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 | [
"Fe",
"Si",
"W"
] | 3 | {
"Fe": 1,
"Si": 1,
"W": 1
} | {
"Fe": 1,
"Si": 1,
"W": 1
} | FeSiW | ABC | Fe-Si-W | 43.53604 | 10.213225 | 14.512013 | {
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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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... | -25.332903 | [
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[
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32.44898734,
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37.53421018
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1.4816804019,
1.8227658318,
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14.223579,
3.91667,
13.859751
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1.55795,
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0.011501
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"md_pressure": 1,
"md_step": 570,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.204607,
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0.41865
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0.06063
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"dipoles": [
[
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0.008643
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[
0.049799,
-0.030782,... |
{
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} | 4 | [
"Co",
"Nb",
"Sn"
] | 3 | {
"Nb": 1,
"Co": 2,
"Sn": 1
} | {
"Nb": 1,
"Co": 2,
"Sn": 1
} | NbCo2Sn | ABC2 | Co-Nb-Sn | 73.5595 | 7.437775 | 18.389875 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
1.753508744,
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... | -24.760057 | [
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[
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[
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] | [
75.9166102,
21.50406601,
5.86168855,
91.38075771,
-58.81560376,
-71.93018197
] | matpes-20240214_4583_8 | 0 | PBE | null | -4.553328 | [
0.8527721232,
1.1885621108,
0.8814707081,
1.0363752308
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10.246688,
9.297896,
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14.2526
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0.791121,
0.876963,
-0.006342
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.397372,
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0.023716,
-0.406035
] | {
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"bond_order_sums": [
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"dipoles": [
[
0.0276,
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0.004233
... |
{
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"build_date": "2025-03-20 14:42:04.396817+00:00",
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} | 22 | [
"Ca",
"Na",
"Sn"
] | 3 | {
"Na": 8,
"Ca": 2,
"Sn": 12
} | {
"Na": 4,
"Ca": 1,
"Sn": 6
} | Na4CaSn6 | AB4C6 | Ca-Na-Sn | 644.608361 | 4.349892 | 29.30038 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
[
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],
[
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],
"pbc": [
... | -67.188801 | [
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0
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[
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],
[
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[
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... | [
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0,
0,
0
] | mp-568234 | 0 | PBE | -0.30707 | -2.597845 | [
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"md_ensemble": null,
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} | [
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-0.221177,
-0.221177,
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-0.221178,
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-0.221177
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0.6162,
0.61683,
0.6162,
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-0.576282,
-0.57628,
-0.576283,
-0.576281... |
{
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} | 4 | [
"Al",
"Co",
"Li"
] | 3 | {
"Li": 1,
"Al": 2,
"Co": 1
} | {
"Li": 1,
"Al": 2,
"Co": 1
} | LiAl2Co | ABC2 | Al-Co-Li | 55.588824 | 3.579757 | 13.897206 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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[
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],
[
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... | -16.949158 | [
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[
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[
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],
[
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] | [
34.17911083,
34.35805074,
58.47122269,
46.11478525,
15.4123663,
