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 14:41:27.523692+00:00",
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} | 8 | [
"As",
"La",
"O",
"Ru"
] | 4 | {
"La": 2,
"As": 2,
"Ru": 2,
"O": 2
} | {
"La": 1,
"As": 1,
"Ru": 1,
"O": 1
} | LaAsRuO | ABCD | As-La-O-Ru | 344.595196 | 3.189055 | 43.074399 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
2.0178162224,
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0
],
[
-1.0538338725,
0.7488889258,
25.229200434
... | -52.526732 | [
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[
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[
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[
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[
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1.28871766
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[
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-0.69603312... | [
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-14.2591568,
6.61320896,
-0.97027242,
-3.04471206,
2.555448
] | matpes-20240214_1084754_14 | 0 | PBE | null | -5.174576 | [
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1.9014087952,
1.3884402911,
1.4743333598,
1.6424464508,
0.9492833563,
0.7896822669,
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8.954126,
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5.778627,
4.458347,
14.094567,
14.415406,
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0.009212,
0.016151,
0.567939,
0.270719,
0.001924,
0.000304
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 576,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.238102,
0.408297,
-0.397613,
0.187831,
0.02594,
-0.062678,
-0.568684,
-0.831195
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1.789753,
0.808752,
-0.753369,
0.502005,
0.153463,
-0.487222,
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3.342374,
3.922241,
3.447333,
4.005051,
4.780477,
2.109711,
1.647343
],
"spin_moments": [
0.000323,
... |
{
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"build_date": "2025-03-20 14:42:29.714585+00:00",
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} | 22 | [
"C",
"Cs",
"H",
"O"
] | 4 | {
"Cs": 4,
"H": 4,
"C": 4,
"O": 10
} | {
"Cs": 2,
"H": 2,
"C": 2,
"O": 5
} | Cs2H2C2O5 | A2B2C2D5 | C-Cs-H-O | 382.686566 | 3.226993 | 17.394844 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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0
],
[
0,
3.283948,
11.004047
]
],
"pbc":... | -134.729826 | [
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],
[
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0.01122281
],
[
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0.0266222
],
[
-0.02716314,
0.00241802... | [
-1.69013866,
-4.72240493,
-2.01228734,
-1.24333447,
0,
0
] | mp-1190751 | 3.4411 | PBE | -1.421467 | -4.963747 | [
0.038389241,
0.038389241,
0.038389241,
0.038389241,
0.0381106878,
0.0381106878,
0.0381106878,
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0.05361141,
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0.05361141,
0.05361141,
0.01573419,
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0.0877642843,
0.0877642843,
0.0877642843,
0.0877642843,
0.0638239951,
0.0638239951,
0.0638239951... | [
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0.37605,
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2.437644,
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7.223467,
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} | [
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0.886421,
0.886423,
0.886423,
0.295368,
0.295368,
0.295368,
0.295368,
0.146436,
0.146436,
0.146436,
0.146436,
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-0.463045,
-0.463045,
-0.463045,
-0.524135,
-0.524135,
-0.524135,
-0.524135
] | {
"partial_charges": [
0.903641,
0.903642,
0.903645,
0.903645,
0.3857,
0.385701,
0.3857,
0.385701,
0.465482,
0.465482,
0.465482,
0.465482,
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-0.644658,
-0.644658,
-0.644658,
-0.644658,
-0.675671,
-0.675671,
-0.6756... |
{
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"build_date": "2025-03-20 14:41:00.926212+00:00",
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} | 4 | [
"Hg",
"Te",
"Tl"
] | 3 | {
"Tl": 2,
"Hg": 1,
"Te": 1
} | {
"Tl": 2,
"Hg": 1,
"Te": 1
} | Tl2HgTe | ABC2 | Hg-Te-Tl | 211.617799 | 5.782809 | 52.90445 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0,
