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 | [
"Fe",
"H"
] | 2 | {
"Fe": 1,
"H": 3
} | {
"Fe": 1,
"H": 3
} | FeH3 | AB3 | Fe-H | 29.341161 | 3.331633 | 7.33529 | {
"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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... | -17.009036 | [
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[
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] | [
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-14.95065772,
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] | matpes-20240214_1018061_23 | 0 | PBE | null | -2.587876 | [
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13.332404,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 869,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.099533,
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-0.011505
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],
"dipoles": [
[
-0.05843,
0.002885,
0.00153... |
{
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"build_date": "2025-03-20 14:40:44.488590+00:00",
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} | 4 | [
"Cu",
"Ir",
"Si"
] | 3 | {
"Cu": 1,
"Si": 1,
"Ir": 2
} | {
"Cu": 1,
"Si": 1,
"Ir": 2
} | CuSiIr2 | ABC2 | Cu-Ir-Si | 59.879902 | 13.201848 | 14.969975 | {
"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
],
[
2.3144964512,
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1.385090783
... | -25.848479 | [
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[
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[
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],
[
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] | [
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186.39312578,
-71.54181085,
137.02484354,
-65.84318085,
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] | matpes-20240214_1093651_33 | 0 | PBE | null | -5.48233 | [
1.3133816332,
1.301565866,
1.2381963094,
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] | [
16.726046,
2.708286,
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9.626907
] | [
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-0.000149,
0.000352
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 63,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.121038,
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0.334029,
0.13618
] | {
"partial_charges": [
0.248566,
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],
"bond_order_sums": [
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],
"dipoles": [
[
0.031235,
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0.007249
... |
{
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"build_date": "2025-03-20 14:42:02.398723+00:00",
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} | 20 | [
"Ca",
"O",
"Sb",
"Sn"
] | 4 | {
"Ca": 4,
"Sn": 2,
"Sb": 2,
"O": 12
} | {
"Ca": 2,
"Sn": 1,
"Sb": 1,
"O": 6
} | Ca2SnSbO6 | ABC2D6 | Ca-O-Sb-Sn | 265.357315 | 5.214236 | 13.267866 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"point_group": "2/m",
"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
],
[
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0
],
[
0,
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]
],
"pbc": [
true,
... | -125.648437 | [
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0,
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[
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[
0.... | [
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0,
0
] | mp-1344994 | 0 | PBE | -2.128612 | -5.138101 | [
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0.000003,
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"md_ensemble": null,
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} | [
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0.683804,
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0.759673,
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-0.511252,
-0.505301,
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] | {
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1.646878,
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-1.031814,
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-1.030844,
-1.080382,
-1.030844,
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-1.080382
],... |
{
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"build_date": "2025-03-20 14:40:58.120352+00:00",
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} | 3 | [
"Ag",
"Tm"
] | 2 | {
"Tm": 1,
"Ag": 2
} | {
"Tm": 1,
"Ag": 2
} | TmAg2 | AB2 | Ag-Tm | 61.099227 | 10.454479 | 20.366409 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"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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[
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[
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... | -9.841927 | [
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[
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],
[
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] | [
52.7047711,
53.26648947,
63.72373351,
5.44579874,
4.74120895,
2.02061935
] | mp-30359 | 0 | PBE | -0.137979 | -2.446659 | [
0,
0.1794274064,
0.1794274064
] | [
21.742173,
11.640152,
11.617674
] | [
-0.005357,
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-0.020926
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"md_ensemble": null,
"md_temperature": null,
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} | [
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0.00548
] | {
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"dipoles": [
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[
-0.07394,
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-0.... |
{
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"build_date": "2025-03-20 14:40:48.357016+00:00",
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} | 7 | [
"Fe",
"Se",
"Ti"
] | 3 | {
"Ti": 2,
"Fe": 1,
"Se": 4
} | {
"Ti": 2,
"Fe": 1,
"Se": 4
} | Ti2FeSe4 | AB2C4 | Fe-Se-Ti | 137.374736 | 5.650002 | 19.624962 | {
"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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... | -41.263006 | [
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[
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[
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[
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-0.13677... | [
57.8774956,
44.21402968,
-7.16013616,
66.62323632,
-47.80911361,
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] | matpes-20240214_5090_6 | 0 | PBE | null | -4.287527 | [
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0.8939620227,
0.7513139868,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 293,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"spin_moments": [
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... |
{
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"build_date": "2025-03-20 14:41:53.136040+00:00",
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} | 16 | [
"N",
"Rh"
] | 2 | {
"Rh": 4,
"N": 12
} | {
"Rh": 1,
"N": 3
} | RhN3 | AB3 | N-Rh | 194.741504 | 4.943058 | 12.171344 | {
"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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[
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[
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... | -104.447621 | [
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[
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[
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0.478482... | [
111.81869159,
145.53042503,
130.51522025,
-6.77832652,
0.91371139,
-20.8634673
] | matpes-20240214_2118_9 | 0 | PBE | null | -3.823769 | [
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2.3717588472,
2.9165251062,
1.908479658,
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} | [
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0.124023,
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3.86... |
{
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} | 8 | [
"Eu",
"S"
] | 2 | {
"Eu": 6,
"S": 2
} | {
"Eu": 3,
"S": 1
} | Eu3S | AB3 | Eu-S | 306.439692 | 5.288294 | 38.304962 | {
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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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[
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[
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... | -83.022146 | [
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-0.343657,
-0.354624,
-0.342042,
-0.321877,
-0.323313
] | {
"partial_charges": [
0.892282,
0.899849,
1.748917,
-0.595612,
-0.585619,
-0.585698,
-0.599954,
-0.592002,
-0.582163
],
"bond_order_sums": [
0.784118,
0.773503,
3.908333,
1.14987,
1.173425,
1.170386,
1.138314,
1.083599,
1.133934
],
"spin... |
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