builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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"build_date": "2025-03-20 14:40:55.585103+00:00",
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} | 9 | [
"Cl",
"Cs",
"Te"
] | 3 | {
"Cs": 2,
"Te": 1,
"Cl": 6
} | {
"Cs": 2,
"Te": 1,
"Cl": 6
} | Cs2TeCl6 | AB2C6 | Cl-Cs-Te | 372.660965 | 2.700848 | 41.406774 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
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[
2.4653916305,
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... | -26.642031 | [
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[
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[
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[
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-0.3306... | [
2.49522813,
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-10.27790271,
-6.12430219,
-1.16751224,
-0.2200826
] | matpes-20240214_23465_1 | 2.4245 | PBE | null | -2.685105 | [
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0.7349214518,
0.3179199043,
0.5825820509,
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8.11316,
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7.559596,
7.540957,
7.586143,
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0.000185
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 295,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.581535,
0.523484,
0.617384,
-0.267575,
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-0.284054,
-0.357788,
-0.216147,
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] | {
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0.830358,
1.075505,
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3.749106,
1.028046,
1.255933,
1.025692,
1.178523,
1.187245,
1.230486
],
"spin... |
{
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"build_date": "2025-03-20 14:41:00.002206+00:00",
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} | 5 | [
"Hf",
"O",
"Pr"
] | 3 | {
"Pr": 1,
"Hf": 1,
"O": 3
} | {
"Pr": 1,
"Hf": 1,
"O": 3
} | PrHfO3 | ABC3 | Hf-O-Pr | 71.262978 | 8.560899 | 14.252596 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0
],
[
-1.2338427313,
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6.2674635857
... | -45.315977 | [
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[
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],
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],
[
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]
] | [
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53.91062242,
-38.46782015,
5.48163964,
-33.11086958,
17.59583614
] | matpes-20240214_1186747_6 | 0 | PBE | null | -7.011052 | [
0.2313333057,
0.9125260029,
0.4184390283,
0.8142030232,
0.5655029045
] | [
11.469634,
7.606022,
7.329552,
7.277025,
7.317768
] | [
-2.750222,
-0.080783,
-0.041754,
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-0.037917
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.885019,
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] | {
"partial_charges": [
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],
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],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:49.633114+00:00",
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} | 4 | [
"Cu",
"Hg",
"O"
] | 3 | {
"Cu": 1,
"Hg": 1,
"O": 2
} | {
"Cu": 1,
"Hg": 1,
"O": 2
} | CuHgO2 | ABC2 | Cu-Hg-O | 57.960626 | 8.484094 | 14.490157 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0,
0
],
[
2.5821416958,
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0
],
[
-0.1022721735,
0.4635955514,
4.5179723135
... | -14.489773 | [
[
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],
[
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],
[
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],
[
1.64341254,
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]
] | [
90.33016899,
1.11113729,
22.60732699,
-12.08092866,
-40.31283469,
3.40682824
] | matpes-20240214_996973_6 | 0 | PBE | null | -2.786995 | [
1.705217259,
0.702670298,
0.924720585,
1.6466738768
] | [
15.885919,
11.380964,
6.864635,
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] | [
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-0.00005,
-0.000029
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 160,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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0.000014,
-0.000046,
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],
"dipoles": [
[
-0.015479,
0.054692,
-0.05071... |
{
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"build_date": "2025-03-20 14:40:44.202814+00:00",
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} | 3 | [
"Co",
"Si"
] | 2 | {
"Co": 1,
"Si": 2
} | {
"Co": 1,
"Si": 2
} | CoSi2 | AB2 | Co-Si | 42.980601 | 4.447007 | 14.326867 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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0,
0
],
[
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0
],
[
0.7082297353,
1.1074336485,
3.9292786552
... | -17.288101 | [
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],
[
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-0.23150042
],
[
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]
] | [
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36.00320745,
24.9837239,
-51.70797108,
54.82269325,
67.19379562
] | matpes-20240214_2379_17 | 0 | PBE | null | -4.656764 | [
1.0418860336,
0.5625984163,
1.3064391147
] | [
9.619615,
3.735583,
3.644802
] | [
0.000599,
-0.000047,
-0.000072
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 135,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.485355,