-3.05402166
] | matpes-20240214_1097153_12 | 0 | PBE | null | -3.638051 | [
0.3959949965,
0.6288100902,
0.6730136709,
0.3873654568
] | [
2.198071,
2.423849,
2.417479,
10.960601
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0.001263,
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0.465156
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 565,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.196016,
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0.449908
] | {
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"dipoles": [
[
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... |
{
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"build_date": "2025-03-20 14:40:06.120794+00:00",
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} | 3 | [
"Th",
"Zn"
] | 2 | {
"Th": 1,
"Zn": 2
} | {
"Th": 1,
"Zn": 2
} | ThZn2 | AB2 | Th-Zn | 75.188906 | 8.013638 | 25.062969 | {
"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
],
[
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... | -9.027428 | [
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[
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],
[
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] | [
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2.91989948,
-20.45207743,
-21.17377444,
6.11501342,
51.42752446
] | matpes-20240214_7496_9 | 0 | PBE | null | -2.653757 | [
0.2673784897,
0.3248744621,
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] | [
11.322825,
12.32362,
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0.002399,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 15,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.066102,
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"dipoles": [
[
0.000725,
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[
0.002421,
-0.122163,... |
{
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"build_date": "2025-03-20 14:41:27.052454+00:00",
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} | 5 | [
"Au",
"In"
] | 2 | {
"In": 2,
"Au": 3
} | {
"In": 2,
"Au": 3
} | In2Au3 | A2B3 | Au-In | 111.483533 | 12.221819 | 22.296707 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0
],
[
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0
],
[
0,
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],
"pbc": [
... | -15.182516 | [
[
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[
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[
0,
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[
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[
0,
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0
]
] | [
-2.28882004,
-2.28882021,
-8.77675214,
0,
0,
0
] | mp-1206431 | 0 | PBE | -0.086067 | -2.846938 | [
0.12306312,
0.12306312,
0.07282364,
0.07282364,
0
] | [
12.256692,
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11.431996,
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0.000001,
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-0.000006,
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"md_ensemble": null,
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} | [
-0.188579,
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0.120601,
0.120604,
0.135957
] | {
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-0.000009,
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],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:18.667854+00:00",
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} | 3 | [
"B",
"Pu"
] | 2 | {
"Pu": 1,
"B": 2
} | {
"Pu": 1,
"B": 2
} | PuB2 | AB2 | B-Pu | 40.542973 | 10.879215 | 13.514324 | {
"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
],
[
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3.699802968
... | -28.160796 | [
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[
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],
[
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] | [
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1.02828517,
-64.71387715,
-11.97474682,
24.67389052,
-8.23130344
] | matpes-20240214_580_83 | 0 | PBE | null | -5.728669 | [
0.3778037964,
1.0297688935,
1.0730828575
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"original_mp_id": "mp-580",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 8 | [
"Cu",
"Fe",
"Ge",
"Se"
] | 4 | {
"Fe": 1,
"Cu": 2,
"Ge": 1,
"Se": 4
} | {
"Fe": 1,
"Cu": 2,
"Ge": 1,
"Se": 4
} | FeCu2GeSe4 | ABC2D4 | Cu-Fe-Ge-Se | 177.681286 | 5.340237 | 22.210161 | {
"crystal_system": "Tetragonal",
"symbol": "I-42m",
"number": 121,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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} | 2 | [
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} | 5 | [
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} | 9 | [
