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 | [
"Ni",
"Pt",
"Sc"
] | 3 | {
"Sc": 2,
"Ni": 1,
"Pt": 1
} | {
"Sc": 2,
"Ni": 1,
"Pt": 1
} | Sc2NiPt | ABC2 | Ni-Pt-Sc | 76.884265 | 7.422967 | 19.221066 | {
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[
-0.003937,
0.114743,
0.03836... |
{
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} | 6 | [
"Ba",
"H"
] | 2 | {
"Ba": 2,
"H": 4
} | {
"Ba": 1,
"H": 2
} | BaH2 | AB2 | Ba-H | 137.379723 | 3.368536 | 22.89662 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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[
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... | -20.739126 | [
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"md_pressure": 1,
"md_step": 608,
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} | [
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{
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} | 8 | [
"B",
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] | 2 | {
"Ge": 6,
"B": 2
} | {
"Ge": 3,
"B": 1
} | Ge3B | AB3 | B-Ge | 136.889455 | 5.549248 | 17.111182 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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... | -35.770543 | [
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0.386... | [
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17.68495104,
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] | matpes-20240214_976080_0 | 0 | PBE | null | -3.81409 | [
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0.2035974737,
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2.0430331202,
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} | [
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... |
{
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} | 6 | [
"N",
"Rh"
] | 2 | {
"Rh": 2,
"N": 4
} | {
"Rh": 1,
"N": 2
} | RhN2 | AB2 | N-Rh | 63.81979 | 6.812807 | 10.636632 | {
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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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... | -43.394388 | [
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[
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2.520507... | [
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56.73737497,
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] | matpes-20240214_20304_7 | 0 | PBE | null | -4.66864 | [
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} | [
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0.... |
{
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} | 2 | [
"Cd",
"O"
] | 2 | {
"Cd": 1,
"O": 1
} | {
"Cd": 1,
"O": 1
} | CdO | AB | Cd-O | 32.846647 | 6.491697 | 16.423323 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -7.516497 | [
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[
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] | [
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-31.89225882,
-27.99972374,
4.53287012,
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] | matpes-20240214_1132_28 | 0.1324 | PBE | null | -2.977921 | [
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1.2578090183
] | [
10.880795,
7.119205
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} | [
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"rsquared_... |
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} | 4 | [
"C",
"Hg"
] | 2 | {
"Hg": 3,
"C": 1
} | {
"Hg": 3,
"C": 1
} | Hg3C | AB3 | C-Hg | 78.521955 | 12.979896 | 19.630489 | {
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"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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"pbc": [
true,
tr... | -3.664631 | [
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[
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[
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[
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7.66858126,
7.66858126,
0,
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0
] | mp-973450 | 0 | PBE | 1.531903 | -0.592562 | [
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0,
0,
0
] | [
11.794992,
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11.886994,
4.462172
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} | [
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[
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... |
{
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"build_date": "2025-03-20 14:40:41.830452+00:00",
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} | 12 | [
"Ca",
"Si",
"Sr"
] | 3 | {
"Sr": 3,
"Ca": 1,
"Si": 8
} | {
"Sr": 3,
"Ca": 1,
"Si": 8
} | Sr3CaSi8 | AB3C8 | Ca-Si-Sr | 274.808645 | 3.188171 | 22.90072 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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... | -52.576573 | [
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34.80053169,
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4.36... |
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[
0,
0,
0
],
[
0.02970967,
0.02965832,
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[
0.02968785,
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0.02969702
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[
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0.02965417,
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],
[
... | [
-11.58726578,
-11.58761799,
-11.58726578,
0.00030543,
0.00044306,
-0.00030559
] | mp-1193429 | 0 | PBE | -0.264981 | -5.760951 | [
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0,
0.0514290281,
0.051459219,
0.0514337179,
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0.0326029203,
0.0326123021,
0.0326120831,
0.0326029203,
0.032623774,
0.0326029203,
0.0326120831,... | [
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8.838138,
9.026672,
9.02914,
9.029142,
9.017507,
9.026672,
9.02914,
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9.017712,
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9.010646,
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9.035455,
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9.035521,
9.017707,
9.015284,
9.015357,
9.015279,
3.428774,
3.428466,
3.428536,
3.4287... | [
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1.259428,
1.259523,
1.259517,
1.259526,
-0.119422,
-0.119399,
-0.119399,
-0.... | {
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"md_ensemble": null,
"md_temperature": null,
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} | [
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0.33088,
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0.236128,
