Datasets:
Entalpic
/
LeMat-Cat-OC20

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oc20
H3 C2 O1 + Hf32 Zn64 -> Hf32 Zn64 H3 C2 O1
null
null
[]
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oc20
N2 O3 + Hf27 Zr27 N54 -> Hf27 Zr27 N56 O3
null
null
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[]
[]
[]
[ 1, 0, -1 ]
{ "shift": 0.122, "sites_coords": [ [ 3.33, 5.35, 22 ] ], "top": true }
[]
[]
oc20
C1 O1 + Y48 Al16 -> Y48 Al16 C1 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.88, 6.83, 23.33 ] ], "top": true }
[]
[]
oc20
N2 O3 + Zn16 Ag48 -> Zn16 Ag48 N2 O3
null
null
[]
[]
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[ 1, 1, 2 ]
{ "shift": 0.125, "sites_coords": [ [ 4.88, 8, 24.05 ] ], "top": true }
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oc20
H4 C2 + Mo36 P36 -> Mo36 P36 H4 C2
null
null
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oc20
H3 C1 N2 + V30 Te24 -> V30 Te24 H3 C1 N2
null
null
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[ 2, 0, 1 ]
{ "shift": 0.009, "sites_coords": [ [ 3.99, 7.84, 22.96 ] ], "top": true }
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oc20
H4 C2 + Na40 Cu20 P20 -> Na40 Cu20 P20 H4 C2
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.066, "sites_coords": [ [ 4.42, 2.96, 24.52 ], [ 5.66, 3.22, 23.84 ] ], "top": false }
[]
[]
oc20
C1 O1 + In72 Ru24 -> In72 Ru24 C1 O1
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.008, "sites_coords": [ [ 2.88, 4.31, 28.59 ] ], "top": true }
[]
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oc20
N2 O3 + Y16 In64 Co8 -> Y16 In64 Co8 N2 O3
null
null
[]
[]
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[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.201, "sites_coords": [ [ 4.72, 10, 18.8 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Pb12 S12 -> H3 Pb12 C1 S12 N2
null
null
[]
[]
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[]
[]
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[ 1, 1, 1 ]
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[]
[]
oc20
H4 N2 + Ti20 Ga30 -> Ti20 Ga30 H4 N2
null
null
[]
[]
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[ 2, 2, 1 ]
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[]
[]
oc20
C1 O1 + Zn24 Cu48 -> Zn24 Cu48 C1 O1
null
null
[]
[]
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[ null ]
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[]
[]
[]
[ 2, -1, 2 ]
{ "shift": 0.082, "sites_coords": [ [ 7.73, 8.99, 23.91 ] ], "top": true }
[]
[]
oc20
C1 O1 + Ta36 Ga30 -> Ta36 Ga30 C1 O1
null
null
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{ "shift": 0.012, "sites_coords": [ [ -0.15, 2.58, 20.63 ] ], "top": false }
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oc20
H3 C2 O1 + Cd27 Ag81 -> Cd27 Ag81 H3 C2 O1
null
null
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[ 2, 1, -1 ]
{ "shift": 0.195, "sites_coords": [ [ 9.04, 20.56, 19.3 ] ], "top": false }
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[]
oc20
N2 O3 + Y18 Zn18 -> Y18 Zn18 N2 O3
null
null
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oc20
H4 C2 + Y16 Si16 Pt32 -> Y16 Si16 H4 Pt32 C2
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[ 1, 2, 1 ]
{ "shift": 0.035, "sites_coords": [ [ 9.1, 3.24, 24.04 ], [ 9.69, 2.02, 23.52 ] ], "top": true }
[]
[]
oc20
H4 N2 + Y12 Sb12 -> Y12 Sb12 H4 N2
null
null
[]
[]
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[ null ]
[]
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 8.06, 3.02, 21.83 ] ], "top": false }
[]
[]
oc20
C1 O1 + Sr32 Ge32 Pb16 -> Sr32 Ge32 Pb16 C1 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.084, "sites_coords": [ [ 1.93, 15.63, 16.29 ] ], "top": false }
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oc20
H3 C2 O1 + Ti40 W40 -> Ti40 H3 W40 C2 O1
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null
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{ "shift": 0.05, "sites_coords": [ [ 7.56, 5.61, 17.56 ] ], "top": true }
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oc20
