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 | [
"Cs",
"H",
"Si",
"Tl"
] | 4 | {
"Cs": 2,
"Tl": 1,
"Si": 1,
"H": 6
} | {
"Cs": 2,
"Tl": 1,
"Si": 1,
"H": 6
} | Cs2TlSiH6 | ABC2D6 | Cs-H-Si-Tl | 184.56622 | 4.537424 | 18.456622 | {
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"symbol": "P1",
"number": 1,
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[
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... | -29.867096 | [
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[
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[
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0.074798... | [
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11.60202819,
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"md_pressure": 1,
"md_step": 3,
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} | [
0.533192,
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-0.559979,
-0.079485,
-0.071719,
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-0.062081,
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-0.06838
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0.807547,
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0.367943,
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1.009965,
1.631859,
4.58237,
1.090279,
1.105808,
1.233724,
1.156237,
1.089697... |
{
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"build_date": "2025-03-20 14:40:44.174010+00:00",
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} | 9 | [
"Cr",
"Si",
"Ti"
] | 3 | {
"Ti": 1,
"Cr": 2,
"Si": 6
} | {
"Ti": 1,
"Cr": 2,
"Si": 6
} | Ti(CrSi3)2 | AB2C6 | Cr-Si-Ti | 120.740959 | 4.406049 | 13.415662 | {
"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
],
[
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... | -58.14485 | [
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0.53731217
],
[
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],
[
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0.91970216
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[
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0.854898... | [
61.6640737,
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52.46972412,
21.39579808,
-19.42284463,
15.76952308
] | matpes-20240214_1217270_19 | 0 | PBE | null | -4.432458 | [
0.6835671631,
0.4974365292,
0.9622566449,
0.7541924116,
0.9312486793,
0.9833441568,
1.4580887956,
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11.636377,
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4.386336,
4.040656,
4.333652,
4.350799,
4.366511,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 612,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.620257,
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-0.376207,
-0.444909,
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0.230538,
0.151402,
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4.102316,
4.301394,
3.804941,
4.608522,
4.493746,
4.287269,
4.460945
],
"spin_... |
{
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"build_date": "2025-03-20 14:40:02.898542+00:00",
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} | 2 | [
"Eu",
"Te"
] | 2 | {
"Eu": 1,
"Te": 1
} | {
"Eu": 1,
"Te": 1
} | EuTe | AB | Eu-Te | 79.773146 | 5.819339 | 39.886573 | {
"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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[
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0
],
[
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-1.002008866,
2.9243958362
... | -14.814586 | [
[
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-0.13697891,
0.01017642
],
[
0.03209533,
0.13697891,
-0.01017642
]
] | [
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43.53080491,
-34.75293717,
-13.56222951,
1.21299378
] | matpes-20240214_19736_9 | 0 | PBE | null | -2.335605 | [
0.1410563416,
0.1410563416
] | [
16.42718,
6.57282
] | [
7.790504,
-0.006075
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 168,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.093778,
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] | {
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],
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-0.000288
],
[
-0.012285,
-0.023827,
-0.005399
]
],
"rsquar... |
{
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} | 10 | [
"N",
"Re",
"Ti"
] | 3 | {
"Ti": 2,
"Re": 2,
"N": 6
} | {
"Ti": 1,
"Re": 1,
"N": 3
} | TiReN3 | ABC3 | N-Re-Ti | 106.78808 | 8.586446 | 10.678808 | {
"crystal_system": "Trigonal",
"symbol": "R3c",
"number": 161,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
[
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2.5522,
0
],
[
3.642597,
0,
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]
],
"pbc": [
... | -95.620446 | [
[
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0,
-0.00320859
],
[
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0,
