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 | [
"Fe",
"Nd"
] | 2 | {
"Nd": 4,
"Fe": 2
} | {
"Nd": 2,
"Fe": 1
} | Nd2Fe | AB2 | Fe-Nd | 185.767053 | 6.155793 | 30.961175 | {
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} | [
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0.1135,
0.10853,
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... |
{
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} | 28 | [
"Fe",
"Li",
"Nb",
"O"
] | 4 | {
"Li": 4,
"Nb": 4,
"Fe": 4,
"O": 16
} | {
"Li": 1,
"Nb": 1,
"Fe": 1,
"O": 4
} | LiNbFeO4 | ABCD4 | Fe-Li-Nb-O | 342.757195 | 4.257285 | 12.241328 | {
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"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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... | -213.722443 | [
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[
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18.31372033,
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] | mp-1306620 | 0.1421 | PBE | -1.908204 | -5.87214 | [
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} | [
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{
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} | 3 | [
"Ce",
"H"
] | 2 | {
"Ce": 1,
"H": 2
} | {
"Ce": 1,
"H": 2
} | CeH2 | AB2 | Ce-H | 49.238384 | 4.793324 | 16.412795 | {
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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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... | -12.640726 | [
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[
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] | [
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105.53796799,
33.95575384,
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] | matpes-20240214_505569_5 | 0 | PBE | null | -2.989944 | [
0.470044647,
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"md_pressure": 1,
"md_step": 203,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 8 | [
"Be",
"Cr",
"Pt"
] | 3 | {
"Be": 4,
"Cr": 2,
"Pt": 2
} | {
"Be": 2,
"Cr": 1,
"Pt": 1
} | Be2CrPt | ABC2 | Be-Cr-Pt | 606.039544 | 1.452764 | 75.754943 | {
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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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... | -36.131259 | [
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[
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-1.61917316... | [
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-0.75684,
4.36169443,
-6.14787153,
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] | matpes-20240214_1096492_14 | 0.1489 | PBE | null | -3.007933 | [
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} | [
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... |
{
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} | 2 | [
"Cu",
"I"
] | 2 | {
"Cu": 1,
"I": 1
} | {
"Cu": 1,
"I": 1
} | CuI | AB | Cu-I | 62.495182 | 5.060397 | 31.247591 | {
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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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... | -5.077219 | [
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[
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] | [
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11.25643115,
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] | matpes-20240214_1096937_4 | 0.6929 | PBE | null | -2.325589 | [
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] | [
16.63478,
7.36522
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} | [
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],
"rsquared_mo... |
{
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"build_date": "2025-03-20 14:41:24.102427+00:00",
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} | 4 | [
"Ac",
"Cd",
"Tl"
] | 3 | {
"Ac": 2,
"Tl": 1,
"Cd": 1
} | {
"Ac": 2,
"Tl": 1,
"Cd": 1
} | Ac2TlCd | ABC2 | Ac-Cd-Tl | 141.952131 | 9.01666 | 35.488033 | {
"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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... | -11.948878 | [
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] | [
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19.95482576,
-4.19145355,
3.12811974,
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] | matpes-20240214_1183072_2 | 0 | PBE | null | -2.817882 | [
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] | [
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14.309828,
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"md_step": 99,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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... |
{
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"build_date": "2025-03-20 14:40:48.193257+00:00",
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} | 4 | [
"Mg",
"Os"
] | 2 | {
"Mg": 3,
"Os": 1
} | {
"Mg": 3,
"Os": 1
} | Mg3Os | AB3 | Mg-Os | 65.428385 | 6.678486 | 16.357096 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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} | {
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[
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... | -14.650359 | [
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] | [
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112.65369684,
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] | matpes-20240214_978290_9 | 0 | PBE | null | -2.934428 | [
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} | [
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.245878,
0.214316,
0.266479,
-0.368271,
-0.358401
] | {
"partial_charges": [
0.273364,
0.251741,
0.358746,
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],
"bond_order_sums": [
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3.78025,
2.263163,
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],
"spin_moments": [
-0.000083,
-0.000046,
0.00014,
0.000062,
0.000014
],
"dipoles": [
[
0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
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"build_date": "2025-03-20 14:40:46.662733+00:00",
"license": null
} | 7 | [
"B",
"Fe",
"Mo"
] | 3 | {
"Fe": 2,
"B": 4,
"Mo": 1
} | {
"Fe": 2,
"B": 4,
"Mo": 1
} | Fe2B4Mo | AB2C4 | B-Fe-Mo | 63.648026 | 6.545153 | 9.092575 | {
"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
],
[
1.5220483632,
6.090109987,
0
],
[
-0.2756845606,
1.9454099692,
3.1119443203
... | -52.744795 | [
[
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],
[
-0.32516798,
1.10739008,
2.27907851
],
[
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[
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[
