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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} | 24 | [
"H",
"N",
"Na"
] | 3 | {
"Na": 8,
"H": 8,
"N": 8
} | {
"Na": 1,
"H": 1,
"N": 1
} | NaHN | ABC | H-N-Na | 329.179702 | 1.533699 | 13.715821 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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"angle_tolerance": 5,
"version": "2.5.0"
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[
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... | -98.039521 | [
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[
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[
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5.563752,
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6.407068,
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0.547238,
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"md_pressure": 1,
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} | [
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0.190625,
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{
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"build_date": "2025-03-20 14:41:19.834323+00:00",
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} | 6 | [
"Fe",
"Mn",
"U"
] | 3 | {
"U": 2,
"Mn": 2,
"Fe": 2
} | {
"U": 1,
"Mn": 1,
"Fe": 1
} | UMnFe | ABC | Fe-Mn-U | 94.558898 | 12.250902 | 15.759816 | {
"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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[
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3.4388244549,
0
],
[
-0.9062487861,
-1.973635223,
10.56302884
... | -53.054245 | [
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[
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[
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[
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0.08776292,... | [
92.35137102,
6.81811929,
-70.03315158,
23.79072064,
8.97694468,
-3.45956077
] | matpes-20240214_1216584_6 | 0 | PBE | null | -4.477017 | [
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1.3287125343,
0.7341981335,
1.2630138547,
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0.895946,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 179,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.174242,
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"spin_moments": [
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1.548041,
1.031729,
0.627757,
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... |
{
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"build_date": "2025-03-20 14:41:11.259138+00:00",
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} | 4 | [
"As",
"Pm"
] | 2 | {
"Pm": 1,
"As": 3
} | {
"Pm": 1,
"As": 3
} | PmAs3 | AB3 | As-Pm | 102.562669 | 5.98667 | 25.640667 | {
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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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[
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0
],
[
0.8603952731,
2.1761065812,
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... | -22.03807 | [
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[
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[
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] | [
33.90476294,
63.66105545,
11.33658474,
13.54979794,
-22.98189313,
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] | matpes-20240214_1186534_1 | 0 | PBE | null | -2.961344 | [
1.5553780316,
1.2075486274,
0.4106493853,
1.7018132288
] | [
13.819907,
5.023718,
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] | [
4.464031,
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} | [
0.595624,
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"dipoles": [
[
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... |
{
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"build_date": "2025-03-20 14:41:43.726122+00:00",
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} | 36 | [
"F",
"Mn",
"O"
] | 3 | {
"Mn": 12,
"O": 7,
"F": 17
} | {
"Mn": 12,
"O": 7,
"F": 17
} | Mn12O7F17 | A7B12C17 | F-Mn-O | 436.563268 | 4.162063 | 12.126757 | {
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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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[
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0
],
[
0.146254,
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15.887797
]
],
"pbc": ... | -247.791734 | [
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-0.02711953
],
[
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[
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[
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[
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0.2881416... | [
-36.80395961,
-39.84966489,
-42.91464654,
1.60426033,
3.44598393,
0.93787161
] | mp-760898 | 0 | PBE | -2.074346 | -4.6602 | [
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0.166506,
0.161... | {
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} | [
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-0.259425,
-0.271206,
-0.272663,
-0.271355,
-0.258899,
-0.264... | {
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-0.... |
{
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"build_date": "2025-03-20 14:41:35.484137+00:00",
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} | 5 | [
"Ba",
"Mn",
"Sb"
] | 3 | {
"Ba": 1,
"Mn": 2,
"Sb": 2
} | {
"Ba": 1,
"Mn": 2,
"Sb": 2
} | Ba(MnSb)2 | AB2C2 | Ba-Mn-Sb | 147.125699 | 5.538562 | 29.42514 | {
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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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[
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0
],
[
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2.0007613743
... | -28.579795 | [
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] | [
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3.40098451,
-11.86496854,
43.62655075,
5.55765524,
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] | matpes-20240214_567240_4 | 0 | PBE | null | -2.813549 | [
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1.0645476307,
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] | [
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} | [
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],
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[
-0... |
{
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"build_date": "2025-03-20 14:40:22.696059+00:00",
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} | 4 | [
"Co",
"Rh",
"Sc"
] | 3 | {
"Sc": 2,
"Co": 1,
"Rh": 1
} | {
"Sc": 2,
"Co": 1,
"Rh": 1
} | Sc2CoRh | ABC2 | Co-Rh-Sc | 65.945411 | 6.339206 | 16.486353 | {
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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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[