-0.00320859
],
[
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],
[
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[
-0.0... | [
-3.94206413,
-5.91594256,
-5.72459371,
0,
0.61457109,
0
] | mp-996940 | 0 | PBE | -0.517833 | -6.278773 | [
0.0107933079,
0.0107933079,
0.0114388218,
0.0114388218,
0.0379904169,
0.0379904151,
0.0379904151,
0.0379904169,
0.0379904117,
0.0379904117
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11.04025,
11.04025,
6.291007,
6.291007,
6.291007,
6.291007,
6.291007,
6.291007
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0.000001,
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-0.000003,
-0.000003,
-0.000003,
-0.000003,
-0.000003
] | {
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"md_ensemble": null,
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} | [
1.406401,
1.406401,
1.187905,
1.187905,
-0.864767,
-0.864772,
-0.864772,
-0.864767,
-0.864768,
-0.864768
] | {
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1.460891,
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3.1071,
3.107093,
3.107093,
3.1071,
3.107104,
... |
{
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"build_date": "2025-03-20 14:41:49.715522+00:00",
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} | 28 | [
"Br",
"C",
"Se"
] | 3 | {
"C": 4,
"Se": 16,
"Br": 8
} | {
"C": 1,
"Se": 4,
"Br": 2
} | C(Se2Br)2 | AB2C4 | Br-C-Se | 803.079068 | 4.033358 | 28.681395 | {
"crystal_system": "Orthorhombic",
"symbol": "Pna2_1",
"number": 33,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
0,
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0
],
[
0,
0,
21.39891138
]
],
"pbc": [
true,
... | -101.975486 | [
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],
[
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[
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[
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[
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-0.2518... | [
9.9995855,
16.88304701,
15.84957419,
0,
0,
0
] | mp-28131 | 1.3798 | PBE | 0.146604 | -2.949067 | [
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0.0179828425,
0.0179828425,
0.3930272684,
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0.4055922504,
0.3116197534,
0.3116197534,
0.3116197534,
0.3116197534... | [
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7.337224,
7.337224,
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7.3633... | [
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} | [
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0.135854,
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-0.124842,
-0.124842,
-0.124842,
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-0.1383... | {
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0.225781,
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0.239138,
0.239138,
0.239138,
0.239138,
0.290148,
0.290148,
0.290148,
0.290148,
-0.... |
{
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"build_date": "2025-03-20 14:40:42.464671+00:00",
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} | 6 | [
"Ge",
"La"
] | 2 | {
"La": 1,
"Ge": 5
} | {
"La": 1,
"Ge": 5
} | LaGe5 | AB5 | Ge-La | 138.291295 | 6.029054 | 23.048549 | {
"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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5.5102005741,
0
],
[
1.5921741184,
-0.2481070293,
2.6260410772
... | -26.613682 | [
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],
[
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[
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0.17450181
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[
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0.563... | [
24.09198521,
28.49276086,
28.36863182,
-13.65125058,
17.19090839,
-0.54540674
] | matpes-20240214_1025100_6 | 0 | PBE | null | -3.681584 | [
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0.1349021774,
0.4524350798,
0.4712050491,
0.5444443379,
0.5716899192
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} | [
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0.02724
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... |
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} | 28 | [
"Al",
"Dy",
"Ir"
] | 3 | {
"Dy": 4,
"Al": 18,
"Ir": 6
} | {
"Dy": 2,
"Al": 9,
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} | Dy2(Al3Ir)3 | A2B3C9 | Al-Dy-Ir | 461.869688 | 8.229429 | 16.495346 | {
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"Ga": 1
} | Pu3Ga | AB3 | Ga-Pu | 95.739923 | 13.9053 | 23.934981 | {
"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": [
[
3.98556066,
0,
0
],
[
-0.0608667363,
10.8869578398,
0
],
[
1.1123852981,
2.125817421,
2.2064653347
... | -43.121721 | [
[
0.4353632,
0.97361077,
0.33660501
],
[
0.71793328,
0.1096211,
-0.54985798
],
[
-0.75127044,
-0.64219091,
0.21543259