H3 C2 O1 + Zn48 Au16 -> Zn48 H3 Au16 C2 O1
null
null
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oc20
H3 C2 O1 + Hf32 Ir32 -> Hf32 Ir32 H3 C2 O1
null
null
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oc20
H3 C2 O1 + Co42 Mo36 -> Co42 Mo36 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[]
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[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, -2 ]
{ "shift": 0.046, "sites_coords": [ [ 4.73, 2.51, 23.76 ] ], "top": true }
[]
[]
oc20
H4 N2 + Y12 Al36 -> Y12 Al36 H4 N2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 2.14, 6.06, 26.44 ] ], "top": true }
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oc20
H3 C2 O1 + Fe96 -> Fe96 H3 C2 O1
null
null
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[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0, "sites_coords": [ [ 6.92, 3.93, 21.37 ] ], "top": true }
[]
[]
oc20
H4 C2 + Hf8 Pt24 -> Hf8 H4 Pt24 C2
null
null
[]
[]
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[ null ]
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[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.1, 2.1, 19.24 ], [ 1.13, 1.13, 18.81 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Zn32 Cu16 Au16 -> Zn32 Cu16 H3 Au16 C2 O1
null
null
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{ "shift": 0.375, "sites_coords": [ [ 2.28, 7.25, 17.84 ] ], "top": true }
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oc20
H3 C1 N2 + Si40 Ru40 -> Si40 Ru40 H3 C1 N2
null
null
[]
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[ 2, 2, 1 ]
{ "shift": 0.01, "sites_coords": [ [ 11.64, 7.24, 22.83 ] ], "top": true }
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oc20
H3 C1 N2 + Al48 Si24 Mo36 -> Al48 Si24 Mo36 H3 C1 N2
null
null
[]
[]
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{ "shift": 0.056, "sites_coords": [ [ 6.42, 5.98, 22.07 ] ], "top": true }
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oc20
H3 C2 O1 + Zr24 In12 Ni24 -> Zr24 In12 Ni24 H3 C2 O1
null
null
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{ "shift": 0.062, "sites_coords": [ [ 2.08, 6.56, 18.78 ] ], "top": false }
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oc20
H4 C2 + Na48 Hg48 -> Na48 Hg48 H4 C2
null
null
[]
[]
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[ 1, 2, 0 ]
{ "shift": 0.067, "sites_coords": [ [ 3.91, 13.33, 28.1 ], [ 2.82, 12.61, 27.49 ] ], "top": true }
[]
[]
oc20
C1 O1 + Fe36 Se48 -> Fe36 Se48 C1 O1
null
null
[]
[]
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{ "shift": 0.25, "sites_coords": [ [ 8.59, 5.92, 23.79 ] ], "top": true }
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oc20
H3 C1 N2 + Sc24 Cd24 -> Sc24 Cd24 H3 C1 N2
null
null
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{ "shift": 0.25, "sites_coords": [ [ 1.79, 4.67, 20.15 ] ], "top": true }
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oc20
H3 C2 O1 + Y8 In56 Cu40 -> Y8 In56 Cu40 H3 C2 O1
null
null
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{ "shift": 0.113, "sites_coords": [ [ 1.38, 8.35, 20.99 ] ], "top": true }
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oc20
H3 C2 O1 + Si24 Ni48 -> Si24 Ni48 H3 C2 O1
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 3.86, 5.19, 19.85 ] ], "top": false }
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[]
oc20
H4 C2 + Te24 Rh36 -> Te24 H4 Rh36 C2
null
null
[]
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[ 1, 0, 2 ]
{ "shift": 0.02, "sites_coords": [ [ 6.33, 1.23, 23.36 ], [ 6.08, 2.65, 23.31 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Ti50 Ga30 -> Ti50 Ga30 H3 C2 O1
null
null
[]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.074, "sites_coords": [ [ 7.89, 9.89, 26.4 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + K48 Zn16 H80 -> K48 Zn16 H83 C2 O1
null
null
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[]
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[ 1, 1, 2 ]
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[]