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0
],
[
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1.0523546155,
6.3366419402
... | -28.598397 | [
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[
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[
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[
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] | [
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-5.18361489,
38.77478821,
-55.35118475,
17.69660001,
79.66983325
] | matpes-20240214_1096506_47 | 0 | PBE | null | -5.308188 | [
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0.5664633304,
0.6232665367,
1.0663073691
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9.64396,
9.663092,
10.308024,
16.384924
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0.01626
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} | [
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0.1611918734
] | [
9.999892,
10.000108
] | [
0.000893,
0.000893
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 206,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000014,
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] | {
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0.000173
],
"bond_order_sums": [
2.027184,
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],
"spin_moments": [
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0.000893
],
"dipoles": [
[
-0.011507,
0.005998,
0.002262
],
[
0.011453,
-0.005923,
-0.002576
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"build_date": "2025-03-20 14:42:27.914475+00:00",
"license": null
} | 18 | [
"Na",
"S",
"Sn"
] | 3 | {
"Na": 8,
"Sn": 2,
"S": 8
} | {
"Na": 4,
"Sn": 1,
"S": 4
} | Na4SnS4 | AB4C4 | Na-S-Sn | 425.347314 | 2.646331 | 23.630406 | {
"crystal_system": "Tetragonal",
"symbol": "P-42_1c",
"number": 114,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0,
0
],
[
0,
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0
],
[
0,
0,
7.81961597
]
],
"pbc": [
true,
... | -68.588095 | [
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[
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... | [
12.46604036,
14.39768486,
14.39768486,
0,
0,
0
] | mp-29628 | 2.1784 | PBE | -0.965383 | -3.237379 | [
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0.0281216664,
0.0281216664,
0.0281216664,
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0.0281216664,
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0.1924470178,
0.1924470178,
0.1924470178,
0.1924470178,
0.1924470178,
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6.166156,
6.166156,
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7.190665,
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7.190665,
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-0.000006,
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0.000003,
0.000003,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} | [
0.426179,
0.426181,
0.426181,
0.426183,
0.42618,
0.42618,
0.426183,
0.426183,
0.35003,
0.35003,
-0.513689,
-0.513689,
-0.513689,
-0.513689,
-0.513689,
-0.513689,
-0.513689,
-0.513689
] | {
"partial_charges": [
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0.790612,
0.790612,
0.790614,
0.79061,
0.79061,
0.790614,
0.790614,
1.114477,
1.114477,
-1.069231,
-1.069231,
-1.069231,
-1.069231,
-1.069231,
-1.069231,
-1.069231,
-1.069231
],
"bond_order_sums": [
0.64522... |
{
"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 14:40:50.762446+00:00",
"license": null
} | 10 | [
"I",
"N",
"Ni"
] | 3 | {
"Ni": 2,
"I": 4,
"N": 4
} | {
"Ni": 1,
"I": 2,
"N": 2
} | Ni(IN)2 | AB2C2 | I-N-Ni | 2,008.604804 | 0.563017 | 200.86048 | {
"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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[
3.4086520623,
0,
0
],
[
0.2260359461,
13.2036237541,
0
],
[
0.5980356542,
-0.5933355562,
44.629157023
... | -37.55796 | [
[
0.76470382,
-0.38566348,
-0.99763525
],
[
0.34454707,
-0.50030122,
1.05542255
],
[
0.46937232,
-0.66915758,
0.09780072
],
[
0.38058096,
3.01159464,
0.00658426
],
[
0.14422279,
-1.26690313,
0.47883951
],
[
0.36463861,
3.0904886... | [
25.9559783,
6.43892046,
0.41473589,
0.59213139,
0.25256197,
-0.32642552
] | matpes-20240214_1207283_13 | 0 | PBE | null | -2.373315 | [
1.3148324396,
1.2177564425,
0.8231933081,
3.0355539025,
1.3620319491,
3.7506528664,
1.608144162,
2.9573982083,
2.2131219667,
3.8640381983
] | [
15.17494,
15.209485,
6.687571,
6.112346,
6.620271,
6.048162,
5.968232,
6.061685,
5.988594,
6.128715
] | [
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0.268058,
0.005112,
0.099426,
0.11115,
0.297262,
0.020113,
0.052475
] | {
"original_mp_id": "mp-1207283",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 92,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.552051,
0.508381,
0.170796,
0.473815,
0.197671,
0.5093,
-0.626781,
-0.574656,
-0.605549,
-0.605027
] | {
"partial_charges": [
0.532618,
0.508585,
0.122976,
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0.158111,
0.485921,
-0.573544,
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],
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3.01201,
2.211994,
3.148612,
2.311996,
3.348787,
3.273129,
3.430194,
3.234801,... |
{
"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 14:41:37.184132+00:00",
"license": null
} | 8 | [
"Ac",
"Tl"
] | 2 | {
"Ac": 6,
"Tl": 2
} | {
"Ac": 3,
"Tl": 1
} | Ac3Tl | AB3 | Ac-Tl | 397.06757 | 7.405357 | 49.633446 | {
"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": [
[
7.5233460805,
0,
0
],
[
4.0452637517,
12.3632991522,
0
],
[
0.7757704845,
3.7742621211,
4.2689296739
... | -23.113275 | [
[
0.44330359,
0.28393737,
0.52937465
],
[
-0.35212761,
0.31915289,
0.52036578
],
[
-0.03536783,
-0.70779613,
0.00996547
],
[
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0.25081318,
-0.60874373
],
[
0.40160528,
1.29338952,
-0.52985355
],
[
-0.36080983,
-0.91303... | [
14.01446821,
9.46296828,
4.37803459,
38.30537433,
-12.11335395,
-18.88115665
] | matpes-20240214_985506_6 | 0 | PBE | null | -2.662733 | [
0.7465762004,
0.7047219068,
0.7087492897,
0.9654092288,
1.4542654626,
1.1791570316,
1.248322998,
0.4729647962
] | [
10.742119,
10.71522,
10.492409,
10.567098,
10.725308,
10.967048,
13.984847,
13.805952
] | [
0.003033,
0.004658,
0.00036,
0.002771,
-0.001326,
-0.000705,
-0.000052,
0.000306
] | {
"original_mp_id": "mp-985506",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 586,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.075526,
0.094576,
0.137416,
0.045075,
0.029457,
0.005508,
-0.222818,
-0.164741
] | {
"partial_charges": [
0.100669,
0.174167,
0.36925,
0.31373,
0.231458,
-0.062296,
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"bond_order_sums": [
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4.086718,
4.142425,
4.042708,
3.093427,
2.937422
],
"spin_moments": [
0.003053,
0... |
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