0.236129,
0.236133,
-0.964863,
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-0.... | {
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0.093772,
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{
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"build_date": "2025-03-20 14:40:43.321360+00:00",
"license": null
} | 3 | [
"Pd",
"Sn",
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] | 3 | {
"V": 1,
"Sn": 1,
"Pd": 1
} | {
"V": 1,
"Sn": 1,
"Pd": 1
} | VSnPd | ABC | Pd-Sn-V | 57.820376 | 7.928477 | 19.273459 | {
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"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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[
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... | -18.147447 | [
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] | matpes-20240214_961664_1 | 0 | PBE | null | -4.126757 | [
0.2608729018,
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] | [
9.978617,
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] | [
1.142119,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
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} | [
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[
0.002681,
0.008... |
{
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"build_date": "2025-03-20 14:41:43.179939+00:00",
"license": null
} | 14 | [
"Cs",
"O",
"Sc"
] | 3 | {
"Cs": 6,
"Sc": 2,
"O": 6
} | {
"Cs": 3,
"Sc": 1,
"O": 3
} | Cs3ScO3 | AB3C3 | Cs-O-Sc | 350.994729 | 4.652138 | 25.071052 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"@class": "Structure",
"charge": 0,
"lattice": {
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],
[
-6.19813237,
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],
[
0,
1.66097671,
7.25623... | -75.129161 | [
[
0,
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0.02159905
],
[
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[
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0,
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[
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[
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[
0,
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-0.02159905
],
[
0,
0.02516559,
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[
0,
-0.02... | [
12.48271265,
10.41812011,
11.1426605,
-0.44140464,
0,
0
] | mp-756505 | 2.8533 | PBE | -1.984727 | -4.341515 | [
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0.00765642,
0.00765642,
0.00711129,
0.00711129,
0.0219224369,
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0.0316673983,
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0.10443822,
0.10443822,
0.10443822,
0.10443822,
0.07724212
] | [
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8.21893,
8.227185,
8.227185,
8.23141,
9.159821,
9.159821,
7.37314,
7.394997,
7.394997,
7.394997,
7.394997,
7.372624
] | [
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0,
0,
0,
0,
-0.000001,
-0.000001,
0.000001,
0,
0,
0,
0,
0.000001
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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"mlip_name": null
} | [
0.785573,
0.739724,
0.739725,
0.775511,
0.775511,
0.785579,
0.791889,
0.791889,
-0.922609,
-1.085046,
-1.085046,
-1.085046,
-1.085046,
-0.922609
] | {
"partial_charges": [
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0.764296,
0.764298,
0.75235,
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0.729562,
1.601571,
1.601572,
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-1.304251,
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-1.239276
],
"bond_order_sums": [
1.310722,
1.212225,
1.212225,
1.160704,
1.16070... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
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"build_date": "2025-03-20 14:40:44.461191+00:00",
"license": null
} | 4 | [
"Nb",
"Os",
"V"
] | 3 | {
"Nb": 2,
"V": 1,
"Os": 1
} | {
"Nb": 2,
"V": 1,
"Os": 1
} | Nb2VOs | ABC2 | Nb-Os-V | 355.91675 | 1.992106 | 88.979187 | {
"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": [
[
9.6557337809,
0,
0
],
[
-2.6923542066,
8.9097785011,
0
],
[
-3.8362056234,
4.9152080447,
4.137102068
... | -26.655775 | [
[
-0.01349062,
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-0.34291853
],
[
-0.80171555,
-0.39887597,
0.64876818
],
[
0.18436171,
0.18360976,
0.1472837
],
[
0.63084446,
0.9549326,
-0.45313335
]
] | [
-14.88295771,
-26.2829135,
-26.44114479,
-21.273037,
19.3353162,
25.95982512
] | matpes-20240214_1093649_6 | 0 | PBE | null | -3.77275 | [
0.8154026602,
1.1057802738,
0.2989887496,
1.2309308819
] | [
10.605392,
10.589108,
10.945498,
14.860002
] | [
0.218953,
0.442539,
0.097486,
-0.137754
] | {
"original_mp_id": "mp-1093649",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.127976,
0.120479,
0.043554,
-0.292009
] | {
"partial_charges": [
0.319094,
0.282881,
-0.11073,
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],
"bond_order_sums": [
3.917423,
3.951491,
3.438614,
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],
"spin_moments": [
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0.469165,
0.113078,
-0.187491
],
"dipoles": [
[
-0.350279,
-0.193672,
0.181962
... |
{
"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 14:41:25.368541+00:00",
"license": null
} | 4 | [
"I",
"Ir"
] | 2 | {
"Ir": 2,
"I": 2
} | {
"Ir": 1,
"I": 1
} | IrI | AB | I-Ir | 105.499045 | 10.045848 | 26.374761 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3mc",
"number": 186,
"point_group": "6mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.020263,
0,
0
],
[
-2.010131,
3.481651,
0
],
[
0,
0,
7.537179
]
],
"pbc": [
true,
... | -16.882743 | [
[
0,
0,
0.12567576
],
[
0,
0,
0.12567576
],
[
0,
0,
-0.12567576
],
[
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0,
-0.12567576
]
] | [
-5.45602394,
-5.45602743,
3.08182605,
0,
0,
-7.8e-7
] | matpes-20240214_1184756_0 | 0 | PBE | null | -3.412426 | [
0.12567576,
0.12567576,
0.12567576,
0.12567576
] | [
9.256566,
9.256576,
6.743434,
6.743424
] | [
-0.000534,
-0.000534,
-0.00052,
-0.00052
] | {
"original_mp_id": "mp-1184756",
"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"
} | [
-0.001432,
-0.00145,
0.001412,
0.00147
] | {
"partial_charges": [
-0.291278,
-0.291244,
0.291192,
0.29133
],
"bond_order_sums": [
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4.545588,
4.545534
],
"spin_moments": [
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-0.000454,
-0.000599,
-0.000599
],
"dipoles": [
[
-0.000005,
-0.000001,
-0.069... |
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