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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} | 10 | [
"Co",
"U"
] | 2 | {
"U": 8,
"Co": 2
} | {
"U": 4,
"Co": 1
} | U4Co | AB4 | Co-U | 186.037715 | 18.048879 | 18.603771 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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[
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... | -100.929616 | [
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[
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[
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[
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0.7089... | [
31.3632916,
47.95716706,
51.31735465,
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14.021098,
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0.000088
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 161,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.068269,
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-0.003576,
0.073982,
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6.40104,
6.232407,
6.813161,
6.599318,
7.06783,
6.838142,
6.397128,
4.461663,... |
{
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"build_date": "2025-03-20 14:40:19.498611+00:00",
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} | 3 | [
"Al",
"Cr"
] | 2 | {
"Al": 1,
"Cr": 2
} | {
"Al": 1,
"Cr": 2
} | AlCr2 | AB2 | Al-Cr | 39.514119 | 5.504033 | 13.171373 | {
"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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[
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... | -21.954613 | [
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],
[
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],
[
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]
] | [
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-71.83896252,
61.98020596,
-64.85477584,
-75.15675768,
31.77608662
] | matpes-20240214_1699_90 | 0 | PBE | null | -3.615157 | [
0.5137296425,
0.6824938055,
0.3818106389
] | [
2.594171,
12.250093,
12.155736
] | [
0.000075,
-0.001889,
0.001773
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 66,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.303643,
0.266061
] | {
"partial_charges": [
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-0.120792
],
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4.34303,
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0.001718
],
"dipoles": [
[
0.001351,
0.004575,
0.001357
],
[
-0.02597,
-0.02186,... |
{
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"build_date": "2025-03-20 14:41:06.086856+00:00",
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} | 5 | [
"O",
"Sb",
"Y"
] | 3 | {
"Y": 1,
"Sb": 1,
"O": 3
} | {
"Y": 1,
"Sb": 1,
"O": 3
} | YSbO3 | ABC3 | O-Sb-Y | 79.257556 | 5.419316 | 15.851511 | {
"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
],
[
3.2524358754,
3.2641193133,
0
],
[
1.2561617916,
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3.818857819
... | -34.828931 | [
[
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],
[
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],
[
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]
] | [
28.65808783,
1.0136862,
34.74955579,
65.08872932,
1.08484297,
36.33365269
] | matpes-20240214_1416619_5 | 0.2729 | PBE | null | -5.300241 | [
0.8572556144,
3.4463086723,
0.7431825427,
2.414259895,
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] | [
8.862485,
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7.25992
] | [
0.000009,
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0.000004,
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 475,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.098563,
0.575492,
-0.565087,
-0.538174,
-0.570794
] | {
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1.725295,
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],
"spin_moments": [
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0.00002,
-0.000001,
0.000004,
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],
"dipoles": [
[
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:05.596307+00:00",
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} | 6 | [
"Hf",
"Si",
"Te"
] | 3 | {
"Hf": 2,
"Si": 2,
"Te": 2
} | {
"Hf": 1,
"Si": 1,
"Te": 1
} | HfSiTe | ABC | Hf-Si-Te | 135.758855 | 8.174958 | 22.626476 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"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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0
