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 14:40:51.196884+00:00",
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} | 2 | [
"Zn",
"Zr"
] | 2 | {
"Zr": 1,
"Zn": 1
} | {
"Zr": 1,
"Zn": 1
} | ZrZn | AB | Zn-Zr | 46.644348 | 5.576136 | 23.322174 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0,
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[
-0.9253058594,
3.1001187494,
0
],
[
-2.179311111,
-1.8879900753,
4.3970580653
... | -9.068608 | [
[
0.07142764,
0.06524221,
0.04337162
],
[
-0.07142764,
-0.06524221,
-0.04337162
]
] | [
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-110.49802768,
-31.35250917,
58.56834309,
-45.32686754,
-36.75623577
] | matpes-20240214_570276_10 | 0 | PBE | null | -3.410098 | [
0.1060167494,
0.1060167494
] | null | null | {
"original_mp_id": "mp-570276",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 899,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:42:31.591172+00:00",
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} | 13 | [
"K",
"Mg",
"Na",
"O",
"Ti"
] | 5 | {
"K": 2,
"Na": 2,
"Mg": 1,
"Ti": 2,
"O": 6
} | {
"K": 2,
"Na": 2,
"Mg": 1,
"Ti": 2,
"O": 6
} | K2Na2MgTi2O6 | AB2C2D2E6 | K-Mg-Na-O-Ti | 209.25238 | 2.699776 | 16.096337 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"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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[
5.70499046,
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],
[
-0.02453582,
5.97771444,
2.88866713
],
[
-0.42926158,
0.24871458,
... | -78.292788 | [
[
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],
[
0.01033707,
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],
[
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],
[
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],
[
0,
0,
0
],
[
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],
... | [
2.79494668,
-5.81245309,
-2.19921442,
-3.31118849,
0.194133,
-5.1422253
] | mp-2218980 | 0 | PBE | -2.054861 | -4.875157 | [
0.0318247614,
0.0318247614,
0.0132835811,
0.0132835811,
0,
0.3321665102,
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0.1747860486,
0.1327296627,
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8.07004,
7.464654,
7.326249,
7.326287,
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0.001373,
0.007214,
0.007214,
0.002903,
0.001797,
0.001797,
0.002903,
0.001161,
0.001161
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.688579,
0.688577,
0.560568,
0.560569,
0.549358,
1.08424,
1.08425,
-0.849121,
-0.858279,
-0.858281,
-0.849121,
-0.900672,
-0.900668
] | {
"partial_charges": [
0.689052,
0.689051,
0.703528,
0.703532,
1.311782,
1.824836,
1.824859,
-1.321459,
-1.274929,
-1.274932,
-1.321482,
-1.276923,
-1.276913
],
"bond_order_sums": [
1.05719,
1.057194,
0.82795,
0.827951,
1.585212,
2.917871... |
{
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"build_date": "2025-03-20 14:40:35.786274+00:00",
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} | 7 | [
"Fe",
"Mg",
"O",
"P"
] | 4 | {
"Mg": 1,
"Fe": 1,
"P": 1,
"O": 4
} | {
"Mg": 1,
"Fe": 1,
"P": 1,
"O": 4
} | MgFePO4 | ABCD4 | Fe-Mg-O-P | 113.218476 | 2.568449 | 16.174068 | {
"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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0,
0
],
[
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4.7839025922,
0
],
[
-2.5709135224,
2.9636573156,
4.5393580177
... | -46.803615 | [
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[
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[
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[
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],
[
0.56193833,
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1.18801585
],
[
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0.84566555,... | [
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-42.44558576,
-95.28717799,
-69.01074037,
-7.04988475,
0.71089919
] | matpes-20240214_2210710_2 | 0 | PBE | null | -5.059001 | [
0.7721487081,
1.07186595,
1.002544508,
1.4897417713,
1.3382254923,
1.507535004,
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] | [
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13.211687,
1.361694,
7.555523,
7.514447,
7.513079,
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] | [
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3.019076,
0.002363,
-0.015026,
0.01931,
0.03261,
0.004426
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.806317,
0.417145,
0.391587,
-0.406583,
-0.424151,
-0.378723,
-0.405592
] | {
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1.42306,
0.46605,
1.532567,
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-0.873459
],
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5.4281,
2.081406,
2.383815,
2.436239,
2.300708
],
"spin_moments": [
-0.074295,
3.055572,
-0.002483,
... |
{
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"build_date": "2025-03-20 14:41:09.903476+00:00",
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} | 4 | [
"Ru",
"U"
] | 2 | {
"U": 1,
"Ru": 3
} | {
"U": 1,
"Ru": 3
} | URu3 | AB3 | Ru-U | 95.084169 | 9.452135 | 23.771042 | {
"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
],
[
1.5232023609,
5.6707587792,
0
],
[
-2.2371982568,
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3.7996411998
... | -35.148717 | [
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[
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[
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[
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] | [
70.63036412,
-125.99090748,
-23.84781124,
70.41082413,
-66.49035609,
-67.55271229
] | matpes-20240214_1263_11 | 0 | PBE | null | -6.359469 | [
0.7482240782,
4.2987969197,