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-0.305023
] | {
"partial_charges": [
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0.10966,
0.021121
],
"bond_order_sums": [
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],
"spin_moments": [
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],
"dipoles": [
[
0.022802,
0.083069,
-0.040876
],
[
-0.032354,
-0.0237... |
{
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"build_date": "2025-03-20 14:41:34.173443+00:00",
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} | 4 | [
"Ho",
"Rh",
"Sb"
] | 3 | {
"Ho": 1,
"Sb": 1,
"Rh": 2
} | {
"Ho": 1,
"Sb": 1,
"Rh": 2
} | HoSbRh2 | ABC2 | Ho-Rh-Sb | 81.370051 | 10.050598 | 20.342513 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"lattice": {
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[
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0
],
[
-0.7805751032,
-0.8841031452,
3.6471119785
... | -26.296243 | [
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-0.26420099,
-0.63647491
],
[
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-0.035973
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[
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0.49726782
],
[
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]
] | [
10.98912713,
-33.36711911,
29.9096148,
56.22551447,
-14.53661155,
-46.91162107
] | matpes-20240214_864660_32 | 0 | PBE | null | -4.42115 | [
0.8704937421,
0.9445954049,
0.6512459862,
0.6805645842
] | [
19.735872,
4.680019,
15.744761,
15.839349
] | [
3.709373,
-0.011184,
0.022903,
0.052643
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 755,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.186705,
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0.03219,
-0.0305
] | {
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"dipoles": [
[
-0.004813,
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0.012518
... |
{
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"build_date": "2025-03-20 14:41:05.129603+00:00",
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} | 2 | [
"As",
"Lu"
] | 2 | {
"Lu": 1,
"As": 1
} | {
"Lu": 1,
"As": 1
} | LuAs | AB | As-Lu | 45.602781 | 9.099221 | 22.80139 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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0,
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],
[
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0
],
[
0.0992129978,
1.7687007233,
3.4494977115
... | -11.29383 | [
[
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0.51821549,
0.23801001
],
[
0.3022231,
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]
] | [
32.07223587,
86.84188948,
30.42612435,
30.37433015,
-2.32061043,
-18.03425555
] | matpes-20240214_2017_0 | 0 | PBE | null | -4.669953 | [
0.6453951201,
0.6453951201
] | [
7.453709,
6.546292
] | [
0.000065,
-0.000307
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 100,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.636836,
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] | {
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],
"bond_order_sums": [
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],
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],
[
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]
],
"rsquared_mo... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:23.911418+00:00",
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} | 10 | [
"Cl",
"K",
"Na"
] | 3 | {
"K": 1,
"Na": 4,
"Cl": 5
} | {
"K": 1,
"Na": 4,
"Cl": 5
} | KNa4Cl5 | AB4C5 | Cl-K-Na | 237.208835 | 2.158357 | 23.720883 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
-2.02193887,
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],
[
0,
4.921637,
8.7139376... | -33.711724 | [
[
0,
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0
],
[
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[
... | [
12.7579079,
12.67628099,
12.51159162,
-0.129422,
0,
0
] | mp-1223378 | 5.1038 | PBE | -1.823019 | -3.132769 | [
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0.0134697469,
0.0071245388,
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7.858667,
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0,
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0.000001,
0,
0.000001
] | {
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} | [
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0.429055,
0.429055,
0.423639,
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0.544622,
0.544622,
0.537986,
0.92262,
0.922621,
0.950948,
0.900087,... |
{
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"build_date": "2025-03-20 14:41:09.462255+00:00",
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} | 3 | [
"Bi",
"Gd",
"Pt"
] | 3 | {
"Gd": 1,
"Bi": 1,
"Pt": 1
} | {
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[
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... | -6.846959 | [
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[
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[
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] | [
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-3.98183709,
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] | matpes-20240214_8041_8 | 0 | PBE | null | -1.877387 | [
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] | [
8.364241,
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7.27641
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0.003368
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 165,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.348829,
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[