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],
[
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0
],
[
1.2260072707,
5.4454532417,
3.4020578612
... | -7.111234 | [
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],
[
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],
[
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],
[
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] | [
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19.32616211,
10.77483909,
-15.11848279,
0.98697901,
-6.35065393
] | matpes-20240214_1095833_14 | 0 | PBE | null | -1.52115 | [
0.1733712818,
0.1216570034,
1.1141816956,
1.0378856165
] | [
12.715021,
12.681224,
12.202245,
6.40151
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-0.000174,
-0.00014,
-0.000201,
-0.000142
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 60,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.089736,
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0.090078,
-0.271205
] | {
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-0.00017,
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],
"dipoles": [
[
0.126428,
0.1182,
0.028209
... |
{
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"build_date": "2025-03-20 14:40:47.325274+00:00",
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} | 20 | [
"B",
"Ir",
"Tb"
] | 3 | {
"Tb": 4,
"B": 8,
"Ir": 8
} | {
"Tb": 1,
"B": 2,
"Ir": 2
} | Tb(BIr)2 | AB2C2 | B-Ir-Tb | 521.778039 | 7.192128 | 26.088902 | {
"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,
0
],
[
3.6681391258,
8.8397534546,
0
],
[
0.1165518352,
-4.3350152716,
6.8994521474
... | -141.255575 | [
[
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-0.34160712,
-0.14500673
],
[
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[
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[
1.1949525,
-0.2576... | [
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-16.87843002,
-4.59575408,
6.61522053,
-3.73766285,
-6.84927723
] | matpes-20240214_1209570_11 | 0 | PBE | null | -5.083764 | [
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1.2449394368,
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1.2238552032,
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2.1150923952,
1.5562824933,
1.0739442356,
1.7666957094,
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... | [
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10.215303,
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0.013497,
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"md_pressure": 1,
"md_step": 25,
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} | [
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0.462988,
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0.142813,
0.21713,
0.127173,
0.153293,
0.632727,
0.283242
] | {
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1.169851,
1.335873,
1.339273,
-0.150879,
-0.383231,
-0.239434,
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0.084211,
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... |
{
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"build_date": "2025-03-20 14:41:10.139307+00:00",
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} | 3 | [
"Br",
"Mn"
] | 2 | {
"Mn": 1,
"Br": 2
} | {
"Mn": 1,
"Br": 2
} | MnBr2 | AB2 | Br-Mn | 80.998722 | 4.402467 | 26.999574 | {
"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,
0
],
[
1.9107610972,
3.509458558,
0
],
[
0.5232801263,
0.9176479537,
4.3539923279
... | -13.764592 | [
[
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0.32696889,
-0.03772822
],
[
-0.02195074,
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0.24203264
],
[
0.12716418,
-0.04147325,
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]
] | [
12.23944556,
-4.88377211,
31.7744128,
3.41344262,
-7.93477914,
-8.06214022
] | matpes-20240214_569843_12 | 0.8919 | PBE | null | -2.721638 | [
0.3455458603,
0.3749258517,
0.2441947075
] | null | null | {
"original_mp_id": "mp-569843",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 83,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:41:23.639287+00:00",
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} | 3 | [
"Be",
"Ca",
"Hf"
] | 3 | {
"Ca": 1,
"Hf": 1,
"Be": 1
} | {
"Ca": 1,
"Hf": 1,
"Be": 1
} | CaHfBe | ABC | Be-Ca-Hf | 68.009748 | 5.556641 | 22.669916 | {
"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
],
[
0.6285918821,
3.0456732511,
