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 14:42:19.650743+00:00",
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} | 16 | [
"Cr",
"Li",
"Ni",
"O"
] | 4 | {
"Li": 3,
"Cr": 1,
"Ni": 4,
"O": 8
} | {
"Li": 3,
"Cr": 1,
"Ni": 4,
"O": 8
} | Li3Cr(NiO2)4 | AB3C4D8 | Cr-Li-Ni-O | 184.038724 | 3.930209 | 11.50242 | {
"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
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[
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0
],
[
2.5902064659,
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... | -93.198646 | [
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[
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[
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[
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-0.0577675... | [
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-0.17897224,
87.65864892,
-36.97527606,
10.88530307,
1.2964027
] | matpes-20240214_756352_0 | 0 | PBE | null | -4.58429 | [
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0.7594682269,
0.7157847044,
2.4441676344,
1.578308166,
1.057909437,
0.508073408,
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1.249020174,
1.0901593991,
1.6263165373,
1.1285779096,
0.2910893057,
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2.111124,
10.124764,
15.08837,
15.112229,
14.977822,
14.971358,
6.952513,
7.118401,
6.986769,
7.112413,
6.967394,
7.008041,
7.140374,
7.083363
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1.319692,
0.121629,
1.449158,
1.320557,
0.071246,
0.24853,
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0.295582,
0.281226,
0.118867,
0.259264,
0.061079
] | {
"original_mp_id": "mp-756352",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 508,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"run_id": null,
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"build_date": "2025-03-20 14:42:24.182241+00:00",
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} | 24 | [
"Cr",
"O",
"Ti"
] | 3 | {
"Ti": 4,
"Cr": 4,
"O": 16
} | {
"Ti": 1,
"Cr": 1,
"O": 4
} | TiCrO4 | ABC4 | Cr-O-Ti | 274.481368 | 3.965254 | 11.436724 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"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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],
[
5.523988,
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-0.000861
... | -206.133187 | [
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],
[
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],
[
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0.08237716
],
[
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0.135... | [
-41.49120994,
-37.55954317,
-36.33013806,
-2.54530168,
1.23870917,
-3.03945038
] | mp-1316892 | 0 | PBE | -2.40802 | -6.249023 | [
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0.1252643759,
0.0609708888,
0.1298144023,
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0.0444349268,
0.199321677,
0.2870491892,
0.3656081523,
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... | [
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7.055215,
7.051708,
7.055281,
7.051623,
7.062247,
7.059849,
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] | [
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-0.020943,
0.016183,
0.020976,
-0.016056
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
1.43316,
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1.433269,
1.43111,
1.122606,
1.121902,
1.122685,
1.121853,
-0.585141,
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-0.684925,
-0.691223,
-0.691635,
-0.69127,
-0.691455
] | {
"partial_charges": [
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2.227396,
2.225231,
2.227547,
1.844058,
1.845372,
1.844033,
1.845308,
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-0.96094,
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-1.069154,
-1.067929,
-1.069197,
-1.068403,
-... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:49.716066+00:00",
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} | 8 | [
"Hf",
"Ir",
"Ti"
] | 3 | {
"Hf": 4,
"Ti": 2,
"Ir": 2
} | {
"Hf": 2,
"Ti": 1,
"Ir": 1
} | Hf2TiIr | ABC2 | Hf-Ir-Ti | 448.282186 | 4.423321 | 56.035273 | {
"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,
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],
[
-2.7818134259,
5.9450821437,
0
],
[
-3.0506750297,
2.9770148284,
8.086355628
... | -56.783675 | [
[
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-1.17411235
],
[
0.11047821,
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],
[
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[
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-1.12258165
],
[
-0.06169916,
0.48924368,
1.7727149
],
[
-0.25361524,
-0.7133... | [
-15.22329723,
-22.86742594,
-12.65367545,
16.14706137,
-1.85684018,
-7.96003875
] | matpes-20240214_1093574_4 | 0 | PBE | null | -4.393183 | [
1.9157557821,
1.4776388091,
2.003634812,
2.0193005268,
1.8400229024,
1.2807220025,
2.1548538102,
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] | [
9.663591,
9.689126,
9.625928,
9.700977,
9.764348,
9.203386,
10.291094,
10.061551
] | [
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0.307849,
0.12131,
0.222319,
0.399847,
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0.066633,
0.142025
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.068055,
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0.000481,
-0.02695,
0.144725,
0.304527,
-0.158774,
-0.200308
] | {
"partial_charges": [
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0.100449,
0.099528,
0.033751,
0.189387,
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"bond_order_sums": [
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4.505971,
4.397842,
3.746267,
2.91708,
4.292035,
4.21721
],
"spin_moments": [
0.235598,
0.... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:37.478826+00:00",
"license": null
} | 2 | [
"Cu",
"S"
] | 2 | {
"Cu": 1,
"S": 1
} | {
"Cu": 1,
"S": 1
} | CuS | AB | Cu-S | 34.818151 | 4.559857 | 17.409076 | {
"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": [
[
5.3692837719,
0,
0
],
[
-0.0509015776,
4.5705353211,
0
],
[
0.7762518696,
-1.9723391796,
1.4188035898
... | -6.637856 | [
[
0.93729518,
0.02509104,
-0.36237267
],
[
-0.93729518,
-0.02509104,
0.36237267
