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 14:40:48.054353+00:00",
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} | 4 | [
"Mg",
"S",
"Se"
] | 3 | {
"Mg": 2,
"Se": 1,
"S": 1
} | {
"Mg": 2,
"Se": 1,
"S": 1
} | Mg2SeS | ABC2 | Mg-S-Se | 82.176381 | 3.225746 | 20.544095 | {
"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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5.5326111088,
0
],
[
-1.0008245905,
-2.3305646998,
3.9538482987
... | -11.887396 | [
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[
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[
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],
[
0.2238994,
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] | [
14.30941935,
11.31295579,
31.81143353,
106.3751458,
-36.54213081,
-37.74778301
] | matpes-20240214_1222122_6 | 0 | PBE | null | -2.548282 | [
0.4926705671,
0.5409799631,
0.3628037204,
0.3243958377
] | [
6.808957,
6.839876,
7.046706,
7.30446
] | [
0.000022,
0.000023,
-0.000006,
-0.000006
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.26372,
0.26613,
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-0.331566
] | {
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0.717076,
0.716023,
-0.726572,
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"bond_order_sums": [
1.776725,
1.795818,
2.901955,
2.845921
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0.000018,
0.000018,
0.000002,
-0.000004
],
"dipoles": [
[
0.03572,
0.044719,
-0.029261
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:42:11.048816+00:00",
"license": null
} | 16 | [
"Al",
"Fe",
"Mg"
] | 3 | {
"Mg": 14,
"Al": 1,
"Fe": 1
} | {
"Mg": 14,
"Al": 1,
"Fe": 1
} | Mg14AlFe | ABC14 | Al-Fe-Mg | 334.65813 | 2.099361 | 20.916133 | {
"crystal_system": "Hexagonal",
"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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6.26196767,
0,
0
],
[
-3.13098383,
5.42302251,
0
],
[
0,
0,
9.85483034
]
],
"pbc": [
... | -31.36998 | [
[
0.03595399,
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0
],
[
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0
],
[
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[
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[
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0
],
[
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-0.00696... | [
-4.62860362,
-4.62860264,
-0.50822042,
0,
0,
0
] | mp-1028207 | 0 | PBE | 0.113825 | -1.731761 | [
0.0415160887,
0.0248346184,
0.04151609,
0.02483461,
0.0415160887,
0.0248346184,
0.0750019171,
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0.0750019075,
0.0750019075,
0.0750019171,
0.0750019171,
0.02141352,
0.02141352,
0,
0
] | [
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7.287422,
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7.298649,
7.191173,
7.191186,
7.191987,
7.192456,
7.192455,
7.191967,
9.151181,
9.1506,
5.632281,
17.811077
] | [
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0.000002,
-0.000002,
0.000002,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000002,
-0.000002,
-0.000006,
-0.000051
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.063144,
0.031804,
0.063145,
0.031805,
0.063146,
0.031806,
0.045593,
0.045593,
0.045601,
0.045601,
0.0456,
0.0456,
0.018311,
0.018311,
-0.393802,
-0.201258
] | {
"partial_charges": [
0.122569,
0.179719,
0.122572,
0.17972,
0.122571,
0.17971,
0.190159,
0.19016,
0.190172,
0.190172,
0.190174,
0.190174,
-0.069041,
-0.069041,
-0.79331,
-1.116479
],
"bond_order_sums": [
2.055625,
2.039309,
2.055622,
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:27.699234+00:00",
"license": null
} | 2 | [
"Ga",
"Pd"
] | 2 | {
"Ga": 1,
"Pd": 1
} | {
"Ga": 1,
"Pd": 1
} | GaPd | AB | Ga-Pd | 40.839362 | 7.16202 | 20.419681 | {
"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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[
2.7876477511,
0,
0
],
[
-0.2762906989,
5.8101455492,
0
],
[
0.6659486233,
0.8905652195,
2.5214713723
... | -7.993204 | [
[
0.06298443,
-0.94733717,
0.23659853
],
[
-0.06298443,
0.94733717,
-0.23659853
]
] | [