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} | PuAlNi | ABC | Al-Ni-Pu | 152.79544 | 10.748451 | 16.977271 | {
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0.04696659
],
[
0.04223204,
0.21685721,
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],
[
0.60981413,
0.12016483,
0.06218233
],
[
-0.4895755,
-0.45047498,
0.02920172
]
] | [
10.38145918,
-5.27291131,
1.25474978,
-4.09854237,
-5.60911893,
3.88558759
] | matpes-20240214_1183262_20 | 0 | PBE | null | -3.852508 | [
0.2036520287,
0.2606750742,
0.6246434997,
0.6659313916
] | [
10.995932,
11.946688,
12.087081,
11.970299
] | [
-0.00833,
0.558171,
0.04967,
-0.018633
] | {
"original_mp_id": "mp-1183262",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 446,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.016735,
0.020495,
-0.061022,
0.023792
] | {
"partial_charges": [
-0.005574,
0.012381,
0.001013,
-0.00782
],
"bond_order_sums": [
3.876999,
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],
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0.046394,
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],
"dipoles": [
[
0.012386,
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0.004655
... |
{
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"build_date": "2025-03-20 14:42:34.521318+00:00",
"license": null
} | 15 | [
"Cu",
"Ga",
"Mg",
"O"
] | 4 | {
"Mg": 1,
"Ga": 4,
"Cu": 2,
"O": 8
} | {
"Mg": 1,
"Ga": 4,
"Cu": 2,
"O": 8
} | MgGa4(CuO4)2 | AB2C4D8 | Cu-Ga-Mg-O | 192.149119 | 4.824652 | 12.809941 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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4.571404
],
[
-4.571809,
4.597347,
-0.001272
],
[
0.001242,
-4.597344,
4.572282
... | -74.569882 | [
[
0.00045422,
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-0.00221217
],
[
0.03846756,
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],
[
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[
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],
[
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],
[
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-0.000... | [
1.93261231,
7.98399356,
3.7785112,
0.34733616,
0.007546,
0.02338675
] | mp-2228612 | 0 | PBE | -0.959482 | -4.061039 | [
0.0028842715,
0.0597028966,
0.068384838,
0.0767302087,
0.0606010659,
0.0020858413,
0.0012674505,
0.0531797483,
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0.0418319769,
0.0404086408,
0.0422435109,
0.0411716985,
0.0568775282,
0.0559779899
] | [
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11.454926,
11.454988,
16.198935,
16.046249,
7.174632,
7.173211,
7.206973,
7.204565,
7.205167,
7.206808,
7.174528,
7.173662
] | [
0.000012,
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0.000116,
0.000113,
0.000117,
0.000297,
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0.000054,
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-0.000117,
-0.000112,
0.000052,
0.000051
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
1.125002,
0.346093,
0.346285,
0.346797,
0.346272,
0.503381,
0.528211,
-0.379037,
-0.37907,
-0.506582,
-0.506298,
-0.506675,
-0.50655,
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] | {
"partial_charges": [
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0.706918,
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],
"bond_order_sums": [
2.340613,
2.759444,
2.759488,
2.758... |
{
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"build_date": "2025-03-20 14:41:27.967345+00:00",
"license": null
} | 4 | [
"Mn",
"Mo",
"Ta"
] | 3 | {
"Ta": 2,
"Mn": 1,
"Mo": 1
} | {
"Ta": 2,
"Mn": 1,
"Mo": 1
} | Ta2MnMo | ABC2 | Mn-Mo-Ta | 272.676905 | 3.122673 | 68.169226 | {
"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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],
[
-12.3016163048,
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0
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[
-0.2824503314,
-1.3023696342,
2.3628285269... | -32.655132 | [
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],
[
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-0.0122512,
-0.32247192
],
[
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0.29997306,
0.23252059
],
[
1.26284751,
-0.53395334,
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] | [
-16.53393476,
-14.32534305,
-8.28267061,
-5.17656936,
3.12852854,
-4.07005014
] | matpes-20240214_1097404_8 | 0 | PBE | null | -3.943802 | [
0.5957796314,
0.5716022486,
1.3641559165,
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] | [
10.968915,
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13.024939,
12.040234
] | [
-0.129739,
0.003497,
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0.251333
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 608,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.047194,
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0.12045
