_anonymous": "AB2C9D9", "chemical_formula_descriptive": "Sn18 H4 S18 N2", "chemical_formula_reduced": "H2NS9Sn9", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "S", "Sn" ], "elements_ratios": [ 0.09523809523809523, 0.047619047619047616, 0.42857142857142855, 0.42857142857142855 ], "lattice_vectors": [ [ 11.536296844482422, 0, 0 ], [ -1.9227161407470703, 8.446821212768555, -0.5668630599975586 ], [ 0, 0, 38.14479446411133 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 42, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "N", "N", "H", "H", "H", "H" ], "system_name": "H4 N2star" } ]
[ null ]
[]
[]
[]
[]
[ 0, 2, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 1.92, 5.14, 24.12 ] ], "top": true }
[]
[]
oc20
H4 C2 + Zr24 Ge24 Os24 -> Zr24 Ge24 Os24 H4 C2
null
null
[]
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[ 2, 1, 1 ]
{ "shift": 0.228, "sites_coords": [ [ 10.66, 5.02, 20.44 ], [ 9.87, 3.83, 20.2 ] ], "top": true }
[]
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oc20
H3 C1 N2 + Zr24 Sn48 -> Zr24 Sn48 H3 C1 N2
null
null
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oc20
N2 O3 + Si12 P24 -> Si12 P24 N2 O3
null
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oc20
N2 O3 + Mo48 Ir16 -> Mo48 Ir16 N2 O3
null
null
[]
[]
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], [ 4.470719814300537, 3.242804765701294, 21.188095092773438 ], [ 4.492318153381347, 3.1932106018066406, 22.607065200805664 ], [ 4.503052234649658, 4.355017662048341, 23.333005905151367 ], [ 4.502421855926514, 1.9835556745529175, 23.250129699707035 ], [ 4.4498820304870605, 3.2906525135040283, 19.819089889526367 ] ], "chemical_formula_anonymous": "A2B3C16D48", "chemical_formula_descriptive": "Mo48 Ir16 N2 O3", "chemical_formula_reduced": "Ir16Mo48N2O3", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "Mo", "N", "O" ], "elements_ratios": [ 0.2318840579710145, 0.6956521739130435, 0.028985507246376812, 0.043478260869565216 ], "lattice_vectors": [ [ 14.132542610168457, 0, 0 ], [ 0, 8.620770454406738, -0.7619756460189819 ], [ 0, 0, 32.76495361328125 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 69, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, 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[ null ]
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[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 4.45, 3.29, 19.82 ] ], "top": true }
[]
[]
oc20
H4 N2 + Sc24 Cd8 -> Sc24 Cd8 H4 N2
null
null
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[]
[]
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[ 1, 0, 1 ]
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[]
oc20
H4 N2 + Rb12 Na4 H16 -> Rb12 Na4 H20 N2
null
null
[]
[]
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[ null ]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 5.13, 2.88, 24.45 ] ], "top": true }
[]
[]
oc20
H4 C2 + Sc24 Al72 -> Sc24 Al72 H4 C2
null
null
[]
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[ 2, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 3.83, 12.06, 21.8 ], [ 2.99, 11.85, 22.96 ] ], "top": false }
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oc20
H3 C1 N2 + Y12 Au36 -> Y12 H3 Au36 C1 N2
null
null
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{ "shift": 0, "sites_coords": [ [ 6.5, 3.8, 25.74 ] ], "top": true }
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oc20
H3 C1 N2 + Al8 V96 Si24 -> Al8 V96 Si24 H3 C1 N2
null
null
[]
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[ 1, 1, 0 ]
{ "shift": 0.062, "sites_coords": [ [ 2.42, 2.92, 24.38 ] ], "top": true }
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[]
oc20
H3 C2 O1 + Zn5 P5 Pt25 -> Zn5 P5 H3 Pt25 C2 O1
null
null
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oc20
H3 C2 O1 + Ca16 As48 -> Ca16 As48 H3 C2 O1
null
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[ 2, -1, -2 ]
{ "shift": 0.065, "sites_coords": [ [ 5.76, 4.81, 28.39 ] ], "top": true }
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oc20
C1 O1 + Ti16 Cu16 Ni32 -> Ti16 Cu16 Ni32 C1 O1
null
null
[]
[]