0
],
[
-1.0393044211,
-0.0419268309,
7.0428391471
... | -13.857609 | [
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[
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],
[
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] | [
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25.65234929,
-34.00022313,
49.42727085,
-36.94592929,
-59.79261622
] | matpes-20240214_631479_30 | 0 | PBE | null | -3.432033 | [
0.1744469285,
0.8122076879,
0.6447922142
] | [
9.0958,
10.284783,
4.619417
] | [
-0.000267,
0.002367,
0.000101
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"md_pressure": 1,
"md_step": 656,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.077952
] | {
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],
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],
"dipoles": [
[
-0.013005,
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],
[
-0.020538,
0.037422... |
{
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"build_date": "2025-03-20 14:40:06.393934+00:00",
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} | 3 | [
"Be",
"Sc",
"Y"
] | 3 | {
"Y": 1,
"Sc": 1,
"Be": 1
} | {
"Y": 1,
"Sc": 1,
"Be": 1
} | YScBe | ABC | Be-Sc-Y | 64.700511 | 3.666861 | 21.566837 | {
"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
],
[
1.3405980386,
-0.3969039832,
5.6781537021
... | -15.433361 | [
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0.32063838
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} | 3 | [
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-0.407773,
-0.407772,
-0.407773
],
"bond_order_sums": [
3.786634,
3.786633,
3.786633,
3.786633,
3.82995,
3.82995,
3.8299... |
{
"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 14:41:58.893357+00:00",
"license": null
} | 10 | [
"Bi",
"Na",
"O"
] | 3 | {
"Na": 2,
"Bi": 2,
"O": 6
} | {
"Na": 1,
"Bi": 1,
"O": 3
} | NaBiO3 | ABC3 | Bi-Na-O | 143.405697 | 6.483681 | 14.34057 | {
"crystal_system": "Trigonal",
"symbol": "R-3",
"number": 148,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.97339324,
-0.02517304,
3.68277718
],
[
1.84154074,
4.61994295,
3.68279513
],
[
-0.0373483,
-0.02520383,
... | -51.729292 | [
[
-0.01166403,
-0.00786409,
-0.02332596
],
[
0.01166403,
0.00786409,
0.02332596
],
[
0.02232748,
0.01505358,
0.04465096
],
[
-0.02232748,
-0.01505358,
-0.04465096
],
[
0.14031421,
0.23601881,
0.21115315
],
[
0.25057721,
-0.00993... | [
50.4125034,
50.47224639,
50.0839911,
-0.14766857,
-0.21903885,
-0.07385785
] | mp-23054 | 1.2748 | PBE | -1.162802 | -3.934143 | [
0.0272395653,
0.0272395653,
0.0521424478,
0.0521424478,
0.3463792848,
0.3463792677,
0.3463792716,
0.3463792848,
0.3463792716,
0.3463792677
] | [
6.128237,
6.128238,
2.772999,
2.772998,
7.032912,
7.032912,
7.032912,
7.032931,
7.032931,
7.032931
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-23054",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.674961,
0.674966,
0.927504,
0.927513,
-0.534157,
-0.534157,
-0.534157,
-0.534157,
-0.534157,
-0.534157
] | {
"partial_charges": [
0.85516,
0.855166,
1.812486,
1.812499,
-0.889218,
-0.889218,
-0.889218,
-0.889219,
-0.889218,
-0.889219
],
"bond_order_sums": [
0.598368,
0.598365,
4.278891,
4.278884,
1.80223,
1.80223,
1.80223,
1.80223,
1.80223,
... |
{
"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 14:41:06.923635+00:00",
"license": null
} | 2 | [
"Cu",
"I"
] | 2 | {
"Cu": 1,
"I": 1
} | {
"Cu": 1,
"I": 1
} | CuI | AB | Cu-I | 62.665893 | 5.046612 | 31.332946 | {
"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": [
[
4.0386642415,
0,
0
],
[
-0.5044710692,
4.4513289569,
0
],
[
-1.8930745084,
-0.6825150765,
3.4858106478
... | -5.070393 | [
[
0.66791306,
-0.27354886,
0.47428464
],
[
-0.66791306,
0.27354886,
-0.47428464
]
] | [
67.57780415,
-10.99124417,
31.15070041,
-2.22093431,
17.9727593,
11.81968953
] | matpes-20240214_1096937_17 | 0.8721 | PBE | null | -2.322176 | [
0.8636450395,
0.8636450395
] | [
16.689392,
7.310609
] | [
-0.000043,
-0.00001
] | {
"original_mp_id": "mp-1096937",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 381,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.170155,
-0.170155
] | {
"partial_charges": [
0.257889,
-0.257889
],
"bond_order_sums": [
2.468703,
2.86291
],
"spin_moments": [
-0.000048,
-0.000006
],
"dipoles": [
[
0.028598,
0.094249,
0.038564
],
[
-0.007844,
-0.181416,
-0.043809
]
],
"rsquared_... |
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