],
[
-0.40202604,
-0.44104095,
-0.00217961
]
] | [
-12.59248244,
30.33155067,
17.94299503,
-69.99509977,
-51.63875773,
85.88161685
] | matpes-20240214_20486_55 | 0 | PBE | null | -2.93646 | [
1.1183747047,
0.9109274276,
1.0115471515,
0.5967803676
] | [
15.658724,
16.087233,
15.638365,
13.615678
] | [
4.216787,
-3.112339,
4.117309,
0.185514
] | {
"original_mp_id": "mp-20486",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 646,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.267855,
-0.088895,
0.263834,
-0.442794
] | {
"partial_charges": [
0.414517,
-0.301684,
0.386488,
-0.499321
],
"bond_order_sums": [
5.550611,
7.234433,
5.558412,
3.473157
],
"spin_moments": [
4.265587,
-3.114548,
4.180601,
0.07563
],
"dipoles": [
[
0.141758,
0.304962,
-0.156696
... |
{
"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 14:40:42.015122+00:00",
"license": null
} | 12 | [
"N",
"P"
] | 2 | {
"P": 4,
"N": 8
} | {
"P": 1,
"N": 2
} | PN2 | AB2 | N-P | 153.434597 | 2.553544 | 12.786216 | {
"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": [
[
6.7201581189,
0,
0
],
[
-0.5812523844,
3.9802377726,
0
],
[
2.5250183226,
1.6776177025,
5.7363387129
... | -82.414351 | [
[
-0.61172348,
0.55216663,
-1.61095585
],
[
1.04820403,
-0.14012397,
-0.29726882
],
[
-0.09503776,
-0.16775469,
0.18389575
],
[
0.23579649,
0.63767124,
0.67362953
],
[
0.55304286,
-0.58393164,
0.21888258
],
[
1.15405068,
-0.1322... | [
113.35376224,
-7.6019321,
-33.84806211,
-108.5515926,
47.54584674,
84.56577735
] | matpes-20240214_1102941_1 | 0 | PBE | null | -4.155093 | [
1.809495055,
1.0985149825,
0.266442224,
0.9570795885,
0.8335119369,
1.396209037,
1.0991810068,
1.0471257448,
1.2222017571,
1.2456774428,
0.9145919958,
1.8989808018
] | [
2.571639,
2.524304,
2.0067,
2.024776,
6.716461,
6.871034,
6.647511,
5.103615,
6.989227,
6.743446,
4.94025,
6.861035
] | [
0.000423,
0.000435,
0.00012,
0.000006,
0.00013,
-0.00001,
0.000115,
0.000003,
0.000073,
0.000154,
0.000015,
0.000031
] | {
"original_mp_id": "mp-1102941",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.449812,
0.458313,
0.597568,
0.515645,
-0.345331,
-0.348411,
-0.337706,
0.020005,
-0.321265,
-0.360071,
0.023198,
-0.351756
] | {
"partial_charges": [
0.968112,
0.946313,
1.187947,
1.154724,
-0.761071,
-0.686127,
-0.729665,
0.050115,
-0.681928,
-0.754243,
0.058509,
-0.752685
],
"bond_order_sums": [
4.715917,
4.68006,
4.817848,
5.05572,
3.218472,
3.415808,
3.340109... |
{
"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 14:40:25.917650+00:00",
"license": null
} | 2 | [
"Ga",
"N"
] | 2 | {
"Ga": 1,
"N": 1
} | {
"Ga": 1,
"N": 1
} | GaN | AB | Ga-N | 22.786485 | 6.101706 | 11.393243 | {
"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": [
[
3.3253182732,
0,
0
],
[
0.189728381,
7.6520035132,
0
],
[
-1.1619089564,
-2.3768341911,
0.8955069558
... | -10.000164 | [
[
0.68246332,
2.34229624,
1.7941832
],
[
-0.68246332,
-2.34229624,
-1.7941832
]
] | [
-15.37744847,
248.07583276,
267.49034965,
28.25301603,
-7.97602511,
81.22881698
] | matpes-20240214_2853_26 | 0 | PBE | null | -3.338032 | [
3.0283991174,
3.0283991174
] | [
11.483112,
6.516888
] | [
0.000054,
0.000024
] | {
"original_mp_id": "mp-2853",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 139,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.561301,
-0.561301
] | {
"partial_charges": [
1.16975,
-1.16975
],
"bond_order_sums": [
3.193355,
3.122514
],
"spin_moments": [
0.000039,
0.00004
],
"dipoles": [
[
0.053384,
-0.009508,
-0.014943
],
[
0.055864,
-0.052532,
0.020312
]
],
"rsquared_mome... |
{
"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 14:40:21.996992+00:00",
"license": null
} | 4 | [
"Ce",
"Na"
] | 2 | {
"Na": 1,
"Ce": 3
} | {
"Na": 1,
"Ce": 3
} | NaCe3 | AB3 | Ce-Na | 118.372575 | 6.219174 | 29.593144 | {
"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": [
[
3.3511726091,
0,
0
],
[
-1.6687609841,
5.9056806318,
0
],
[
-0.5527550274,
3.2741952267,
5.9811451331
... | -17.164911 | [
[
-0.05714864,
0.12147693,
-0.40271992
],
[
0.17015133,
0.05950216,
0.04413911
],
[
0.12566167,
-0.14569567,
0.45539709
],
[
-0.23866436,
-0.03528342,
-0.09681628
]
] | [
-15.83906053,
36.16100088,
-11.65923344,
-11.54554326,
22.41066114,
29.66616656
] | matpes-20240214_1186164_6 | 0 | PBE | null | -3.156761 | [
0.4245067085,
0.1855808265,
0.4943729292,
0.2599595902
] | [
6.412338,
12.250956,
12.17321,
12.163496
] | [
-0.000621,
0.225861,
0.55137,
-0.165763
] | {
"original_mp_id": "mp-1186164",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.315775,
-0.135375,
-0.075501,
-0.104899
] | {
"partial_charges": [
0.292788,
-0.104209,
-0.085509,
-0.10307
],
"bond_order_sums": [
1.185785,
4.863373,
4.290814,
4.218176
],
"spin_moments": [
-0.000483,
0.229694,
0.573541,
-0.191903
],
"dipoles": [
[
0.002298,
0.016926,
0.007818
... |
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