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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} | 4 | [
"Ga",
"Ni",
"Pt"
] | 3 | {
"Ga": 1,
"Ni": 2,
"Pt": 1
} | {
"Ga": 1,
"Ni": 2,
"Pt": 1
} | GaNi2Pt | ABC2 | Ga-Ni-Pt | 76.551381 | 8.290481 | 19.137845 | {
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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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... | -16.760818 | [
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[
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-49.65569558,
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] | matpes-20240214_1224791_27 | 0 | PBE | null | -3.872896 | [
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2.3547120418,
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12.521546,
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"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.009866,
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],
"dipoles": [
[
0.00893,
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... |
{
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"build_date": "2025-03-20 14:41:10.602017+00:00",
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} | 3 | [
"Li",
"N",
"Pd"
] | 3 | {
"Li": 1,
"Pd": 1,
"N": 1
} | {
"Li": 1,
"Pd": 1,
"N": 1
} | LiPdN | ABC | Li-N-Pd | 36.054631 | 5.866071 | 12.01821 | {
"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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0
],
[
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... | -14.59828 | [
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[
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],
[
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] | [
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49.2133932,
-69.84692842,
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] | matpes-20240214_1245582_29 | 0 | PBE | null | -3.233388 | [
0.8380020903,
1.1535192736,
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] | [
2.143617,
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6.041122
] | [
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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],
"dipoles": [
[
0.000513,
0.012022,
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],
[
0.020127,
-0.03923... |
{
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"build_date": "2025-03-20 14:41:37.857273+00:00",
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} | 8 | [
"Fe",
"S"
] | 2 | {
"Fe": 6,
"S": 2
} | {
"Fe": 3,
"S": 1
} | Fe3S | AB3 | Fe-S | 95.423348 | 6.946803 | 11.927918 | {
"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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0
],
[
1.689997384,
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... | -57.19363 | [
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1.13819109
],
[
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[
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-0.0836... | [
27.34591502,
61.88245573,
2.0883259,
21.32674607,
-14.65941398,
-4.85249205
] | matpes-20240214_1184373_45 | 0 | PBE | null | -4.447099 | [
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1.2665993494,
0.9729167462,
1.2252574856,
0.8446788602,
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13.740023,
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13.780854,
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2.288142,
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2.353543,
2.366099,
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 848,
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} | [
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"spin_moments": [
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1... |
{
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"build_date": "2025-03-20 14:40:38.040864+00:00",
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} | 5 | [
"As",
"La",
"Ru"
] | 3 | {
"La": 1,
"As": 2,
"Ru": 2
} | {
"La": 1,
"As": 2,
"Ru": 2
} | La(AsRu)2 | AB2C2 | As-La-Ru | 117.628351 | 6.92979 | 23.52567 | {
"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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0
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[
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... | -32.30455 | [
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[
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] | [
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-78.13301268,
20.34829419,
4.74023738,
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] | matpes-20240214_569188_2 | 0 | PBE | null | -4.979238 | [
0.3657307852,
1.0556511916,
0.8239279029,
0.7695255425,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 507,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
0.0... |
{
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"build_date": "2025-03-20 14:41:07.579707+00:00",
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} | 14 | [
"Cu",
"O",
"Zn"
] | 3 | {
"Zn": 2,
"Cu": 4,
"O": 8
} | {
"Zn": 1,
"Cu": 2,
"O": 4
} | Zn(CuO2)2 | AB2C4 | Cu-O-Zn | 175.170915 | 4.862976 | 12.512208 | {
"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
],
[
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... | -60.998766 | [
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[
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[
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[
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-0.066... | [
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82.98852023,
-10.25731431,
-8.93566311,
6.47837076,
4.18957181
] | matpes-20240214_1047251_6 | 0 | PBE | null | -3.403694 | [
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"md_step": 459,
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} | [
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2.60075,
2.449401,
2.807... |
{
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"build_date": "2025-03-20 14:40:19.554182+00:00",
