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 14:40:41.498289+00:00",
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} | 12 | [
"H",
"Mg",
"O",
"P"
] | 4 | {
"Mg": 1,
"P": 1,
"H": 1,
"O": 9
} | {
"Mg": 1,
"P": 1,
"H": 1,
"O": 9
} | MgPHO9 | ABCD9 | H-Mg-O-P | 174.933017 | 1.901156 | 14.577751 | {
"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,
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[
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0
],
[
2.4149193518,
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... | -62.0607 | [
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[
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],
[
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[
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-0.2794... | [
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43.11739955,
15.65422733,
1.0156884,
1.73551943,
13.64762949
] | matpes-20240214_720260_4 | 0 | PBE | null | -3.760346 | [
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0.2756167606,
0.8691954023,
1.4259521982,
0.4252891062,
1.36436248,
1.5544425552,
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0.4290133998,
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7.481834,
7.208479,
6.006147,
5.908382,
6.059279,
6.371225,
6.248915,
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0.05222,
0.028119,
0.897992,
0.080905,
0.037267,
0.056665,
0.727077,
0.033076
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 111,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.950598,
0.220452,
0.096811,
-0.430519,
-0.445436,
-0.290076,
0.019362,
0.084993,
-0.035982,
-0.157171,
-0.101595,
0.088563
] | {
"partial_charges": [
1.369906,
1.145531,
-0.077231,
-0.812726,
-0.776503,
-0.557198,
0.034021,
0.096876,
-0.038039,
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0.120146
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"bond_order_sums": [
1.342902,
5.494931,
0.962211,
2.09603,
2.133366,
2.019592,
2.096834... |
{
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"build_date": "2025-03-20 14:40:05.836790+00:00",
"license": null
} | 3 | [
"H",
"Ni"
] | 2 | {
"Ni": 2,
"H": 1
} | {
"Ni": 2,
"H": 1
} | Ni2H | AB2 | H-Ni | 25.153479 | 7.81598 | 8.384493 | {
"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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[
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0,
0
],
[
1.1957107459,
2.3529204449,
0
],
[
-0.0265642278,
-0.8441576544,
4.1999368484
... | -13.933643 | [
[
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-0.16258607,
0.84762533
],
[
-0.00873407,
0.0341099,
-0.72145343
],
[
0.09212421,
0.12847617,
-0.1261719
]
] | [
-19.25003258,
-104.76872779,
113.47830853,
92.42414713,
-113.0138675,
-28.23390371
] | matpes-20240214_753890_19 | 0 | PBE | null | -4.082721 | [
0.8670967914,
0.7223121354,
0.2022680021
] | [
15.889331,
15.899157,
1.211509
] | [
0.000806,
0.001222,
-0.00007
] | {
"original_mp_id": "mp-753890",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 42,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.031206,
0.030853,
-0.062059
] | {
"partial_charges": [
0.031168,
0.031877,
-0.063046
],
"bond_order_sums": [
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3.36737,
1.377798
],
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-0.000048
],
"dipoles": [
[
-0.003225,
-0.012788,
-0.028016
],
[
0.003316,
0.00097... |
{
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"build_date": "2025-03-20 14:41:52.883146+00:00",
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} | 13 | [
"Mg",
"O",
"W",
"Zn"
] | 4 | {
"Mg": 1,
"Zn": 2,
"W": 2,
"O": 8
} | {
"Mg": 1,
"Zn": 2,
"W": 2,
"O": 8
} | MgZn2(WO4)2 | AB2C2D8 | Mg-O-W-Zn | 161.06614 | 6.709516 | 12.389703 | {
"crystal_system": "Monoclinic",
"symbol": "P2",
"number": 3,
"point_group": "2",
"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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[
5.25478488,
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0
],
[
0.35069481,
5.02369368,
0
],
[
0,
0,
6.12926101
]
],
"pbc"... | -91.532536 | [
[
-4e-8,
3e-8,
-0.02448523
],
[
-7e-8,
-8e-8,
0.10800571
],
[
6e-8,
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],
[
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],
[
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-0.46973018
],
[
0.70664702,
0.05306328,
-0.48620086
],
[