[]
oc20
C1 O1 + Cd18 Pt18 -> Cd18 Pt18 C1 O1
null
null
[]
[]
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[ null ]
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[ 2, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 1.52, 6.27, 17.49 ] ], "top": false }
[]
[]
oc20
C1 O1 + Ca24 Mn48 Ge48 -> Ca24 Mn48 Ge48 C1 O1
null
null
[]
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[ 2, 0, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 7.93, 19.49, 16.65 ] ], "top": true }
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oc20
H3 C2 O1 + Bi32 Se32 S16 -> Bi32 H3 Se32 C2 S16 O1
null
null
[]
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oc20
H3 C2 O1 + Ti16 Ga16 Fe32 -> Ti16 Ga16 Fe32 H3 C2 O1
null
null
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 2.07, 4.35, 24.62 ] ], "top": true }
[]
[]
oc20
H4 C2 + Mn60 As48 -> Mn60 As48 H4 C2
null
null
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[ 1, 0, 2 ]
{ "shift": 0.307, "sites_coords": [ [ 9.83, 6.03, 17.81 ], [ 9.37, 5.17, 18.88 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Nb20 Au40 -> Nb20 H3 Au40 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 1.36, 7.58, 23.36 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Ta16 Mn32 Al16 -> Ta16 Mn32 Al16 H3 C1 N2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 3.94, 5.55, 24.05 ] ], "top": true }
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oc20
N2 O3 + Ni48 -> Ni48 N2 O3
null
null
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{ "shift": 0.25, "sites_coords": [ [ 4.19, 4.24, 17.07 ] ], "top": true }
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oc20
H3 C1 N2 + Ti48 Re24 Pt24 -> Ti48 Re24 H3 Pt24 C1 N2
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null
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[ 2, 1, 1 ]
{ "shift": 0.123, "sites_coords": [ [ 8.3, 5.15, 18.94 ] ], "top": false }
[]
[]
oc20
H4 N2 + Zr36 H72 -> Zr36 H76 N2
null
null
[]
[]
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{ "shift": 0.062, "sites_coords": [ [ 2.54, 7.18, 23.23 ] ], "top": true }
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oc20
H3 C1 N2 + Ti30 Se24 -> Ti30 H3 Se24 C1 N2
null
null
[]
[]
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{ "shift": 0.033, "sites_coords": [ [ 10.39, 2.86, 22.61 ] ], "top": false }
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oc20
N2 O3 + Sr16 In48 Hg16 -> Sr16 In48 Hg16 N2 O3
null
null
[]
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[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.09, "sites_coords": [ [ 1.74, 9.33, 21.94 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Na24 As8 -> Na24 As8 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 5.14, 6, 18.14 ] ], "top": true }
[]
[]
oc20
H4 N2 + Al48 -> Al48 H4 N2
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 3.588518381118775, 1.7511941194534302, 22.572265625 ], [ 4.747952461242677, 1.4778943061828613, 23.345195770263672 ], [ 3.588518381118775, 2.7326836585998535, 22.29463577270508 ], [ 2.755685567855835, 1.554880142211914, 23.12746810913086 ], [ 4.778838157653809, 0.6527928113937378, 23.944072723388675 ], [ 5.549899101257324, 2.1066820621490483, 23.30152130126953 ] ], "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": [ [ 8.612443923950195, 0, 0 ], [ 0, 8.119890213012695, 0 ], [ 0, 0, 34.44977569580078 ] ], "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" } ]
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{ "shift": 0.125, "sites_coords": [ [ 3.59, 1.75, 22.57 ] ], "top": true }
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oc20
C1 O1 + Ca64 Ge32 N64 -> Ca64 Ge32 C1 N64 O1
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0.098, "sites_coords": [ [ 4.48, 18.54, 26.32 ] ], "top": true }
[]
[]
oc20
H4 C2 + Sc24 Ga24 -> Sc24 Ga24 H4 C2
null
null
[]
[]
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[ 1, 2, 2 ]
{ "shift": 0.029, "sites_coords": [ [ 13.13, 6.51, 16.07 ], [ 11.98, 5.64, 16.06 ] ], "top": true }