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[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 4.29, 8.3, 18.44 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Hf24 As24 -> Hf24 As24 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 5.863946437835694, 7.748998165130615, 19.41803550720215 ], [ 5.75011682510376, 6.388524055480957, 20.08628273010254 ], [ 5.7747578620910645, 8.641079902648926, 20.00210380554199 ], [ 5.839305400848389, 5.4964423179626465, 19.50221443176269 ], [ 5.580798149108887, 6.322903156280518, 21.14076042175293 ], [ 6.088649272918701, 7.836083412170411, 18.018634796142578 ] ], "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": [ [ 9.989900588989258, 0, -1.441917896270752 ], [ -3.7462124824523926, 12.853230476379395, -0.720958948135376 ], [ 0, 0, 30.280275344848633 ] ], "nelements": 3, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1gas" } ]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.131, "sites_coords": [ [ 6.09, 7.84, 18.02 ] ], "top": true }
[]
[]
oc20
N2 O3 + Cd16 As32 -> Cd16 As32 N2 O3
null
null
[]
[]
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[ null ]
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[ 1, 0, 2 ]
{ "shift": 0.047, "sites_coords": [ [ 6.48, 13.51, 24.11 ] ], "top": true }
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oc20
H3 C2 O1 + H64 S32 -> H67 C2 S32 O1
null
null
[]
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[ 1, 0, 1 ]
{ "shift": 0.924, "sites_coords": [ [ 3.62, 6.8, 20.58 ] ], "top": true }
[]
[]
oc20
H4 C2 + Ta48 As48 -> Ta48 As48 H4 C2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.111, "sites_coords": [ [ 13.91, 7.26, 20.96 ], [ 13.83, 5.93, 20.4 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Ir18 Se48 -> Ir18 H3 Se48 C1 N2
null
null
[]
[]
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{ "shift": 0.043, "sites_coords": [ [ 0.08, 10.7, 22.04 ] ], "top": true }
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oc20
H4 C2 + Cu60 Au20 -> Cu60 H4 Au20 C2
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 6.76, 3.59, 28.23 ], [ 7.46, 4.85, 28.2 ] ], "top": false }
[]
[]
oc20
N2 O3 + Ca24 Ga32 Ni32 -> Ca24 Ga32 Ni32 N2 O3
null
null
[]
[]
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5, "nperiodic_dimensions": 3, "nsites": 93, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "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": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", 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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.222, "sites_coords": [ [ 5.17, 3.26, 24.72 ] ], "top": true }
[]
[]
oc20
C1 O1 + Al24 Pd12 -> Al24 Pd12 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ -0.35, 4.37, 20 ] ], "top": true }
[]
[]
oc20
H4 N2 + Hf24 P24 -> Hf24 P24 H4 N2
null
null
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[ 2, 1, 2 ]
{ "shift": 0.167, "sites_coords": [ [ 8.21, 4.81, 18.28 ] ], "top": true }
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oc20
H4 C2 + Rb16 Tc8 Cl48 -> Rb16 Tc8 H4 C2 Cl48
null
null
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{ "shift": 0.115, "sites_coords": [ [ 2.21, 3.53, 21.04 ], [ 3.17, 4.34, 20.33 ] ], "top": false }
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oc20
H3 C2 O1 + Mo36 Ir36 -> Mo36 Ir36 H3 C2 O1
null
null
[]
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[]
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oc20
N2 O3 + Ca36 Cd24 -> Ca36 Cd24 N2 O3
null
null
[]
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[ 2, 1, 0 ]
{ "shift": 0.021, "sites_coords": [ [ 1.62, 5.35, 28.79 ] ], "top": true }
[]
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oc20
H3 C2 O1 + Zr20 Sb20 Rh20 -> Zr20 Sb20 H3 Rh20 C2 O1
null
null
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[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 0.11, 7.12, 22.22 ] ], "top": false }
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oc20
H4 N2 + Mn16 Ga16 Pd32 -> Mn16 Ga16 Pd32 H4 N2
null
null
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{ "shift": 0.125, "sites_coords": [ [ 4.34, 2.17, 25.89 ] ], "top": true }