36.7404068,
8.58403029,
47.36682428,
21.91910308,
-8.40193665,
-11.13505541
] | matpes-20240214_1212609_45 | 0 | PBE | null | -3.159725 | [
0.9784649286,
0.9784649286
] | [
12.649048,
10.350952
] | [
-0.000058,
-0.00013
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 787,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.276938,
0.276938
] | {
"partial_charges": [
0.060209,
-0.060209
],
"bond_order_sums": [
3.270854,
3.365917
],
"spin_moments": [
-0.000024,
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],
"dipoles": [
[
0.009777,
-0.01948,
0.011054
],
[
-0.009795,
0.09525,
-0.036359
]
],
"rsquared_m... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:34.867451+00:00",
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} | 10 | [
"Ba",
"Bi",
"La",
"O",
"Sr"
] | 5 | {
"Ba": 1,
"Sr": 1,
"La": 1,
"Bi": 1,
"O": 6
} | {
"Ba": 1,
"Sr": 1,
"La": 1,
"Bi": 1,
"O": 6
} | BaSrLaBiO6 | ABCDE6 | Ba-Bi-La-O-Sr | 169.242104 | 6.562298 | 16.92421 | {
"crystal_system": "Tetragonal",
"symbol": "I-4",
"number": 82,
"point_group": "-4",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1e-8,
6.16705231,
0
],
[
3.08352615,
-3.08352616,
4.44992971
],
[
6.16705231,
-1e-8,
0
]
],
... | -66.347099 | [
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0,
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0
],
[
0,
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0
],
[
0,
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],
[
0,
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[
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],
[
-0.... | [
-5.36917041,
-5.36917041,
-10.74514445,
0,
0,
-2.6e-7
] | mp-1520778 | 1.962 | PBE | -2.299654 | -5.372507 | [
0,
0,
0,
0,
0.06419094,
0.06419094,
0.034129614,
0.034129614,
0.034129614,
0.034129614
] | [
8.445885,
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8.921519,
2.8015,
7.229445,
7.229518,
7.225388,
7.225172,
7.226202,
7.225897
] | [
-0.000001,
-0.000002,
-0.000001,
-0.000003,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.839688,
0.939861,
1.243876,
0.899172,
-0.627859,
-0.627859,
-0.666729,
-0.66671,
-0.666715,
-0.666724
] | {
"partial_charges": [
1.350318,
1.438541,
1.842476,
1.895708,
-1.101987,
-1.101987,
-1.08077,
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"bond_order_sums": [
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2.032119,
2.310266,
4.411656,
1.797967,
1.797967,
1.824504,
1.824501,
1.82450... |
{
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"build_date": "2025-03-20 14:41:55.382384+00:00",
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} | 8 | [
"Dy",
"Li"
] | 2 | {
"Li": 6,
"Dy": 2
} | {
"Li": 3,
"Dy": 1
} | Li3Dy | AB3 | Dy-Li | 187.378793 | 3.249194 | 23.422349 | {
"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",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
3.258447,
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0
],
[
3.258447,
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0
],
[
0,
0,
5.094581
]
],
"pbc": [
... | -26.091882 | [
[
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0
],
[
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0.02100508,
0
],
[
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[
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[
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0
],
[
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0
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[
0.10697461,
0.082029... | [
41.04663424,
41.16390545,
41.7781558,
0,
0,
-0.13273848
] | mp-977188 | 0 | PBE | 0.121608 | -1.659373 | [
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0.0441999477,
0.0501391587,
0.1386791675,
0.1394915465,
0.1402778617,
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2.203098,
2.204039,
2.203746,
2.203283,
22.451225,
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0.017353,
0.01771,
0.017683,
0.017848,
5.134231,
5.195508
] | {
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"md_ensemble": null,
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} | [
