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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} | 6 | [
"Er",
"Ge",
"Ni"
] | 3 | {
"Er": 2,
"Ni": 2,
"Ge": 2
} | {
"Er": 1,
"Ni": 1,
"Ge": 1
} | ErNiGe | ABC | Er-Ge-Ni | 106.786388 | 9.286284 | 17.797731 | {
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"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
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],
"pbc": ... | -34.108831 | [
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] | [
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} | [
0.471282,
0.471185,
0.051829,
0.05177,
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-0.52308
] | {
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4.248606,
4.248634
],
"spin_moments": [
2.681684,
2.681684,
0.020879,
0.020879,
0.003725,
... |
{
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"build_date": "2025-03-20 14:41:10.917323+00:00",
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} | 3 | [
"Co",
"Sn",
"V"
] | 3 | {
"V": 1,
"Co": 1,
"Sn": 1
} | {
"V": 1,
"Co": 1,
"Sn": 1
} | VCoSn | ABC | Co-Sn-V | 49.140015 | 7.724332 | 16.380005 | {
"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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0
],
[
-1.1923597695,
-2.1555889743,
3.6652898094
... | -18.884791 | [
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],
[
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] | [
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-25.98444241,
28.37603286,
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-34.2305553
] | matpes-20240214_1018119_151 | 0 | PBE | null | -4.308894 | [
0.2746720671,
0.4610560667,
0.681321427
] | [
10.329884,
9.402941,
14.267175
] | [
0.401272,
0.62944,
0.01263
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 948,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.398311,
0.017209,
-0.415519
] | {
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],
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3.585865,
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],
"dipoles": [
[
-0.007972,
0.01398,
-0.0137
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[
0.010637,
0.009758,
... |
{
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"build_date": "2025-03-20 14:42:16.173530+00:00",
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} | 29 | [
"C",
"Cl",
"H",
"N",
"Pt"
] | 5 | {
"H": 16,
"Pt": 1,
"C": 4,
"N": 2,
"Cl": 6
} | {
"H": 16,
"Pt": 1,
"C": 4,
"N": 2,
"Cl": 6
} | H16PtC4(NCl3)2 | AB2C4D6E16 | C-Cl-H-N-Pt | 387.109309 | 2.14473 | 13.348597 | {
"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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0
],
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0
],
[
0,
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]
],
"pbc": ... | -135.9204 | [
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],
[
0.22965707,
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[
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[
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0.017462... | [
6.58257807,
1.11745386,
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0,
0
] | mp-684919 | 2.1245 | PBE | -0.376396 | -3.610005 | [
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0.2792660222,
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0.27926... | [
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} | [
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... | {
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{
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} | 16 | [
"B",
"O",
"P",
"Sr"
] | 4 | {
"Sr": 6,
"B": 2,
"P": 2,
"O": 6
} | {
"Sr": 3,
"B": 1,
"P": 1,
"O": 3
} | Sr3BPO3 | ABC3D3 | B-O-P-Sr | 311.957037 | 3.754218 | 19.497315 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
0
],
[
-2.654271,
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0
],
[
0,
0,
12.782437
]
],
"pbc": [
true,... | -101.112996 | [
[
0,
0,
-0.00448946
],
[
0,
0,
0
],
[
0,
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0
],
[
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[
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[
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[
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... | [
-0.98011732,
-0.98011722,
-1.01851419,
0,
0,
0
] | matpes-20240214_9702_0 | 2.0124 | PBE | null | -5.456589 | [
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} | [
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1.621507,
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1.72... |
{
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"build_date": "2025-03-20 14:41:29.081633+00:00",
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} | 10 | [
"As",
"Br",
"Hg",
"K"
] | 4 | {
"K": 2,
"Hg": 1,
"As": 1,
"Br": 6
} | {
"K": 2,
"Hg": 1,
"As": 1,
"Br": 6
