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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} | 3 | [
"Eu",
"Ge",
"Zn"
] | 3 | {
"Eu": 1,
"Zn": 1,
"Ge": 1
} | {
"Eu": 1,
"Zn": 1,
"Ge": 1
} | EuZnGe | ABC | Eu-Ge-Zn | 80.573885 | 5.976849 | 26.857962 | {
"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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... | -17.445189 | [
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[
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[
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] | [
17.78301044,
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9.9825144,
5.29504856,
0.68489949,
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] | matpes-20240214_1009504_25 | 0 | PBE | null | -2.389632 | [
0.3277550029,
0.3890680765,
0.5540989806
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15.830672,
12.315733,
14.853596
] | [
6.924391,
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0.101542
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 413,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
0.011887,
0.00527,
0.060537
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[
-0.013899,
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... |
{
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"build_date": "2025-03-20 14:41:10.305085+00:00",
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} | 3 | [
"H",
"Se"
] | 2 | {
"H": 2,
"Se": 1
} | {
"H": 2,
"Se": 1
} | H2Se | AB2 | H-Se | 49.490854 | 2.716939 | 16.496951 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"@class": "Structure",
"charge": 0,
"lattice": {
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],
[
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0
],
[
2.0713013393,
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... | -9.339659 | [
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[
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0.25313942
],
[
3.06009955,
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]
] | [
90.51189627,
12.73091536,
23.6582689,
-5.3675515,
-5.42923858,
13.51570974
] | matpes-20240214_24420_4 | 1.5928 | PBE | null | -2.107245 | [
1.6167941551,
1.5840705471,
3.1969810597
] | [
1.025205,
1.004555,
5.97024
] | [
-0.000024,
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0.000043
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.086642,
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-0.168009
] | {
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-0.282299
],
"bond_order_sums": [
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],
"dipoles": [
[
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-0.049695
],
[
0.003375,
0.022... |
{
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"build_date": "2025-03-20 14:41:58.921050+00:00",
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} | 10 | [
"O",
"Pb",
"Se"
] | 3 | {
"Pb": 2,
"Se": 2,
"O": 6
} | {
"Pb": 1,
"Se": 1,
"O": 3
} | PbSeO3 | ABC3 | O-Pb-Se | 158.841815 | 6.986608 | 15.884181 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"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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0,
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[
0,
5.53663,
0
],
[
-0.01116745,
0,
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]
],
"pbc":... | -54.182872 | [
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0,
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],
[
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0,
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],
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],
[
-0.12205906,
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],
[
-0.122... | [
46.50169578,
48.10235497,
36.78131757,
0,
4.29591447,
0
] | mp-20716 | 3.0688 | PBE | -1.035811 | -4.207311 | [
0.0888566096,
0.0888566096,
0.7960465117,
0.7960465117,
0.5779395556,
0.5779395556,
0.5779395556,
0.5779395556,
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] | [
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7.092053,
7.092017,
7.092025,
7.092061,
7.107104,
7.107116
] | [
0.000002,
0.000002,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0
] | {
"original_mp_id": "mp-20716",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} | [
0.564573,
0.564577,
0.594447,
0.594451,
-0.379696,
-0.379696,
-0.379696,
-0.379696,
-0.399632,
-0.399632
] | {
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1.110425,
1.11043,
1.097433,
1.097439,
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2.045408,
4.350665,
4.350662,
2.14052,
2.14052,
2.14052,
2.14052,
2.170258,
... |
{
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"build_date": "2025-03-20 14:40:03.341409+00:00",
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} | 2 | [
"Ir",
"Ru"
] | 2 | {
"Ir": 1,
"Ru": 1
} | {
"Ir": 1,
"Ru": 1
} | IrRu | AB | Ir-Ru | 31.672071 | 15.376782 | 15.836036 | {
"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
],
[
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2.6391844803,
0
],
[
0.1337282351,
1.6641387867,
4.436975773
... | -16.567536 | [
[
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-1.04995633,
0.28389475
],
[
0.10558804,
1.04995633,
-0.28389475
]
] | [
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-112.10000661,
-8.79883769,
-45.42302388,
-79.57048984,
26.00678602
] | matpes-20240214_1223860_15 | 0 | PBE | null | -6.725379 | [
1.0927732419,
1.0927732419
] | [
9.187403,
13.812597
] | [
0.000502,
0.003318
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 428,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.004248,
0.004248
] | {
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0.072727
],
"bond_order_sums": [
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"spin_moments": [
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"dipoles": [
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],
[
0.005463,
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0.014975
]
],
"rsquared_mom... |
{
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"build_date": "2025-03-20 14:41:10.962294+00:00",