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} | 3 | [
"Fe",
"Si"
] | 2 | {
"Fe": 2,
"Si": 1
} | {
"Fe": 2,
"Si": 1
} | Fe2Si | AB2 | Fe-Si | 31.612606 | 7.342093 | 10.537535 | {
"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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0
],
[
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2.871854015
... | -22.090407 | [
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[
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[
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] | [
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299.73954026,
341.64982736,
133.48580812,
80.4212667,
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] | matpes-20240214_1225177_39 | 0 | PBE | null | -4.884302 | [
1.7076879231,
0.7586675603,
2.1029421441
] | [
14.09198,
14.121153,
3.786867
] | [
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} | [
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[
-0.015331,
0.000... |
{
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"build_date": "2025-03-20 14:40:43.396915+00:00",
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} | 6 | [
"B",
"Os",
"U"
] | 3 | {
"U": 1,
"B": 2,
"Os": 3
} | {
"U": 1,
"B": 2,
"Os": 3
} | UB2Os3 | AB2C3 | B-Os-U | 80.50825 | 17.126363 | 13.418042 | {
"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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],
[
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... | -56.384776 | [
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[
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[
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2.002067... | [
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96.38668411,
17.41077074,
-5.99092252,
63.50831351,
28.68374669
] | matpes-20240214_10132_7 | 0 | PBE | null | -7.08495 | [
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1.3805765306,
1.2900585581,
1.6700793371,
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} | [
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0.033542,
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{
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"build_date": "2025-03-20 14:41:26.080845+00:00",
"license": null
} | 4 | [
"Ac",
"O"
] | 2 | {
"Ac": 2,
"O": 2
} | {
"Ac": 1,
"O": 1
} | AcO | AB | Ac-O | 93.538436 | 8.627683 | 23.384609 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/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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[
2.190196,
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0
],
[
2.190196,
3.793529,
0
],
[
0,
0,
5.629032
]
],
"pbc": [
... | -28.369273 | [
[
0,
0,
-0.02216794
],
[
0,
0,
-0.02216794
],
[
0,
0,
0.02216794
],
[
0,
0,
0.02216794
]
] | [
-5.09906299,
-5.09905829,
-7.28058437,
0,
0,
0
] | mp-1183172 | 0 | PBE | -2.587047 | -6.197814 | [
0.02216794,
0.02216794,
0.02216794,
0.02216794
] | [
9.427508,
9.463756,
7.536266,
7.572471
] | [
0.452535,
0.490928,
0.152997,
0.19155
] | {
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} | [
0.817314,
0.817479,
-0.817502,
-0.817291
] | {
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1.158777,
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],
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0.545819,
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0.098299,
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],
"dipoles": [
[
0.000014,
-0.00001,
0.001997
... |
{
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"build_date": "2025-03-20 14:40:49.605532+00:00",
"license": null
} | 4 | [
"C",
"U"
] | 2 | {
"U": 3,
"C": 1
} | {
"U": 3,
"C": 1
} | U3C | AB3 | C-U | 66.099459 | 18.240893 | 16.524865 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0,
0
],
[
0,
4.043269,
0
],
[
0,
0,
4.043269
]
],
"pbc": [
true,
tr... | -40.795615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
8.066554,
8.066554,
8.066554,
0,
0,
0
] | matpes-20240214_972103_0 | 0 | PBE | null | -6.399966 | [
0,
0,
0,
0
] | [
13.55398,
13.620493,
13.507411,
5.318116
] | [
0.074997,
0.075258,
0.074778,
-0.005584
] | {
"original_mp_id": "mp-972103",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.136629,
0.136635,
0.136641,
-0.409906
] | {
"partial_charges": [
0.293984,
0.293994,
0.294004,
-0.881982
],
"bond_order_sums": [
6.268418,
6.268414,
6.26841,
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],
"spin_moments": [
0.075067,
0.075067,
0.075067,
-0.005753
],
"dipoles": [
[
-0.000002,
-0.000114,
-0.000114
... |
{
"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 14:40:50.454713+00:00",
"license": null
} | 4 | [
"Br",
"Rb"
] | 2 | {
"Rb": 1,
"Br": 3
} | {
"Rb": 1,
"Br": 3
} | RbBr3 | AB3 | Br-Rb | 204.902883 | 2.635267 | 51.225721 | {
"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": [
[
5.7790391737,
0,
0
],
[
0.2371954766,
17.1522032467,
0
],
[
-1.2569587366,
2.3261035297,
2.0671524948
... | -7.533024 | [
[
-0.00857701,
0.2971109,
-0.34035296
],
[
0.81804343,
0.38819733,
-0.15175735
],
[
-0.78643736,
-0.31843512,
0.03484258
],
[
-0.02302906,
-0.36687311,
0.45726773
]
] | [
12.46825282,
16.63532999,
5.53892924,
21.6484765,
-14.48223325,
-6.96218501
] | matpes-20240214_975411_25 | 0 | PBE | null | -1.672614 | [
0.4518723154,
0.9181081165,
0.8491752777,
0.5867026447
] | [
8.15383,
7.198868,
7.087273,
7.560029
] | [
0.004224,
0.133189,
0.152592,
0.100477
] | {
"original_mp_id": "mp-975411",
"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"
} | [
0.413514,
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-0.034958,
-0.300353
] | {
"partial_charges": [
0.757177,
-0.208566,
-0.045767,
-0.502844
],
"bond_order_sums": [
0.793238,
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1.593976,
0.835128
],
"spin_moments": [
0.005238,
0.133921,
0.152765,
0.098557
],
"dipoles": [
[
-0.002238,
0.039088,
-0.037989... |
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