-0.70664698,
-0... | [
-73.76335088,
-28.75840717,
-54.45622104,
-0.00000107,
0.00000616,
-0.09214156
] | mp-2218568 | 0 | PBE | -1.712663 | -5.383334 | [
0.02448523,
0.10800571,
0.05744823,
0.22921264,
0.46973018,
0.85939339,
0.8593933415,
0.9578371688,
0.9578371246,
0.7278356296,
0.7278358412,
1.4793211875,
1.4793215952
] | [
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10.69327,
11.495483,
11.363878,
7.199816,
7.199816,
7.178058,
7.178058,
7.189898,
7.189898,
7.107271,
7.107271
] | [
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0.724574,
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0.018127,
0.018127,
0.008934,
0.008934,
0.034203,
0.034203,
0.007317,
0.007317
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.672226,
0.604139,
0.64861,
1.392494,
1.417825,
-0.639348,
-0.639348,
-0.598504,
-0.598504,
-0.580173,
-0.580173,
-0.549621,
-0.549621
] | {
"partial_charges": [
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0.94597,
1.10076,
2.021245,
2.254568,
-0.999343,
-0.999343,
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],
"bond_order_sums": [
1.441215,
2.407735,
2.194906,
4.434004,
4.137342,
2.1257... |
{
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"build_date": "2025-03-20 14:40:39.443584+00:00",
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} | 4 | [
"Al",
"Ir",
"Os"
] | 3 | {
"Al": 2,
"Ir": 1,
"Os": 1
} | {
"Al": 2,
"Ir": 1,
"Os": 1
} | Al2IrOs | ABC2 | Al-Ir-Os | 56.000453 | 12.940538 | 14.000113 | {
"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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[
4.2233815354,
0,
0
],
[
1.2019784318,
3.8494270206,
0
],
[
1.848380509,
2.3124938056,
3.4445709475
... | -28.062601 | [
[
0.49484311,
0.83543574,
-0.00956061
],
[
-0.28853858,
-0.5429265,
0.16036085
],
[
-0.47300203,
-0.09848823,
0.40407172
],
[
0.2666975,
-0.19402101,
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]
] | [
75.16693268,
176.91031084,
132.11503637,
-127.62824051,
-157.00574892,
190.37964562
] | matpes-20240214_866284_12 | 0 | PBE | null | -5.8296 | [
0.9710375814,
0.6354048306,
0.6298450657,
0.6454878695
] | [
1.070801,
1.035932,
11.046277,
15.84699
] | [
0.000013,
0.000015,
-0.000206,
0.000529
] | {
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"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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],
"dipoles": [
[
0.002549,
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... |
{
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"build_date": "2025-03-20 14:41:03.461084+00:00",
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} | 4 | [
"C",
"Ni",
"Pu"
] | 3 | {
"Pu": 1,
"Ni": 1,
"C": 2
} | {
"Pu": 1,
"Ni": 1,
"C": 2
} | PuNiC2 | ABC2 | C-Ni-Pu | 59.734618 | 9.082216 | 14.933654 | {
"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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"charge": 0,
"lattice": {
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0,
0
],
[
2.0317121387,
4.139941789,
0
],
[
1.4338691745,
-1.1208247164,
4.4161339835
... | -34.384913 | [
[
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],
[
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],
[
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],
[
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]
] | [
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-82.91479587,
-63.83837749,
46.16831526,
-7.88274104,
-30.13188234
] | matpes-20240214_975570_72 | 0 | PBE | null | -5.295677 | [
0.9569456435,
0.3756526216,
2.3956581364,
2.2765396616
] | [
14.558487,
15.734331,
4.771625,
4.935557
] | [
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0.017534,
0.003521,
0.004928
] | {
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"md_pressure": 1,
"md_step": 780,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.651613,
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] | {
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"bond_order_sums": [
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0.01121
],
"dipoles": [
[
0.025633,
-0.027881,
0.130582
]... |
{
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"build_date": "2025-03-20 14:41:17.409064+00:00",
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} | 4 | [
"Au",
"Ca",
"Hg"
] | 3 | {
"Ca": 2,
"Hg": 1,
"Au": 1
} | {
"Ca": 2,
"Hg": 1,
"Au": 1
} | Ca2HgAu | ABC2 | Au-Ca-Hg | 2,255.213872 | 0.351745 | 563.803468 | {