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oc20
H3 C2 O1 + Si80 Ir64 -> Si80 Ir64 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.113, "sites_coords": [ [ -0.46, 7.35, 30.72 ] ], "top": false }
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oc20
H4 N2 + Hf36 -> Hf36 H4 N2
null
null
[]
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oc20
H3 C2 O1 + Ti30 Te48 -> Ti30 Te48 H3 C2 O1
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[ 2, 1, -2 ]
{ "shift": 0.049, "sites_coords": [ [ 17.22, 4.06, 21.58 ] ], "top": true }
[]
[]
oc20
H4 C2 + Ti45 S72 -> Ti45 H4 C2 S72
null
null
[]
[]
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[ 1, 0, -2 ]
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[]
[]
oc20
H4 C2 + Sr16 Ge16 -> Sr16 Ge16 H4 C2
null
null
[]
[]
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[ null ]
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[ 1, 1, 0 ]
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[]
[]
oc20
C1 O1 + Ca18 Pb18 -> Ca18 Pb18 C1 O1
null
null
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{ "shift": 0.25, "sites_coords": [ [ 1.83, 1.24, 20.65 ] ], "top": false }
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oc20
C1 O1 + Fe8 Cu24 S64 -> Fe8 Cu24 C1 S64 O1
null
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[ null ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.464, "sites_coords": [ [ 10.3, 7.9, 18.5 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Si80 Rh64 -> Si80 H3 Rh64 C2 O1
null
null
[]
[]
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{ "shift": 0.203, "sites_coords": [ [ 7.37, 20.09, 15.91 ] ], "top": false }
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oc20
H4 N2 + Cu32 Si16 Te48 -> Cu32 Si16 Te48 H4 N2
null
null
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{ "shift": 0.023, "sites_coords": [ [ 15.44, 10.81, 26.3 ] ], "top": true }
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oc20
H4 N2 + Al54 Os36 -> Al54 Os36 H4 N2
null
null
[]
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{ "shift": 0.053, "sites_coords": [ [ 3.61, 7.39, 27.64 ] ], "top": false }
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oc20
H4 N2 + Tl24 Cl24 -> Tl24 H4 N2 Cl24
null
null
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[ 1, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 0, 3.26, 23.88 ] ], "top": false }
[]
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oc20
H4 C2 + Al16 Si16 Mo96 -> Al16 Si16 Mo96 H4 C2
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.062, "sites_coords": [ [ 6.24, 7.78, 25.1 ], [ 7.09, 8.94, 25.13 ] ], "top": true }
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oc20
N2 O3 + V12 W36 -> V12 W36 N2 O3
null
null
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{ "shift": 0.042, "sites_coords": [ [ 8.29, 4.79, 21.96 ] ], "top": false }
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oc20
H4 C2 + Al32 Cu72 -> Al32 Cu72 H4 C2
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.114, "sites_coords": [ [ 1.63, 10.44, 25.95 ], [ 2.88, 10.11, 25.31 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + K32 Sb64 -> K32 Sb64 H3 C2 O1
null
null
[]
[]
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oc20
C1 O1 + Hf16 In16 Rh32 -> Hf16 In16 Rh32 C1 O1
null
null
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 2.3, 7.06, 22.26 ] ], "top": true }
[]
[]
oc20
H4 N2 + Sc8 Ti72 N72 -> Sc8 Ti72 H4 N74
null
null
[]
[]
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[ null ]
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[ 2, -2, 1 ]
{ "shift": 0.109, "sites_coords": [ [ 2.78, 4.62, 27.74 ] ], "top": true }
[]
[]
oc20
N2 O3 + Pd60 -> Pd60 N2 O3
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 2.81, 4.79, 25.31 ] ], "top": true }
[]
[]
oc20
C1 O1 + Ca6 Cd18 -> Ca6 Cd18 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 1, 1 ]
{ "shift": 0.163, "sites_coords": [ [ 4.55, 2.52, 22.6 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Hf36 Co36 -> Hf36 Co36 H3 C1 N2