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oc20
H3 C1 N2 + Al24 Pt48 -> Al24 H3 Pt48 C1 N2
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[ 1, 0, 2 ]
{ "shift": 0.047, "sites_coords": [ [ 6.05, 6.79, 23.44 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Co32 Te64 -> Co32 Te64 H3 C2 O1
null
null
[]
[]
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[ 1, 0, 1 ]
{ "shift": 0.09, "sites_coords": [ [ 8.41, 3.9, 28.55 ] ], "top": true }
[]
[]
oc20
C1 O1 + Fe48 Si24 -> Fe48 Si24 C1 O1
null
null
[]
[]
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[ 1, 1, 2 ]
{ "shift": 0.084, "sites_coords": [ [ 3.94, 1.53, 18.8 ] ], "top": true }
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oc20
H3 C2 O1 + Ti32 Pd48 -> Ti32 Pd48 H3 C2 O1
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oc20
H4 N2 + Na54 -> Na54 H4 N2
null
null
[]
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[ 2, 1, -1 ]
{ "shift": 0.019, "sites_coords": [ [ 11.17, 22.26, 20.5 ] ], "top": false }
[]
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oc20
N2 O3 + Ca32 Ga8 Si24 -> Ca32 Ga8 Si24 N2 O3
null
null
[]
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[ 2, 0, 1 ]
{ "shift": 0.5, "sites_coords": [ [ 4.55, 15.71, 16.27 ] ], "top": true }
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oc20
H3 C2 O1 + Pt24 W12 -> H3 Pt24 W12 C2 O1
null
null
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oc20
H3 C1 N2 + Hf6 Sc18 Si48 -> Hf6 Sc18 Si48 H3 C1 N2
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null
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"C", "H", "H", "H" ], "system_name": "H3 C1 N2star" } ]
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[]
[]
[]
[]
[ 1, 2, 1 ]
{ "shift": 0.117, "sites_coords": [ [ 4.37, 10.61, 21.78 ] ], "top": false }
[]
[]
oc20
N2 O3 + Zr24 Ge48 -> Zr24 Ge48 N2 O3
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 2, 2 ]
{ "shift": 0.02, "sites_coords": [ [ 5.35, 3.85, 17.47 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + V24 Rh24 -> V24 H3 Rh24 C2 O1
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null
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{ "shift": 0, "sites_coords": [ [ 1.4, 2.94, 23.25 ] ], "top": true }
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oc20
H3 C2 O1 + Tl32 S24 -> Tl32 H3 C2 S24 O1
null
null
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[ 1, 0, -1 ]
{ "shift": 0.072, "sites_coords": [ [ 2.59, 8.77, 25.96 ] ], "top": true }
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[]
oc20
H3 C1 N2 + Ti20 Al20 Co40 -> Ti20 Al20 Co40 H3 C1 N2
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 3.43, 5.82, 25.28 ] ], "top": false }
[]
[]
oc20
H4 C2 + Tc72 Ru24 -> Tc72 Ru24 H4 C2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 3.56, 3.56, 24.16 ], [ 4.17, 2.67, 23.2 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Pd48 Se48 -> Pd48 H3 Se48 C2 O1
null
null
[]
[]
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[ 1, 0, 0 ]
{ "shift": 0.071, "sites_coords": [ [ 4.78, 3.9, 24.77 ] ], "top": false }
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[]
oc20
H3 C1 N2 + Bi24 Sb24 Te72 -> Bi24 Sb24 Te72 H3 C1 N2
null
null
[]
[]
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[ 2, -1, 2 ]
{ "shift": 0.023, "sites_coords": [ [ 2.49, 26.6, 21.94 ] ], "top": false }
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oc20
H3 C1 N2 + V12 S24 -> V12 H3 C1 S24 N2
null
null
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[]
[]
[]
[ 0, 2, 1 ]
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[]
[]
oc20
C1 O1 + Fe18 Sb36 -> Fe18 Sb36 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 0, 1, 2 ]
{ "shift": 0.099, "sites_coords": [ [ 1.66, 11.99, 19.45 ] ], "top": false }
[]
[]
oc20
H4 C2 + V32 Cr16 Tc16 -> V32 Cr16 Tc16 H4 C2
null
null
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{ "shift": 0.125, "sites_coords": [ [ 3.19, 5.23, 21.69 ], [ 3.19, 6.67, 21.69 ] ], "top": true }
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oc20
H4 C2 + Sc16 Al16 Ir32 -> Sc16 Al16 Ir32 H4 C2
null
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