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[
0,
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0
],
[
0,
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],
"pbc": [
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... | -41.262933 | [
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[
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] | [
7.53349192,
7.53349192,
13.68680291,
0,
0,
0
] | mp-13963 | 0 | PBE | -0.715396 | -5.218466 | [
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0,
0,
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0.000002,
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"md_ensemble": null,
"md_temperature": null,
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} | [
0.583355,
0.583355,
-0.402361,
-0.40234,
-0.18101,
-0.180999
] | {
"partial_charges": [
0.731189,
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"bond_order_sums": [
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3.0375
],
"spin_moments": [
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-0.000015,
-0.000007,
-0.000007,
0.000016,
... |
{
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"build_date": "2025-03-20 14:41:24.957625+00:00",
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} | 36 | [
"Cs",
"H",
"Mo",
"Na",
"O"
] | 5 | {
"Cs": 4,
"Na": 4,
"Mo": 4,
"H": 8,
"O": 16
} | {
"Cs": 1,
"Na": 1,
"Mo": 1,
"H": 2,
"O": 4
} | CsNaMo(HO2)2 | ABCD2E4 | Cs-H-Mo-Na-O | 705.416085 | 2.992845 | 19.594891 | {
"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
],
[
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2.2286253116,
12.2836437803
... | -212.946521 | [
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[
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[
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[
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-1.12733... | [
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15.47870338,
-19.37230779,
-9.90761112,
4.01477212,
12.98173462
] | matpes-20240214_1213441_5 | 3.6878 | PBE | null | -4.427699 | [
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3.7758356948,
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1.0460845282,... | [
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7.063443,
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-0.000148,
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-0.00... | {
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"md_pressure": 1,
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} | [
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-0.661602,
-0.698245,
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-... | {
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-0.86311... |
{
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"build_date": "2025-03-20 14:40:04.126254+00:00",
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} | 2 | [
"Pt",
"Ru"
] | 2 | {
"Ru": 1,
"Pt": 1
} | {
"Ru": 1,
"Pt": 1
} | RuPt | AB | Pt-Ru | 31.275668 | 15.723894 | 15.637834 | {
"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
],
[
-0.3502293283,
0.7484133378,
4.7870012787
... | -14.509312 | [
[
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],
[
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]
] | [
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-77.07886666,
-143.05917564,
1.93989746,
-109.16879756,
-72.12127595
] | matpes-20240214_1120769_21 | 0 | PBE | null | -6.159012 | [
0.4013755479,
0.4013755479
] | [
13.786313,
10.213687
] | [
0.001496,
0.000191
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
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"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
[
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]
],
"rsquared_mome... |
{
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"build_date": "2025-03-20 14:41:16.734621+00:00",
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} | 6 | [
"Ge",
"Mg",
"Mn"
] | 3 | {
"Mg": 2,
"Mn": 2,
"Ge": 2
} | {
"Mg": 1,
"Mn": 1,
"Ge": 1
} | MgMnGe | ABC | Ge-Mg-Mn | 105.175552 | 4.795938 | 17.529259 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
],
[
0,
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]
],
"pbc": [
true,
... | -31.067246 | [
[
0,
0,
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],
[
0,
0,
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],
[
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],
[
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],
[