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 1.58, 4.13, 22.08 ] ], "top": false }
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oc20
H4 C2 + V36 Fe36 As36 -> V36 Fe36 As36 H4 C2
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.139, "sites_coords": [ [ 1.72, 2.94, 27.49 ], [ 2.13, 1.57, 27.32 ] ], "top": false }
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oc20
H4 C2 + Mn16 Au48 -> Mn16 H4 Au48 C2
null
null
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[ 1, 0, 0 ]
{ "shift": 0, "sites_coords": [ [ 3.27, 3.49, 25 ], [ 2.51, 2.39, 24.46 ] ], "top": true }
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oc20
C1 O1 + V36 As36 Rh36 -> V36 As36 Rh36 C1 O1
null
null
[]
[]
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[ 0, 1, 2 ]
{ "shift": 0.074, "sites_coords": [ [ 0.98, 4.11, 25.3 ] ], "top": true }
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oc20
H4 N2 + Mo48 Ir16 -> Mo48 Ir16 H4 N2
null
null
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{ "shift": 0.187, "sites_coords": [ [ 2.5, 2.35, 18.47 ] ], "top": false }
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oc20
H4 N2 + Zr8 Cl32 -> Zr8 H4 N2 Cl32
null
null
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[]
[]
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[ 1, 2, 1 ]
{ "shift": 0.115, "sites_coords": [ [ 13.63, 6.68, 22.07 ] ], "top": true }
[]
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oc20
H4 N2 + Ca24 Tl8 N8 -> Ca24 Tl8 H4 N10
null
null
[]
[]
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[ null ]
[]
[]
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.51, 2.51, 21.55 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ge48 Pt24 -> Ge48 H3 Pt24 C2 O1
null
null
[]
[]
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{ "shift": 0.25, "sites_coords": [ [ 1.4, 2.31, 26.45 ] ], "top": true }
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oc20
H3 C1 N2 + Nb36 Mo36 -> Nb36 Mo36 H3 C1 N2
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[ 0, 2, 1 ]
{ "shift": 0.083, "sites_coords": [ [ 3.25, 2.26, 24.33 ] ], "top": false }
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oc20
H4 C2 + Tl32 Au16 -> Tl32 H4 Au16 C2
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.049, "sites_coords": [ [ -0.24, 8.41, 21.87 ], [ 1.1, 8.41, 21.32 ] ], "top": true }
[]
[]
oc20
H4 C2 + Ta72 As36 -> Ta72 As36 H4 C2
null
null
[]
[]
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"system_name": "H4 C2star" } ]
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[ 1, 1, 1 ]
{ "shift": 0.17, "sites_coords": [ [ 5.67, 12.1, 18.46 ], [ 6.54, 11.15, 19.09 ] ], "top": true }
[]
[]
oc20
H4 C2 + Hf24 Si24 S24 -> Hf24 Si24 H4 C2 S24
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.045, "sites_coords": [ [ 6.89, 1.49, 20.48 ], [ 5.7, 1.72, 19.69 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Te48 W48 S48 -> Te48 H3 W48 C2 S48 O1
null
null
[]
[]
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[]
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[ 2, -1, 2 ]
{ "shift": 0.119, "sites_coords": [ [ 2.56, 26.28, 21.33 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Mn32 Si32 -> Mn32 Si32 H3 C2 O1
null
null
[]
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{ "shift": 0, "sites_coords": [ [ 5.17, 2.76, 20.09 ] ], "top": true }
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oc20
H3 C2 O1 + Cs24 Te36 -> Cs24 Te36 H3 C2 O1
null
null
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{ "shift": 0.008, "sites_coords": [ [ 2.55, 2.65, 33.58 ] ], "top": true }
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oc20
H3 C2 O1 + H64 C24 S16 -> H67 C26 S16 O1
null
null
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oc20
H4 N2 + Ca50 Cu10 Pb30 -> Ca50 Cu10 H4 Pb30 N2
null
null
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{ "shift": 0.01, "sites_coords": [ [ -3.18, 7.14, 30.53 ] ], "top": false }
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oc20
H4 N2 + Y32 Sn32 Pd32 -> Y32 Sn32 Pd32 H4 N2