]
] | [
52.75152259,
49.99951916,
51.54862491,
-47.26171296,
19.64455361,
-23.18089074
] | matpes-20240214_760381_19 | 0 | PBE | null | -2.754742 | [
1.005219263,
1.005219263
] | null | null | {
"original_mp_id": "mp-760381",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 822,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:06.957787+00:00",
"license": null
} | 8 | [
"Ce",
"Ge",
"Ni"
] | 3 | {
"Ce": 2,
"Ni": 2,
"Ge": 4
} | {
"Ce": 1,
"Ni": 1,
"Ge": 2
} | CeNiGe2 | ABC2 | Ce-Ge-Ni | 149.260489 | 7.656064 | 18.657561 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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0
],
[
2.12098428,
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0
],
[
0,
0,
4.22164259
]
],
"pbc... | -46.676202 | [
[
0,
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0
],
[
0,
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0
],
[
0,
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],
[
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0
],
[
0,
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0
]
] | [
-4.811788,
-5.5453635,
1.74132126,
0,
0,
0
] | mp-3541 | 0 | PBE | -0.727669 | -5.014764 | [
0.02413365,
0.02413365,
0.10005457,
0.10005457,
0.01165201,
0.01165201,
0.11959661,
0.11959661
] | [
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10.607786,
16.507634,
16.507634,
14.675847,
14.669662,
14.211818,
14.211818
] | [
0.475862,
0.475861,
-0.011054,
-0.011054,
0.016414,
0.016402,
-0.001609,
-0.001609
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.556269,
0.556269,
0.238682,
0.238682,
-0.370443,
-0.370442,
-0.424507,
-0.424508
] | {
"partial_charges": [
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1.154191,
-0.284983,
-0.284983,
-0.61106,
-0.611058,
-0.258149,
-0.258151
],
"bond_order_sums": [
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2.964382,
4.150226,
4.150226,
4.297621,
4.29762,
4.298693,
4.298693
],
"spin_moments": [
0.498476,
... |
{
"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 14:40:39.699712+00:00",
"license": null
} | 2 | [
"Cr",
"O"
] | 2 | {
"Cr": 1,
"O": 1
} | {
"Cr": 1,
"O": 1
} | CrO | AB | Cr-O | 25.522901 | 4.423838 | 12.761451 | {
"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": [
[
3.6235754798,
0,
0
],
[
1.1539413811,
2.7214176739,
0
],
[
-1.3432996645,
1.1470525195,
2.588198166
... | -16.423949 | [
[
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0.41695801,
-0.18907852
],
[
0.20056406,
-0.41695801,
0.18907852
]
] | [
-130.53987664,
-34.89979241,
-86.16455367,
0.24640905,
22.07539834,
33.67972457
] | matpes-20240214_19091_23 | 0 | PBE | null | -4.715418 | [
0.4998305823,
0.4998305823
] | [
10.70922,
7.29078
] | [
3.795818,
0.201999
] | {
"original_mp_id": "mp-19091",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 867,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.597258,
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] | {
"partial_charges": [
1.10614,
-1.10614
],
"bond_order_sums": [
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2.356261
],
"spin_moments": [
3.839238,
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],
"dipoles": [
[
-0.004753,
0.005659,
-0.021182
],
[
-0.013437,
0.020166,
-0.005193
]
],
"rsquared_mo... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:51.033982+00:00",
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} | 10 | [
"Ag",
"Ba",
"I",
"O"
] | 4 | {
"Ba": 2,
"Ag": 1,
"I": 1,
"O": 6
} | {
"Ba": 2,
"Ag": 1,
"I": 1,
"O": 6
} | Ba2AgIO6 | ABC2D6 | Ag-Ba-I-O | 225.89047 | 4.450514 | 22.589047 | {
"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
],
[
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6.9866740864,
0
],
[
-2.7313664012,
-0.7159330476,
6.8170077088
... | -51.522026 | [
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-0.13811931
],
[
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0.36798009,
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],
[
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],
[
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0.4227761
],
[
0.5806875,
-1.11121557,
-0.20280599
],
[
-0.36081792,
0.681336... | [
-5.96774372,
26.37458434,
-35.93867288,
9.46234951,
10.13050946,
-25.41641892
] | matpes-20240214_1206237_2 | 0.2523 | PBE | null | -3.913402 | [
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0.482339866,
1.0471833321,
1.7024356258,
1.2700898729,
0.7900282196,
0.3760574734,
1.1104414545,
0.3152075615,
0.9355699362
] | [
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 158,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.062534,
0.115404,
-0.04183,
-0.009387,
-0.077994,
-0.048728
] | {
"partial_charges": [
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],
"bond_order_sums": [
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3.348347,
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3.560633,
3.178705
],
"spin_moments": [
2.874538,
1.143838,
-0.062139,
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... |
{
"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 14:41:49.970634+00:00",
"license": null
} | 28 | [
"Mn",
"Na",
"O"
] | 3 | {
"Na": 4,
"Mn": 8,
"O": 16
} | {
"Na": 1,
"Mn": 2,
"O": 4
} | NaMn2O4 | AB2C4 | Mn-Na-O | 329.532489 | 3.968039 | 11.769017 | {
"crystal_system": "Orthorhombic",
"symbol": "C222_1",
"number": 20,
"point_group": "222",
"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
],
[
4.24019,
4.609373,
0
],
[
0,
0,
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]
],
"pbc": [
t... | -204.114958 | [
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0
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[
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0,
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[
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0.1261686... | [
-54.62556989,
-28.47745855,
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0,
0,
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] | mp-1004376 | 0 | PBE | -1.716189 | -4.902953 | [
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"md_ensemble": null,
"md_temperature": null,
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} | [
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"partial_charges": [
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