} | K2HgAsBr6 | ABC2D6 | As-Br-Hg-K | 406.203334 | 3.405803 | 40.620333 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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[
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[
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... | -23.105842 | [
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... | [
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5.80191933,
4.22576173,
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] | matpes-20240214_1112208_0 | 0.1501 | PBE | null | -1.967616 | [
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} | [
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1.552001,... |
{
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"build_date": "2025-03-20 14:41:35.565613+00:00",
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} | 20 | [
"O",
"Si",
"Th"
] | 3 | {
"Th": 4,
"Si": 8,
"O": 8
} | {
"Th": 1,
"Si": 2,
"O": 2
} | Th(SiO)2 | AB2C2 | O-Si-Th | 367.182172 | 5.792413 | 18.359109 | {
"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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... | -137.903997 | [
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[
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[
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-0.663... | [
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32.24173055,
42.32066043,
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0.2220492114,
1.8325039455,
1.7050442744
] | [
8.259433,
15.599572,
6.140996
] | [
0.014164,
0.58473,
0.262686
] | {
"original_mp_id": "mp-1245814",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.574724,
0.316128,
-0.890852
] | {
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0.097955,
-0.851868
],
"bond_order_sums": [
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"dipoles": [
[
0.009725,
-0.009588,
-0.030773
],
[
-0.014274,
0.008468... |
{
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"build_date": "2025-03-20 14:42:03.555548+00:00",
"license": null
} | 30 | [
"Cr",
"O",
"P",
"Zn"
] | 4 | {
"Zn": 2,
"Cr": 4,
"P": 4,
"O": 20
} | {
"Zn": 1,
"Cr": 2,
"P": 2,
"O": 10
} | ZnCr2(PO5)2 | AB2C2D10 | Cr-O-P-Zn | 322.280024 | 4.032766 | 10.742667 | {
"crystal_system": "Orthorhombic",
"symbol": "Fddd",
"number": 70,
"point_group": "mmm",
"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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],
[
-3.334839,
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],
[
0.043497,
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8.800254
... | -218.000518 | [
[
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0.01657456
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[
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[
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[
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[
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-0.01015... | [
-57.89114539,
-41.44932857,
-24.38875021,
5.06397488,
2.50130623,
12.60637693
] | mp-1044104 | 0 | PBE | -1.908755 | -5.256893 | [
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0.0203944197,
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0.3759295399,
0.1385970583,
0.7818470509,
0.7755789639,
0.7797912271,
0.3774317394,
... | [
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10.062212,
10.060985,
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1.308994,
1.308442,
1.308661,
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7.401001,
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6.797246,
7.3992,
7.402834,
7.401711,
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7.364451,
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7.36652,
7... | [
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0.031973,
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0.031859,
0.033496,
0.032029,
0.031811,
0.009186,
0.009229,
0.009184,
... | {
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"md_ensemble": null,
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} | [
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-0.373681,
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-0.373783,
-0.355019,
-0.355012,
-... | {
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-0.8... |
{
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"build_date": "2025-03-20 14:41:17.231840+00:00",
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} | 4 | [
"Mn",
"Nb",
"V"
] | 3 | {
"Mn": 2,
"Nb": 1,
"V": 1
} | {
"Mn": 2,
"Nb": 1,
"V": 1
} | Mn2NbV | ABC2 | Mn-Nb-V | 54.102909 | 7.787355 | 13.525727 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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],
[
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0
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[
-2.1098494058,
-4.3848046153,
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... | -36.560857 | [
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[