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],
[
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]
] | [
-61.15237881,
-61.15237881,
-33.20149143,
0,
0,
0
] | mp-20354 | 0 | PBE | -0.189772 | -3.199501 | [
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0.34395853,
0,
0,
0.65555308,
0.65555308
] | [
6.513096,
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} | 14 | [
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} | La3SiPd5 | AB3C5 | La-Pd-Si | 379.531753 | 8.548343 | 21.085097 | {
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0,
1.89354941
],
[
1.76288415,
5.82102915,
2.19493306
],
[
-0.00990065,
0.04097255,
6.465918... | -108.50115 | [
[
0.05099864,
-0.08427236,
-0.1228657
],
[
-0.05099864,
0.08427236,
0.1228657
],
[
-0.04271157,
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0.10290053
],
[
0.04271157,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03949466,
1.128510... | [
46.7269934,
46.25970321,
48.02542016,
4.17973048,
-0.65112483,
-1.73490744
] | mp-7085 | 0 | PBE | -0.150816 | -5.954742 | [
0.1574759416,
0.1574759416,
0.1574759376,
0.1574759376,
0,
0,
1.1332030479,
1.1332030479,
1.1332031382,
1.1332031382,
0.7423974627,
0.7423974627,
0.742397522,
0.742397522
] | [
21.393258,
21.393274,
21.393274,
21.393258,
13.402512,
13.402512,
4.817302,
4.817302,
4.817302,
4.817302,
5.088496,
5.087857,
5.088496,
5.087857
] | [
-1.540094,
-1.540094,
-1.540094,
-1.540094,
-0.600868,
-0.600868,
0.03416,
0.03416,
0.03416,
0.03416,
-0.038846,
-0.038864,
-0.038846,
-0.038864
] | {
"original_mp_id": "mp-7085",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"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 14:40:52.372856+00:00",
"license": null
} | 4 | [
"Eu",
"I",
"P"
] | 3 | {
"Eu": 2,
"P": 1,
"I": 1
} | {
"Eu": 2,
"P": 1,
"I": 1
} | Eu2PI | ABC2 | Eu-I-P | 166.984286 | 4.592332 | 41.746071 | {
"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": [
[
8.9366409669,
0,
0
],
[
2.7470555042,
4.9126827426,
0
],
[
0.1490815177,
1.1307897274,
3.8034925933
... | -32.056421 | [
[
1.13981126,
-0.84574779,
0.53239585
],
[
-1.66005139,
0.19034509,
-0.00382648
],
[
-0.14211224,
0.20600241,
-0.28519912
],
[
0.66235237,
0.44940029,
-0.24337024
]
] | [
-16.58008652,
-28.97734386,
10.65443762,
11.62881184,
-4.0768548,
20.01971065
] | matpes-20240214_569689_12 | 0 | PBE | null | -2.752128 | [
1.5158840239,
1.6709328271,
0.3794356595,
0.836600476
] | [
15.795586,
15.916494,
6.459288,
7.828631
] | [
7.04009,
7.209253,
-0.185099,
0.172027
] | {
"original_mp_id": "mp-569689",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.372594,
0.305921,
-0.589367,
-0.089147
] | {
"partial_charges": [
0.9205,
0.858415,
-1.199943,
-0.578973
],
"bond_order_sums": [
2.104645,
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2.29556,
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],
"spin_moments": [
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7.254081,
-0.219382,
0.006029
],
"dipoles": [
[
0.361918,
-0.106052,
0.013495
... |
{
"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 14:40:38.286156+00:00",
"license": null
} | 2 | [
"C",
"Si"
] | 2 | {
"Si": 1,
"C": 1
} | {
"Si": 1,
"C": 1
} | SiC | AB | C-Si | 20.954358 | 3.177444 | 10.477179 | {
"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": [
[
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0,
0
],
[
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2.9822006427,
0
],
[
1.9163728045,
-0.7817375503,
2.3605333873
... | -13.068989 | [
[
0.62429992,
0.48237808,
0.6912621
],
[
-0.62429992,
-0.48237808,
-0.6912621
]
] | [
0.7674833,
-306.23499465,
65.38592801,
-301.72162214,
-113.44316526,
213.03001003
] | matpes-20240214_8062_162 | 0 | PBE | null | -5.49017 | [
1.0489434175,
1.0489434175
] | [
1.754648,
6.245352
] | [
0.000045,
0.000159
] | {
"original_mp_id": "mp-8062",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 849,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.119085,
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] | {
"partial_charges": [
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],
"bond_order_sums": [
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],
"spin_moments": [
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],
"dipoles": [
[
-0.014596,
-0.034876,
-0.007046
],
[
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0.096405,
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]
],
"rsquared_m... |
{
"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 14:42:00.288488+00:00",