null
null
[]
[]
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{ "shift": 0.072, "sites_coords": [ [ 5.07, 4.73, 20.14 ] ], "top": false }
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oc20
H3 C2 O1 + Zr24 Cu48 -> Zr24 Cu48 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.075, "sites_coords": [ [ 7.23, 6.5, 24.67 ] ], "top": true }
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oc20
H3 C1 N2 + Ti72 Pd18 -> Ti72 Pd18 H3 C1 N2
null
null
[]
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[ 1, 0, 2 ]
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oc20
H4 C2 + Ti16 Zn32 -> Ti16 Zn32 H4 C2
null
null
[]
[]
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[ null ]
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[ { "cartesian_site_positions": [ [ 7.595738887786866, 2.954457044601441, 21.827882766723633 ], [ 6.24835205078125, 2.954457044601441, 21.30857086181641 ], [ 7.846835136413574, 3.7768270969390874, 22.464677810668945 ], [ 7.824738025665284, 2.17305064201355, 22.522010803222656 ], [ 5.6348257064819345, 3.7768270969390874, 21.612121582031254 ], [ 5.6127285957336435, 2.17305064201355, 21.66945457458496 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H4 C2", "chemical_formula_reduced": "CH2", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 8.226255416870117, 0, 0 ], [ 0, 8.863371849060059, 0 ], [ 0, 0, 30.7036190032959 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 6, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2gas" } ]
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[ null ]
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[]
[]
[]
[ 1, 1, 0 ]
{ "shift": 0.121, "sites_coords": [ [ 7.6, 2.95, 21.83 ], [ 6.25, 2.95, 21.31 ] ], "top": true }
[]
[]
oc20
C1 O1 + Al24 Cu72 -> Al24 Cu72 C1 O1
null
null
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oc20
N2 O3 + Zr24 Te8 -> Zr24 Te8 N2 O3
null
null
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oc20
H3 C2 O1 + In16 Hg24 Te48 -> In16 Hg24 Te48 H3 C2 O1
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[ 1, 2, 1 ]
{ "shift": 0.223, "sites_coords": [ [ 2.52, 2.09, 33.22 ] ], "top": false }
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[]
oc20
C1 O1 + W8 S8 Cl32 -> W8 C1 S8 Cl32 O1
null
null
[]
[]
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[]
[]
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[ 1, 2, -1 ]
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[]
[]
oc20
H4 C2 + Hf36 N27 -> Hf36 H4 C2 N27
null
null
[]
[]
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[ null ]
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2.58125901222229, 3.4482927322387695, 21.715579986572266 ], [ 3.330235719680786, 2.6574587821960454, 20.767555236816406 ], [ 2.05867338180542, 2.896472692489624, 22.468738555908203 ], [ 3.1646862030029292, 4.055744647979736, 22.375476837158203 ], [ 3.288271188735962, 1.5981576442718508, 20.912363052368164 ], [ 4.394283771514893, 2.757429838180542, 20.819101333618164 ] ], "chemical_formula_anonymous": "A2B4C27D36", "chemical_formula_descriptive": "Hf36 H4 C2 N27", "chemical_formula_reduced": "C2H4Hf36N27", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "H", "Hf", "N" ], "elements_ratios": [ 0.028985507246376812, 0.057971014492753624, 0.5217391304347826, 0.391304347826087 ], "lattice_vectors": [ [ 9.613819122314453, 0, -0.504594624042511 ], [ -1.5537484884262085, 10.608423233032227, 1.009189248085022 ], [ 0, 0, 30.61207389831543 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 69, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": 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[ null ]
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[]
[ 1, 0, 1 ]
{ "shift": 0.291, "sites_coords": [ [ 2.58, 3.45, 21.72 ], [ 3.33, 2.66, 20.77 ] ], "top": false }
[]
[]
oc20
C1 O1 + Zr6 Te12 -> Zr6 Te12 C1 O1
null
null
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oc20
H3 C1 N2 + Zr30 In10 -> Zr30 In10 H3 C1 N2
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