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[
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0.054579... |
{
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"database_version": null,
"build_date": "2025-03-20 14:40:43.260247+00:00",
"license": null
} | 14 | [
"B",
"N",
"Sr"
] | 3 | {
"Sr": 6,
"B": 2,
"N": 6
} | {
"Sr": 3,
"B": 1,
"N": 3
} | Sr3BN3 | AB3C3 | B-N-Sr | 311.42853 | 3.366534 | 22.244895 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
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0,
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[
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0
],
[
-3.9950275109,
-0.3104413891,
3.8843743926
... | -79.210731 | [
[
-1.15737782,
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-0.17709734
],
[
1.21400284,
-1.17139734,
-1.2104538
],
[
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[
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],
[
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0.39724673
],
[
1.31531008,
1.1846... | [
40.96302075,
38.08188147,
2.3203938,
-13.73020955,
9.21268803,
11.86524813
] | matpes-20240214_1029665_4 | 0 | PBE | null | -4.26469 | [
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2.0763364433,
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0.8128217011,
0.8020581585,
0.5192304033,
0.6949568833,
1.7691633768,
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] | [
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0.979424,
0.955985,
7.068143,
6.967281,
7.036038,
6.916084,
6.960302,
6.98077
] | [
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0.00026,
0.004051,
0.002696,
0.000436,
0.000454,
-0.18738,
-0.019724,
-0.100451
] | {
"original_mp_id": "mp-1029665",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.952479,
1.032647,
0.977641,
0.969559,
0.998796,
1.08665,
-0.305633,
-0.219787,
-0.834582,
-0.881718,
-1.052124,
-0.788778,
-1.01376,
-0.92139
] | {
"partial_charges": [
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1.129909,
1.112106,
1.112155,
1.161154,
1.131362,
0.707285,
0.73051,
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-1.355314,
-1.42626,
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],
"bond_order_sums": [
2.257571,
2.062848,
1.903253,
1.90228,
1.874763,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:50.093583+00:00",
"license": null
} | 4 | [
"Co",
"Hg"
] | 2 | {
"Co": 1,
"Hg": 3
} | {
"Co": 1,
"Hg": 3
} | CoHg3 | AB3 | Co-Hg | 80.473593 | 13.633335 | 20.118398 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0,
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],
[
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0
],
[
-0.0155824055,
0.010883254,
4.3120416567
... | -5.334779 | [
[
0.72503227,
-0.41986038,
-1.09015644
],
[
0.44691442,
0.92695487,
0.42288829
],
[
-1.08192001,
-0.89273674,
0.80724594
],
[
-0.09002669,
0.38564225,
-0.13997779
]
] | [
32.48165546,
16.52885529,
36.55667545,
15.06439289,
-25.62712993,
8.85691891
] | matpes-20240214_985285_1 | 0 | PBE | null | -0.909267 | [
1.3749165774,
1.1125701486,
1.6183867902,
0.4200220608
] | [
8.729731,
12.086573,
12.09252,
12.091175
] | [
1.412765,
-0.04548,
-0.045955,
-0.041921
] | {
"original_mp_id": "mp-985285",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.105757,
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0.03538,
0.034026
] | {
"partial_charges": [
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0.017711,
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],
"bond_order_sums": [
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3.241872,
3.020758
],
"spin_moments": [
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-0.036965,
-0.035171,
-0.03768
],
"dipoles": [
[
0.065233,
-0.05556,
-0.087493
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.590698+00:00",
"license": null
} | 11 | [
"C",
"N",
"Sb"
] | 3 | {
"Sb": 2,
"C": 3,
"N": 6
} | {
"Sb": 2,
"C": 3,
"N": 6
} | Sb2(CN2)3 | A2B3C6 | C-N-Sb | 580.544694 | 1.039987 | 52.77679 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.0124361183,
0,
0
],
[
-4.2396735964,
2.65452794,
0
],
[
-1.9667785408,
0.4298597631,
24.266445153
... | -79.126419 | [
[
0.80663916,
-0.21889382,
0.01046164
],
[
0.89488619,
-0.05121171,
-0.33470621
],
[
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-2.09093401,
0.69830508
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[
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-0.96316697
],
[
-0.42257203,
0.60582416,
0.85597588
],
[
-0.03963156,
-0.3538... | [
21.13861902,
26.72283518,
16.43468125,
-3.04471026,
-2.32334836,
-3.28089288
] | matpes-20240214_1245514_3 | 0 | PBE | null | -4.884019 | [
0.8358771948,
0.9568031037,
2.4090482656,
1.7095025896,
1.130612551,
1.6203516955,
1.3334272151,
2.8208605091,
1.5410713151,
1.5565254636,
2.3386657961
] | [
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2.367211,
2.422836,
2.38381,
6.294939,
6.406791,
6.368679,
6.356492,
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-0.000011,
0.000008,
-0.00003,
0.000019,
-0.000014,
0.000035,
0.000034,
0.000021
] | {
"original_mp_id": "mp-1245514",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 155,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.036769,
0.559165,
0.295324,
0.29879,
0.311011,
-0.405778,
-0.411468,
-0.436673,
-0.414902,
-0.411174,
-0.421063
] | {
"partial_charges": [
1.432862,
0.615596,
0.468608,
0.507779,
0.536864,
-0.604869,
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4.296631,
2.725281,
4.360772,
4.340731,
4.326647,
3.157019,
3.43782,
3.34509... |
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