1.8850227727,
3.5765169428
] | [
12.792444,
14.437689,
14.352378,
14.417489
] | [
0.871185,
-0.011006,
0.244222,
-0.043318
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 616,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.278682,
-0.130873,
-0.02512,
-0.122689
] | {
"partial_charges": [
0.910825,
-0.37805,
-0.201014,
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],
"bond_order_sums": [
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5.790327,
5.074049,
5.6584
],
"spin_moments": [
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-0.031351,
0.131911,
-0.058002
],
"dipoles": [
[
0.064747,
0.005815,
-0.024746
... |
{
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"build_date": "2025-03-20 14:41:35.821513+00:00",
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} | 40 | [
"C",
"Cd",
"Ni"
] | 3 | {
"Cd": 8,
"Ni": 24,
"C": 8
} | {
"Cd": 1,
"Ni": 3,
"C": 1
} | CdNi3C | ABC3 | C-Cd-Ni | 525.421169 | 7.597641 | 13.135529 | {
"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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0,
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],
[
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8.9862244931,
0
],
[
3.7150865964,
-1.048182922,
7.7113451847
... | -196.774314 | [
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[
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[
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[
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[
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-0.056... | [
15.03437772,
11.17219317,
21.0665109,
-55.59780834,
-3.50358256,
35.75475637
] | matpes-20240214_1206343_11 | 0 | PBE | null | -4.49357 | [
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2.1794013324,
0.2533557937,
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1.0496462406,
0.6478628525,
0.4194920952,
1.4025361631,
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... | [
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16.032575,
15.70681,
15.850485,
15.710018,
15.745186,
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15.78683... | [
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0.000414,
0.000017,
-0.000081,
-0.000139,
-0.000063,
0.000022,
-0.000... | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 76,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.054323,
0.180462,
0.139141,
0.104743,
0.03717,
0.139521,
0.219924,
0.165... | {
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0.080309,
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0.320122,
0.29326,
0.110847,
0.196226,
0.223101,
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0.196816,
0.199926,
0.125401,
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0.23646,
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0.277711,
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{
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"build_date": "2025-03-20 14:40:21.888432+00:00",
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} | 4 | [
"Cl",
"La"
] | 2 | {
"La": 3,
"Cl": 1
} | {
"La": 3,
"Cl": 1
} | La3Cl | AB3 | Cl-La | 129.189461 | 5.811968 | 32.297365 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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0,
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],
[
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3.3694303463,
0
],
[
-0.8665909552,
-0.8979938428,
10.228548214
... | -18.549613 | [
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[
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],
[
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]
] | [
35.802495,
-0.83453653,
27.72630015,
-23.32600669,
15.20368981,
21.11304885
] | matpes-20240214_1185003_3 | 0 | PBE | null | -4.101873 | [
0.661649206,
0.2596545027,
1.60631039,
0.9826560866
] | [
10.511509,
11.049726,
10.49077,
7.947994
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-0.007304,
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0.00452,
-0.00091
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"md_pressure": 1,
"md_step": 110,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
0.018929,
-0.033341,
-0.415126... |
{
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"build_date": "2025-03-20 14:41:17.878466+00:00",
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} | 12 | [
"N",
"Nb",
"O"
] | 3 | {
"Nb": 1,
"N": 3,
"O": 8
} | {
"Nb": 1,
"N": 3,
"O": 8
} | NbN3O8 | AB3C8 | N-Nb-O | 200.235837 | 2.180388 | 16.68632 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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12.5461445633,
0
],
[
1.3531507148,
-2.4538550404,
2.5370369486
... | -82.353183 | [
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[
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[
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-1.19164... | [
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} | Li2CaMg | ABC2 | Ca-Li-Mg | 1,465.224487 | 0.088698 | 366.306122 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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[
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0
],
[
6.505194,
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10.302534
]
],
"pbc"... | -2.634754 | [
[
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],
[
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[
0,
0,
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] | [
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-0.11869312,
-0.00117577,
-0.00000813,
0.00000575
] | matpes-20240214_1096674_0 | 0.5282 | PBE | null | -0.501037 | [
0.0047733704,
0.0047733704,
0,
0
] | [
2.315126,
2.315126,
10.650081,
8.719668