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-0.053355,
-0.053586,
-0.053409,
-0.053213,
-0.053351,
0.125939,
0.194038
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0.100577,
0.100001,
0.100281,
0.099881,
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"bond_order_sums": [
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1.09819,
1.097768,
1.097337,
1.09799,
2.418437,
2.399591
],
"spin_moments": [
0.019661,
0.0... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:13.183988+00:00",
"license": null
} | 8 | [
"Cu",
"Ta",
"Te"
] | 3 | {
"Ta": 1,
"Cu": 3,
"Te": 4
} | {
"Ta": 1,
"Cu": 3,
"Te": 4
} | TaCu3Te4 | AB3C4 | Cu-Ta-Te | 251.91531 | 5.813748 | 31.489414 | {
"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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[
4.6442428133,
0,
0
],
[
-0.2985513485,
6.9992776699,
0
],
[
1.5932985302,
1.9256166539,
7.7497273158
... | -34.865321 | [
[
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[
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[
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[
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0.3351430... | [
-15.5902449,
4.14439063,
38.89910337,
15.81469948,
11.09929522,
5.22232234
] | matpes-20240214_9295_0 | 0 | PBE | null | -3.494722 | [
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0.2624736995,
0.6740109018,
0.5192988069,
0.4920388096,
0.4129330668,
1.1217661345,
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6.42547,
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6.43698,
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0.000545,
-0.000231,
-0.000633,
0.000771,
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-0.000832
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 110,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.202035,
0.232258,
-0.22046,
-0.167361,
-0.257912,
-0.226986
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],
"spin_moments": [
0.016275,
... |
{
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"build_date": "2025-03-20 14:40:26.196151+00:00",
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} | 4 | [
"Na",
"O",
"Ti"
] | 3 | {
"Na": 1,
"Ti": 1,
"O": 2
} | {
"Na": 1,
"Ti": 1,
"O": 2
} | NaTiO2 | ABC2 | Na-O-Ti | 123.470512 | 1.383291 | 30.867628 | {
"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
],
[
0.8273785829,
2.4549397564,
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... | -26.544138 | [
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],
[
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],
[
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] | [
60.1129909,
92.03894657,
10.00331981,
36.78572021,
-7.88350302,
40.39337298
] | matpes-20240214_7002_84 | 0 | PBE | null | -5.204104 | [
0.7717490478,
1.5851154302,
2.5189552087,
3.5990644855
] | [
6.162418,
8.224563,
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[
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],
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... | -14.338482 | [
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],
[
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[
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[
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] | [
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] | matpes-20240214_866197_0 | 0 | PBE | null | -2.746504 | [
0.0019625251,
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] | [
2.192302,
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
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} | [
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0.00521,
2.604355,
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],
"dipoles": [
[
-0.000038,
-0.000049,
0.000094
... |
{
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"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.934479+00:00",
"license": null
} | 10 | [
"B",
"Fe",
"Mo"
] | 3 | {
"Fe": 2,
"B": 4,
"Mo": 4
} | {
"Fe": 1,
"B": 2,
"Mo": 2
} | Fe(BMo)2 | AB2C2 | B-Fe-Mo | 117.19673 | 7.632657 | 11.719673 | {
"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