"license": null
} | 22 | [
"Co",
"O",
"Se"
] | 3 | {
"Co": 2,
"Se": 4,
"O": 16
} | {
"Co": 1,
"Se": 2,
"O": 8
} | Co(SeO4)2 | AB2C8 | Co-O-Se | 319.680213 | 3.582544 | 14.530919 | {
"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": [
[
6.5664060587,
0,
0
],
[
-0.8721689105,
7.3022901772,
0
],
[
-0.5497999853,
3.7365042656,
6.6669766468
... | -107.824483 | [
[
0.43478249,
-0.00140607,
1.71694349
],
[
0.53289997,
0.08396722,
1.42603991
],
[
0.0463558,
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-3.78552477
],
[
-1.84445533,
-3.07996716,
2.20226851
],
[
-1.90501494,
-0.46486658,
-0.22167802
],
[
0.55436638,
-1.3349... | [
18.82576654,
29.40176983,
67.29926019,
-27.40028467,
13.49520182,
28.37944919
] | matpes-20240214_1190800_6 | 0.0867 | PBE | null | -3.482174 | [
1.7711388253,
1.5246713406,
3.7998228307,
4.2116742231,
1.9734041663,
1.5427079422,
2.4804380625,
2.8359606226,
0.7819873516,
1.0931826502,
0.1209196068,
0.9930237371,
0.820673175,
1.2850953635,
1.417875232,
1.8172717271,
1.9985260954,
2.2742886704,
1.0919828949,
1.0749813199,
... | [
7.754361,
7.732432,
4.253318,
4.323004,
4.268579,
4.315616,
6.228178,
6.516382,
6.045909,
6.387875,
6.906765,
6.847223,
6.914186,
6.910224,
6.875698,
6.807059,
6.894043,
6.891777,
6.437528,
6.303846,
6.275021,
6.110974
] | [
1.661667,
2.271118,
0.00292,
-0.004506,
-0.002761,
0.012927,
0.546504,
0.012532,
-0.858293,
0.139382,
0.034596,
0.052937,
0.018511,
0.0213,
0.00099,
0.006458,
-0.005108,
0.003859,
0.031673,
0.539036,
0.228245,
-0.700811
] | {
"original_mp_id": "mp-1190800",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.646713,
0.609961,
0.606091,
0.579217,
0.64218,
0.629994,
-0.136171,
-0.199371,
-0.007832,
-0.170243,
-0.356208,
-0.307746,
-0.353538,
-0.345484,
-0.322218,
-0.317862,
-0.317026,
-0.303306,
-0.236269,
-0.150468,
-0.162405,
-0.028011
] | {
"partial_charges": [
0.773515,
0.926512,
1.122435,
0.975032,
1.135458,
1.096636,
-0.117985,
-0.318394,
0.016134,
-0.307177,
-0.585325,
-0.489211,
-0.684266,
-0.560894,
-0.566788,
-0.583469,
-0.556553,
-0.591533,
-0.301244,
-0.214456,
... |
{
"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 14:40:11.534388+00:00",
"license": null
} | 4 | [
"Cu",
"O",
"V"
] | 3 | {
"V": 1,
"Cu": 1,
"O": 2
} | {
"V": 1,
"Cu": 1,
"O": 2
} | VCuO2 | ABC2 | Cu-O-V | 50.33055 | 4.832974 | 12.582637 | {
"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": [
[
2.8050871275,
0,
0
],
[
0.5076240308,
2.8137729979,
0
],
[
0.0148234097,
-0.7011450755,
6.3767040428
... | -26.65847 | [
[
0.39955541,
-0.37967056,
1.74891736
],
[
0.06657978,
-0.03693408,
0.91761152
],
[
-0.04279937,
0.2440781,
-1.63299064
],
[
-0.42333582,
0.17252654,
-1.03353824
]
] | [
-72.37585867,
29.38236312,
12.54344066,
5.75011943,
13.1646048,
-26.6924823
] | matpes-20240214_997181_25 | 0 | PBE | null | -4.928718 | [
1.8337137704,
0.9207648424,
1.6516853015,
1.1301238503
] | [
9.249873,
16.47231,
7.093329,
7.184489
] | [
1.417128,
0.02867,
0.011269,
0.056508
] | {
"original_mp_id": "mp-997181",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 466,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.019344,
0.362258,
-0.656348,
-0.725254
] | {
"partial_charges": [
1.607808,
0.355828,
-0.845286,
-1.118351
],
"bond_order_sums": [
2.754844,
2.438558,
2.566801,
2.37825
],
"spin_moments": [
1.46366,
0.012291,
-0.000777,
0.0384
],
"dipoles": [
[
-0.005333,
-0.00141,
-0.035928
... |
{
"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 14:41:31.858453+00:00",
"license": null
} | 4 | [
"Cu",
"Sc",
"Zn"
] | 3 | {
"Sc": 2,
"Zn": 1,
"Cu": 1
} | {
"Sc": 2,
"Zn": 1,
"Cu": 1
} | Sc2ZnCu | ABC2 | Cu-Sc-Zn | 71.114968 | 5.110554 | 17.778742 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.28834222,
3.28834222
],
[
3.28834222,
0,
3.28834222
],
[
3.28834222,
3.28834222,
0
]
],
... | -18.61977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
18.19525889,
18.19525889,
18.19525889,
0,
0,
0
] | mp-978523 | 0 | PBE | -0.321836 | -3.527998 | [
0,
0,
0,
0
] | [
9.659297,
9.659456,
13.321351,
18.359898
] | [
0.000002,
0.000002,
-0.000002,
0.000006
] | {
"original_mp_id": "mp-978523",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.005783,
0.005792,
-0.016645,
0.005071
] | {
"partial_charges": [
0.914166,
0.914167,
-0.888646,
-0.939686
],
"bond_order_sums": [
2.524259,
2.52426,
3.04486,
2.914986
],
"spin_moments": [
0.000002,
0.000002,
0.000001,
0.000004
],
"dipoles": [
[
0.000026,
0.000026,
0.000026
... |
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