"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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"charge": 0,
"lattice": {
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[
14.0855970423,
0,
0
],
[
0.9535312351,
14.4659734203,
0
],
[
4.9190578959,
-7.4469253768,
11.0678894196... | -2.90614 | [
[
0.39895415,
-0.10251514,
-0.46378049
],
[
-0.25401174,
0.26904625,
0.44067229
],
[
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-0.04688222,
0.01076238
],
[
-0.11832464,
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]
] | [
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-1.02244637,
-3.04819355,
-1.69724359,
2.23828979,
1.22264846
] | matpes-20240214_1096753_6 | 0.123 | PBE | null | -0.664726 | [
0.6202951802,
0.5754128221,
0.0549752404,
0.1687275802
] | [
9.403401,
9.391081,
12.28375,
11.921768
] | [
0.431786,
0.416928,
0.034475,
0.079807
] | {
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"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.245389,
0.247499,
-0.062172,
-0.430715
] | {
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0.398343,
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],
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],
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[
0.181319,
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-0.206921
... |
{
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"build_date": "2025-03-20 14:41:25.851711+00:00",
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} | 4 | [
"Mg",
"Pa",
"Pt"
] | 3 | {
"Mg": 1,
"Pa": 1,
"Pt": 2
} | {
"Mg": 1,
"Pa": 1,
"Pt": 2
} | MgPaPt2 | ABC2 | Mg-Pa-Pt | 77.689799 | 13.797084 | 19.42245 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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0,
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],
[
3.38670993,
0,
3.38670993
],
[
3.38670993,
3.38670993,
0
]
],
... | -26.623703 | [
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0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
19.76538889,
19.76538889,
19.76538889,
0,
0,
0
] | mp-1185914 | 0 | PBE | -0.883986 | -5.894119 | [
0,
0,
0,
0
] | [
6.5045,
11.37366,
11.555803,
11.566036
] | [
0,
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] | {
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} | [
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0.028083,
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] | {
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} | 23 | [
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} | 3 | [
"N",
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] | 2 | {
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} | {
"Os": 1,
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} | OsN2 | AB2 | N-Os | 285.723238 | 1.268366 | 95.241079 | {
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"symbol": "P1",
"number": 1,
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... | -21.759289 | [
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[
-0.059165,
0.015309... |
{
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} | 9 | [
"Cr",
"Si",
"Ti"
] | 3 | {
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} | {
"Ti": 1,
"Cr": 2,
"Si": 6
} | Ti(CrSi3)2 | AB2C6 | Cr-Si-Ti | 117.734804 | 4.51855 | 13.081645 | {
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"symbol": "P1",
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... | -59.80332 | [
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[
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0.7358... | [
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"spin_... |
{
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} | 8 | [
"Nb",
"Tc",
"W"
] | 3 | {
"Nb": 2,
"Tc": 4,
"W": 2
} | {
"Nb": 1,
"Tc": 2,
"W": 1
} | NbTc2W | ABC2 | Nb-Tc-W | 383.903088 | 4.089646 | 47.987886 | {
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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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... | -69.495742 | [
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[
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0.4506... | [
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14.9180268,
-10.53839608
] | matpes-20240214_1096525_16 | 0 | PBE | null | -5.209062 | [
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... |
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