],
[
-0.0062360422,
6.8467466312,
0
],
[
-0.0315479885,
0.0574619247,
2.8596507904
... | -82.177297 | [
[
-1.3766729,
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-0.53957844
],
[
1.68775864,
-0.65691144,
0.42880161
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[
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[
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-1.08613708
],
[
1.71327313,
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0.50291349
],
[
-0.24945361,
-1.51728... | [
11.64105809,
134.72930074,
-85.48750487,
9.92086713,
35.95970557,
1.47692097
] | matpes-20240214_20278_1 | 0 | PBE | null | -5.599241 | [
1.5553183574,
1.8611643365,
1.8673819196,
3.3071083101,
2.3074601213,
2.1891134482,
1.364313659,
1.6848693225,
1.1035975467,
1.4657373126
] | [
14.00943,
14.039552,
3.602721,
3.614599,
3.606612,
3.618676,
11.349073,
11.405315,
11.349409,
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0.000002,
0.000022,
0.000017,
0.000025,
-0.000018,
-0.000001,
0.000002
] | {
"original_mp_id": "mp-20278",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.417509,
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-0.967139,
-0.977216,
-0.952784,
-0.915841,
0.741777,
0.72241,
0.714573,
0.81673
] | {
"partial_charges": [
0.123451,
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-0.649511,
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4.709046,
4.055625,
4.071438,
4.040811,
3.982685,
4.658302,
4.624636,
4.648097... |
{
"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 14:40:52.801196+00:00",
"license": null
} | 2 | [
"Cl",
"Li"
] | 2 | {
"Li": 1,
"Cl": 1
} | {
"Li": 1,
"Cl": 1
} | LiCl | AB | Cl-Li | 32.546549 | 2.16296 | 16.273275 | {
"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": [
[
3.4399162252,
0,
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],
[
-0.043197545,
3.1799571718,
0
],
[
1.9329480222,
0.7340439602,
2.9753345821
... | -7.101163 | [
[
0.36752314,
-0.20147885,
0.04689731
],
[
-0.36752314,
0.20147885,
-0.04689731
]
] | [
38.69970506,
82.40400594,
38.89287171,
8.01000393,
-5.48924763,
-20.21750693
] | matpes-20240214_22905_56 | 5.6915 | PBE | null | -3.272764 | [
0.4217420339,
0.4217420339
] | [
2.106385,
7.893615
] | [
0.00001,
0.000006
] | {
"original_mp_id": "mp-22905",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 57,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.291696,
-0.291696
] | {
"partial_charges": [
0.831103,
-0.831103
],
"bond_order_sums": [
0.44288,
1.273845
],
"spin_moments": [
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],
"dipoles": [
[
0.000354,
0.0013,
-0.000593
],
[
-0.033053,
-0.00489,
-0.024941
]
],
"rsquared_mom... |
{
"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 14:40:49.378685+00:00",
"license": null
} | 4 | [
"In",
"Sr"
] | 2 | {
"Sr": 1,
"In": 3
} | {
"Sr": 1,
"In": 3
} | SrIn3 | AB3 | In-Sr | 151.589589 | 4.733015 | 37.897397 | {
"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": [
[
4.7460681384,
0,
0
],
[
-0.4776694474,
6.894339975,
0
],
[
2.6391250785,
-0.7958003465,
4.6327910324
... | -8.683374 | [
[
0.11643703,
0.23924788,
-0.13852972
],
[
0.20916386,
-0.459091,
0.26000896
],
[
-0.68130783,
0.19868014,
-0.033418
],
[
0.35570694,
0.02116298,
-0.08806124
]
] | [
27.51231225,
47.57878826,
-4.57803309,
-34.5157498,
-32.19924449,
70.84540149
] | matpes-20240214_1187154_0 | 0 | PBE | null | -2.016242 | [
0.2999793549,
0.5675550422,
0.7104723218,
0.3670559642
] | [
8.74459,
13.492896,
13.48443,
13.278085
] | [
-0.000038,
-0.000077,
-0.000042,
-0.000093
] | {
"original_mp_id": "mp-1187154",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 140,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.380107,
-0.160141,
-0.158852,
-0.061114
] | {
"partial_charges": [
0.827857,
-0.38112,
-0.373066,
-0.073671
],
"bond_order_sums": [
1.992625,
3.026773,
3.260283,
3.377461
],
"spin_moments": [
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-0.00007,
-0.000038,
-0.000069
],
"dipoles": [
[
-0.008831,
-0.001046,
-0.006... |
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