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} | 4 | [
"Pr",
"Sr"
] | 2 | {
"Sr": 1,
"Pr": 3
} | {
"Sr": 1,
"Pr": 3
} | SrPr3 | AB3 | Pr-Sr | 160.396726 | 5.283427 | 40.099181 | {
"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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[
1.8289543767,
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0
],
[
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2.6596151067,
5.9094866022
... | -15.448345 | [
[
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[
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0.0606379
],
[
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] | [
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24.08026255,
-14.57497643,
46.65515436,
-4.9565249,
-22.29483578
] | matpes-20240214_1187207_0 | 0 | PBE | null | -2.259727 | [
0.3694792744,
0.5214287585,
0.7224388301,
0.702413477
] | [
9.430404,
13.223622,
13.155775,
13.190198
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0.131689,
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2.548892,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 840,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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2.635096,
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],
"dipoles": [
[
-0.066225,
0.038672,
-0.022994
... |
{
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"build_date": "2025-03-20 14:41:00.385068+00:00",
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} | 7 | [
"B",
"Si"
] | 2 | {
"Si": 1,
"B": 6
} | {
"Si": 1,
"B": 6
} | SiB6 | AB6 | B-Si | 61.007415 | 2.530014 | 8.715345 | {
"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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],
[
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0
],
[
2.3556482409,
-0.3262314276,
4.2173740767
... | -41.475054 | [
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[
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[
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[
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[
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-0.3289215... | [
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2.24831663,
10.76726832,
-65.74907262,
59.57598255,
-50.21915359
] | matpes-20240214_7700_3 | 0 | PBE | null | -5.557456 | [
0.5994034888,
0.8380124868,
1.9305874631,
1.6544008665,
1.6864612456,
2.0490449068,
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3.032909,
3.204909,
2.883683,
3.624408,
3.690515,
3.076702
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-0.000026,
-0.000025,
-0.000018,
-0.000015,
-0.000014
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 343,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.39028,
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-0.043121,
-0.039138,
-0.092373,
-0.122941,
-0.032185
] | {
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3.667787,
3.535217,
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],
"spin_moments": [
-0.000011,
-0.000016,
-0.000026... |
{
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"build_date": "2025-03-20 14:41:36.649730+00:00",
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} | 18 | [
"Cr",
"Mg",
"O"
] | 3 | {
"Mg": 2,
"Cr": 4,
"O": 12
} | {
"Mg": 1,
"Cr": 2,
"O": 6
} | MgCr2O6 | AB2C6 | Cr-Mg-O | 189.360081 | 3.933757 | 10.520004 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmn2_1",
"number": 31,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.013602,
0,
0
],
[
0,
5.277433,
0
],
[
0,
0,
7.15675
]
],
"pbc": [
true,
tru... | -133.236783 | [
[
0.01614413,
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0
],
[
0.01614413,
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0
],
[
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[
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],
[
0.60068323,
0.4251809,
-0.23149614
],... | [
-52.60292581,
-74.32511859,
-60.82111877,
0,
0,
0
] | mp-1045724 | 0 | PBE | -1.828411 | -5.159399 | [
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0.0539327153,
0.7714853228,
0.7714853228,
0.7714853228,
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7.029688,
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} | [
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] | {
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0.4462823611
] | [
2.20037,
11.896451,
11.406808,
15.496371
] | [
0.015607,
0.915158,
0.858392,
0.042081
] | {
"original_mp_id": "mp-1185224",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 191,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.020509,
0.090056,
0.121355,
-0.23192
] | {
"partial_charges": [
-0.002917,
0.561694,
0.620476,
-1.179252
],
"bond_order_sums": [
1.143166,
3.931405,
3.933435,
5.438357
],
"spin_moments": [
0.022656,
0.933497,
0.914208,
-0.039123
],
"dipoles": [
[
-0.002917,
-0.00663,
-0.065431... |
{
"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 14:40:27.697337+00:00",
"license": null
} | 2 | [
"Ca",
"Sr"
] | 2 | {
"Sr": 1,
"Ca": 1
} | {
"Sr": 1,
"Ca": 1
} | SrCa | AB | Ca-Sr | 92.586381 | 2.290267 | 46.293191 | {
"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": [
[
3.8352385345,
0,
0
],
[
1.1159764433,
3.4142407982,
0
],
[
0.2852242715,
1.232767094,
7.0706702387
... | -2.978161 | [
[
0.19174716,
0.0796506,
-0.63930359
],
[
-0.19174716,
-0.0796506,
0.63930359
]
] | [
-0.99223663,
29.76513217,
6.41345582,
-10.67953066,
-8.37314307,
24.88457522
] | matpes-20240214_1218350_15 | 0 | PBE | null | -1.461984 | [
0.6721757744,
0.6721757744
] | [
9.914811,
10.085189
] | [
0.000071,
-0.000505
] | {
"original_mp_id": "mp-1218350",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 286,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.000631,
0.000631
] | {
"partial_charges": [
0.023083,
-0.023083
],
"bond_order_sums": [
2.371461,
2.162317
],
"spin_moments": [
0.000012,
-0.000445
],
"dipoles": [
[
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-0.01858,
0.034532
],
[
0.071997,
0.026418,
-0.025834
]
],
"rsquared_m... |
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