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-0.000887,
-0.000887,
-0.003303,
-0.004388
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
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} | [
-0.067626,
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0.122085,
0.013167
] | {
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-0.01252,
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-0.002414
],
"dipoles": [
[
0.046942,
-0.00001,
0.00005... |
{
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"build_date": "2025-03-20 14:41:28.868289+00:00",
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} | 6 | [
"Al",
"Np"
] | 2 | {
"Np": 2,
"Al": 4
} | {
"Np": 1,
"Al": 2
} | NpAl2 | AB2 | Al-Np | 122.190967 | 7.908204 | 20.365161 | {
"crystal_system": "Cubic",
"symbol": "Fd-3m",
"number": 227,
"point_group": "m-3m",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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],
[
2e-8,
1e-8,
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] | mp-20660 | 0 | PBE | -0.134557 | -4.290829 | [
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} | [
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} | 14 | [
"Mn",
"N",
"Pb"
] | 3 | {
"Mn": 2,
"Pb": 6,
"N": 6
} | {
"Mn": 1,
"Pb": 3,
"N": 3
} | Mn(PbN)3 | AB3C3 | Mn-N-Pb | 291.450269 | 8.187976 | 20.817876 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
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"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
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[
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... | -82.07975 | [
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[
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[
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],
[
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57.40178741,
-0.15421152,
-13.58427103,
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6.67647689
] | matpes-20240214_1246503_0 | 0 | PBE | null | -3.517883 | [
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13.354139,
13.178419,
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6.167517,
6.099375,
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0.006837,
0.015858,
0.007275,
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-0.021559,
0.072547,
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"md_step": 499,
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} | [
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0.406646,
0.293511,
0.32094,
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-0.623286,
-0.574998,
-0.590086,
-0.663533,
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],
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4.320982,
4.479334,
2.706615,
2.772823,
2.608356,... |
{
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"build_date": "2025-03-20 14:40:52.772257+00:00",
"license": null
} | 12 | [
"Fe",
"Mo",
"Si"
] | 3 | {
"Fe": 4,
"Si": 4,
"Mo": 4
} | {
"Fe": 1,
"Si": 1,
"Mo": 1
} | FeSiMo | ABC | Fe-Mo-Si | 159.415638 | 7.494421 | 13.284637 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
1.1052025322,
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9.0094666665
... | -98.843313 | [
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[
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],
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[
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],
[
-0.38451103,
-0.64658342,
-0.15348335
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[
0.04717876,
-0.137... | [
-20.94323052,
-9.25151767,
-9.96569694,
12.48815965,
-24.72974961,
-3.33593946
] | matpes-20240214_1224916_0 | 0 | PBE | null | -5.325677 | [
0.3712315013,
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0.9763792879,
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0.2930608324,
1.1884800297,
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"md_step": 832,
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} | [
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0.33807,
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-0.685991,
0.495372,
0.418944,
0.441394,
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4.14454,
4.050651,
4.056774,
4.220036,
4.540292,
4.777138,
4.182... |
{
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"build_date": "2025-03-20 14:40:58.794948+00:00",
"license": null
} | 4 | [
"Br",
"Tb"
] | 2 | {
"Tb": 2,
"Br": 2
} | {
"Tb": 1,
"Br": 1
} | TbBr | AB | Br-Tb | 142.705407 | 5.5581 | 35.676352 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"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
],
[
-2.4604639044,
3.0927743781,
0
],
[
-0.7052401444,
-0.6311002521,
3.7176130491... | -25.647614 | [
[
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],
[
-1.27548763,
-0.6683045,
-0.04430607
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[
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0.4758403
],
[
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] | [
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37.70664509,
20.49353429,
14.68429984,
14.18908283,
21.2085413
] | matpes-20240214_27924_2 | 0 | PBE | null | -3.070035 | [
1.4633627182,
1.4406466003,
0.903017903,
0.9430667956
] | [
18.155751,
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7.842305
] | [
6.513659,
6.514341,
0.193488,
0.19485
] | {
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.224441,
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-0.225704
] | {
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0.052721,
0.053352
],
"dipoles": [
[
0.420203,
0.31898,
0.145517
... |
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