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[
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] | [
-66.75210096,
-49.36853134,
74.2155042,
-3.57015338,
4.62782033,
21.08671046
] | matpes-20240214_1096096_10 | 0 | PBE | null | -5.030464 | [
0.3033407643,
0.4881596166,
0.7092334437,
0.5873097203
] | [
13.447135,
13.511022,
10.558223,
10.48362
] | [
-0.014976,
0.027001,
-0.003409,
-0.003112
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 137,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.211753,
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0.206274,
0.240216
] | {
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],
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],
"dipoles": [
[
-0.024009,
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0.002831
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
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"build_date": "2025-03-20 14:40:44.409263+00:00",
"license": null
} | 3 | [
"Ru",
"Sb",
"Ti"
] | 3 | {
"Ti": 1,
"Sb": 1,
"Ru": 1
} | {
"Ti": 1,
"Sb": 1,
"Ru": 1
} | TiSbRu | ABC | Ru-Sb-Ti | 56.050872 | 8.019553 | 18.683624 | {
"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": [
[
3.1233777785,
0,
0
],
[
0.4559995013,
3.9613139788,
0
],
[
-0.9753679748,
-2.26754359,
4.5302126948
... | -21.35769 | [
[
-0.12304918,
-0.12426212,
0.4514756
],
[
0.21218809,
0.01827084,
0.26846939
],
[
-0.08913891,
0.10599128,
-0.719945
]
] | [
32.83497298,
38.62399681,
-7.05670515,
5.72992319,
13.94208648,
-23.27102865
] | matpes-20240214_31458_38 | 0 | PBE | null | -5.277773 | [
0.4841615356,
0.342685603,
0.7331443921
] | [
8.785551,
5.312498,
14.90195
] | [
0.000032,
-0.000025,
-0.000104
] | {
"original_mp_id": "mp-31458",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 85,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.356293,
-0.298528,
-0.057764
] | {
"partial_charges": [
0.871943,
-0.085312,
-0.786631
],
"bond_order_sums": [
3.314874,
4.33363,
4.974259
],
"spin_moments": [
0.000002,
-0.000016,
-0.000083
],
"dipoles": [
[
-0.015338,
-0.004254,
0.005401
],
[
0.021514,
0.0624... |
{
"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 14:40:56.912691+00:00",
"license": null
} | 3 | [
"Be",
"Sc",
"Sr"
] | 3 | {
"Sr": 1,
"Sc": 1,
"Be": 1
} | {
"Sr": 1,
"Sc": 1,
"Be": 1
} | SrScBe | ABC | Be-Sc-Sr | 92.167933 | 2.550915 | 30.722644 | {
"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": [
[
5.7351822603,
0,
0
],
[
2.8567149728,
4.5923245895,
0
],
[
2.6599955422,
1.3394278184,
3.4994520372
... | -8.278704 | [
[
-0.13891445,
-0.25264836,
0.71237321
],
[
0.21743186,
-0.12468544,
-1.16144778
],
[
-0.07851741,
0.37733381,
0.44907458
]
] | [
-24.77600926,
-4.39180867,
-26.40525243,
-13.75213503,
-0.77243673,
22.53747566
] | matpes-20240214_631468_8 | 0 | PBE | null | -2.02606 | [
0.7685076503,
1.1881851785,
0.5917886162
] | [
9.163746,
10.563321,
5.272933
] | [
0.001755,
0.008579,
0.002751
] | {
"original_mp_id": "mp-631468",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.109223,
0.116204,
-0.006981
] | {
"partial_charges": [
0.670123,
0.271004,
-0.941127
],
"bond_order_sums": [
2.481541,
2.395635,
2.431085
],
"spin_moments": [
0.002137,
0.008954,
0.001994
],
"dipoles": [
[
-0.044589,
0.016407,
0.113983
],
[
-0.004935,
0.016118... |
{
"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 14:41:35.105080+00:00",
"license": null
} | 11 | [
"Ho",
"O",
"V"
] | 3 | {
"Ho": 2,
"V": 2,
"O": 7
} | {
"Ho": 2,
"V": 2,
"O": 7
} | Ho2V2O7 | A2B2C7 | Ho-O-V | 163.090671 | 5.536188 | 14.826425 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.749796,
3.331111,
0
],
[
-4.749796,
3.331111,
0
],
[
0,
0.962456,
5.153889
]
],
"pbc": ... | -97.553084 | [
[
-0.13992552,
0,
0
],
[
0.13992552,
0,
0
],
[
0,
-0.02122401,
-0.22779228
],
[
0,
0.02122401,
0.22779228
],
[
-0.89661804,
0.07999991,
0.66820083
],
[
0.89661804,
0.07999991,
0.66820083
],
[
0,
0.32979076,
-... | [
-36.7464832,
-19.65597984,
-36.9362287,
2.94189514,
0,
0
] | mp-753937 | 0.3003 | PBE | -2.904247 | -6.445259 | [
0.13992552,
0.13992552,
0.228778892,
0.228778892,
1.1210781616,
1.1210781616,
0.9273820374,
0.9273820374,
0,
1.1210781616,
1.1210781616
] | [
18.946506,
18.946506,
8.987144,
8.987142,
7.175831,
7.175793,
7.216312,
7.216814,
6.996328,
7.175831,
7.175793
] | [
3.793647,
3.793647,
-0.868476,
-0.868476,
0.015487,
0.015487,
0.012016,
0.012013,
0.063681,
0.015487,
0.015487
] | {
"original_mp_id": "mp-753937",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.359031,
1.359031,
1.321543,
1.321543,
-0.793587,
-0.793587,
-0.775598,
-0.775598,
-0.635603,
-0.793587,
-0.793587
] | {
"partial_charges": [
2.060436,
2.060435,
1.981731,
1.981731,
-1.16434,
-1.16434,
-1.223602,
-1.223602,
-0.979768,
-1.16434,
-1.16434
],
"bond_order_sums": [
2.412186,
2.412187,
2.895222,
2.895222,
1.879033,
1.879033,
1.987685,
1.987685,... |
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