0.20652614,
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],
[
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0.59676... | [
-118.99441973,
15.04931582,
1.07662288,
153.80004112,
40.45561015,
-8.64004013
] | matpes-20240214_15722_7 | 0 | PBE | null | -5.766616 | [
1.435580247,
2.5546518078,
0.3807157841,
1.1612674038,
2.128354139,
0.6953013847,
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3.389978,
3.437999,
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0.10096
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 41,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.474065,
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-0.688532,
-0.734584,
-0.54466,
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0.983031
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],
"spin_moments": [
1.433633,
1.052739,
-0.021011,
-0... |
{
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"build_date": "2025-03-20 14:41:43.677762+00:00",
"license": null
} | 24 | [
"Cr",
"O",
"Sb"
] | 3 | {
"Cr": 5,
"Sb": 3,
"O": 16
} | {
"Cr": 5,
"Sb": 3,
"O": 16
} | Cr5Sb3O16 | A3B5C16 | Cr-O-Sb | 289.972569 | 5.046517 | 12.08219 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"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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],
[
-3.046048,
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0
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[
0,
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],
"pbc": ... | -177.872643 | [
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[
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[
-0.0... | [
-36.8189736,
-26.62761563,
-29.66489639,
2.48285837,
0,
0
] | mp-771316 | 0 | PBE | -1.620097 | -5.066686 | [
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0.5792213319,
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0.3544732232,
0.5613807205,
0.5613807205,
0.4... | [
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7.052807,
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] | [
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0.041422,
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0.03331,
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0.03331
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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"mlip_name": null
} | [
1.04044,
0.995427,
1.040441,
0.998882,
0.995051,
0.806003,
0.863095,
0.863099,
-0.499196,
-0.534138,
-0.480518,
-0.488471,
-0.405448,
-0.499196,
-0.484127,
-0.484128,
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-0.416442,
-0.485495,
-0.485495,
-0.403635,
-0.496713,
-0.413473,
-0.496713
] | {
"partial_charges": [
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1.612949,
1.629205,
1.480166,
1.600206,
1.817682,
1.791823,
1.791828,
-0.901463,
-0.858774,
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-0.901463,
-0.827227,
-0.827228,
-0.896079,
-0.794935,
-0.847609,
-0.84761,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.589600+00:00",
"license": null
} | 4 | [
"Mg",
"Sb"
] | 2 | {
"Mg": 3,
"Sb": 1
} | {
"Mg": 3,
"Sb": 1
} | Mg3Sb | AB3 | Mg-Sb | 107.352582 | 3.01125 | 26.838145 | {
"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": [
[
3.5586732619,
0,
0
],
[
1.0757885463,
18.897267668,
0
],
[
1.4737868403,
9.2871510575,
1.5963398781
... | -8.185609 | [
[
-0.22719039,
0.57741523,
-0.23742492
],
[
0.12422803,
-0.70305837,
-0.13789305
],
[
0.20465893,
-0.01775324,
0.23288169
],
[
-0.10169657,
0.14339638,
0.14243628
]
] | [
-16.21903997,
13.98596112,
-2.86998276,
6.81019481,
18.65176605,
-13.71575819
] | matpes-20240214_1094709_5 | 0 | PBE | null | -1.681391 | [
0.6643752056,
0.7271438429,
0.3105387845,
0.2262582772
] | [
7.958454,
7.281933,
7.234358,
6.525254
] | [
-0.000797,
0.000081,
0.000036,
0.002825
] | {
"original_mp_id": "mp-1094709",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 796,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.005054,
0.145153,
0.126064,
-0.276271
] | {
"partial_charges": [
-0.236058,
0.422179,
0.477295,
-0.663415
],
"bond_order_sums": [
2.107358,
1.972478,
2.026474,
3.361978
],
"spin_moments": [
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0.000151,
0.000163,
0.00284
],
"dipoles": [
[
-0.009406,
0.046229,
-0.020798
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:36.167064+00:00",
"license": null
} | 24 | [
"Bi",
"Na",
"O"
] | 3 | {
"Na": 8,
"Bi": 4,
"O": 12
} | {
"Na": 2,
"Bi": 1,
"O": 3
} | Na2BiO3 | AB2C3 | Bi-Na-O | 328.828467 | 6.11959 | 13.701186 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.036474,
0,
0
],
[
0,
4.836842,
0
],
[
0,
0.021583,
6.773706
]
],
"pbc": [
true,
... | -117.178035 | [
[
0.00601261,
-0.01921063,
-0.04176799
],
[
-0.00601261,
-0.01921063,
-0.04176799
],
[
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0.02363824
],
[
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0.02363824
],
[
0.00570485,
0.00146182,
-0.02364759
],
[
-0.00570485,
0.0014... | [
6.39693175,
-1.50370329,
6.5815619,
0.05275261,
0,
0
] | mp-780618 | 0 | PBE | -1.320858 | -3.811999 | [
0.0463655559,
0.0463655559,
0.0243619678,
0.0243619678,
0.0243698737,
0.0243698737,
0.0463649142,
0.0463649142,
0.1455686622,
0.1455686622,
0.1455703737,
0.1455703737,
0.0383381656,
0.0383381656,
0.0999792009,
0.0999792009,
0.0398448895,
0.0398448895,
0.0398477446,
0.0398477446... | [
6.156443,
6.156443,
6.162068,
6.162068,
6.162068,
6.162068,
6.156444,
6.156444,
3.1897,
3.1897,
3.189699,
3.189699,
7.160345,
7.160345,
7.180823,
7.180823,
7.150444,
7.150444,
7.150446,
7.150446,
7.18081,
7.18081,
7.16071,
7.16071
] | [
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0,
0,
0,
0,
-0.000001,
0.000001,
-0.000001,
0.000001,
0,
0,
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0.000001,
0.000001,
-0.000001,
0.000001,
-0.000001,
0,
0,
0,
0,
0.000001,
-0.000001
] | {
"original_mp_id": "mp-780618",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.665686,
0.665687,
0.694783,
0.694783,
0.694784,
0.694784,
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0.665688,
0.641925,
0.641925,
0.641929,
0.641929,
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-0.678266,
-0.678267,
-0.678267,
-0.727608,
-0.727608,
-0.596524,
-0.596524
] | {
"partial_charges": [
0.825159,
0.825159,
0.812328,
0.812328,
0.81233,
0.81233,
0.82516,
0.825161,
1.512463,
1.512463,
1.51247,
1.51247,
-0.987917,
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-1.086909,
-1.086909,
-1.075126,
-1.075126,
-1.075129,
-1.075129,
-1.08691... |
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