] | {
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],
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],
"dipoles": [
[
0.082336,
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-0.165862
... |
{
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"build_date": "2025-03-20 14:41:27.257931+00:00",
"license": null
} | 8 | [
"Fe",
"Rh",
"Sn"
] | 3 | {
"Fe": 2,
"Sn": 2,
"Rh": 4
} | {
"Fe": 1,
"Sn": 1,
"Rh": 2
} | FeSnRh2 | ABC2 | Fe-Rh-Sn | 833.484492 | 1.515595 | 104.185562 | {
"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
],
[
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0
],
[
3.7564852918,
2.7575436732,
10.1861259111
... | -29.591076 | [
[
6.21964906,
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],
[
0.05139561,
0.08662834,
0.16382804
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[
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],
[
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0.03252741
],
[
-3.42849442,
6.13574512,
5.54540067
],
[
5.34858179,
-4.8888... | [
28.58837007,
40.22524625,
32.72313239,
34.6205887,
-23.52481597,
-32.87187953
] | matpes-20240214_1097141_22 | 0.0366 | PBE | null | -1.982437 | [
13.5970479166,
0.1923164182,
3.3071166714,
4.5877474338,
8.9528437246,
7.577907541,
7.0857941044,
2.8933766601
] | [
13.757392,
13.694502,
13.38954,
13.353756,
15.380122,
15.50733,
15.510108,
15.407249
] | [
3.289907,
3.564902,
0.075546,
0.027342,
1.101167,
0.540362,
0.595256,
0.805519
] | {
"original_mp_id": "mp-1097141",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.050489,
0.1139,
-0.104943,
-0.116404,
0.015672,
0.037958,
0.028932,
-0.025604
] | {
"partial_charges": [
0.216904,
0.202061,
0.42049,
0.390896,
-0.297827,
-0.286485,
-0.331684,
-0.314354
],
"bond_order_sums": [
3.46112,
1.806021,
3.780542,
3.841627,
4.272364,
3.029154,
3.031269,
2.56311
],
"spin_moments": [
3.227122,
3... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:42:32.989227+00:00",
"license": null
} | 32 | [
"Mg",
"O",
"Ti"
] | 3 | {
"Mg": 1,
"Ti": 11,
"O": 20
} | {
"Mg": 1,
"Ti": 11,
"O": 20
} | MgTi11O20 | AB11C20 | Mg-O-Ti | 370.340904 | 3.904638 | 11.573153 | {
"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": {
"matrix": [
[
9.9833757,
3.78654621,
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],
[
-9.98337022,
3.78659307,
-0.00243805
],
[
0.00002158,
1.89281459,
... | -281.093041 | [
[
-0.00079122,
-0.02885333,
-0.01435045
],
[
0.00689924,
0.00089075,
-0.00578334
],
[
-0.07935343,
0.03997583,
-0.02979061
],
[
0.04911064,
0.02475907,
0.03684298
],
[
-0.03591888,
0.01091758,
-0.03305978
],
[
-0.0062326,
0.0005... | [
38.25066995,
32.8118477,
35.69115901,
0.09874597,
0.0352855,
-0.0025185
] | mp-1222072 | 0 | PBE | -2.957711 | -6.9902 | [
0.0322347033,
0.0090465446,
0.0937150697,
0.0661987287,
0.0500230801,
0.010471785,
0.0940536703,
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0.0414993576,
0.1624426079,
0.1618661867,
0.2593499886,
0.1127895386,
0.1360491848,
0.1794176042,... | [
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7.90136,
7.96812,
7.964495,
7.9164,
7.901714,
7.968186,
7.916865,
7.964638,
7.963225,
7.999933,
8.000099,
7.300459,
7.299956,
7.257163,
7.257273,
7.141184,
7.155393,
7.145889,
7.16826,
7.155341,
7.141015,
7.145847,
7.168625,
7.233701,
7.232633,
7.231475,... | [
0.000149,
0.315962,
0.530541,
0.515558,
0.397202,
0.318928,
0.531873,
0.398905,
0.516457,
0.497435,
0.660434,
0.66061,
0.028918,
0.043926,
0.052918,
0.052876,
0.009934,
0.032552,
0.032153,
0.002107,
0.032513,
0.01007,
0.032073,
0.002056,
0.031518,
0.051355,
0.0407... | {
"original_mp_id": "mp-1222072",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"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 14:41:59.542692+00:00",
"license": null
} | 4 | [
"Co",
"Tc",
"Zr"
] | 3 | {
"Zr": 2,
"Co": 1,
"Tc": 1
} | {
"Zr": 2,
"Co": 1,
"Tc": 1
} | Zr2CoTc | ABC2 | Co-Tc-Zr | 68.344006 | 8.245869 | 17.086001 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.24506558,
3.24506558
],
[
3.24506558,
0,
3.24506558
],
[
3.24506558,
3.24506558,
0
]
],
... | -35.912078 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-14.92655466,
-14.92655466,
-14.92655466,
0,
0,
0
] | mp-864896 | 0 | PBE | -0.373307 | -6.592044 | [
0,
0,
0,
0
] | [
10.77208,
10.77208,
10.029487,
14.426352
] | [
-0.000099,
-0.000099,
0.002067,
0.000154
] | {
"original_mp_id": "mp-864896",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.178609,
0.178652,
-0.145914,
-0.211346
] | {
"partial_charges": [
0.932586,
0.93263,
-0.80523,
-1.059987
],
"bond_order_sums": [
3.940157,
3.940074,
3.641162,
4.951434
],
"spin_moments": [
-0.000138,
-0.000138,
0.002204,
0.000095
],
"dipoles": [
[
-0.000003,
-0.000003,
-0.000003... |
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