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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} | 5 | [
"Br",
"H",
"O"
] | 3 | {
"H": 3,
"Br": 1,
"O": 1
} | {
"H": 3,
"Br": 1,
"O": 1
} | H3BrO | ABC3 | Br-H-O | 83.509805 | 1.967105 | 16.701961 | {
"crystal_system": "Triclinic",
"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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... | -33.253827 | [
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36.34812466,
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0,
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0,
0.000001,
0.000001
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 552,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.304259,
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0.323132,
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-0.570121
] | {
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],
"spin_moments": [
0,
-0.000001,
0,
0.000001,
0.000001
],
"dipoles": [
[
0.010908,
... |
{
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"build_date": "2025-03-20 14:56:42.877359+00:00",
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} | 10 | [
"Au",
"Cs",
"F",
"Sb"
] | 4 | {
"Cs": 2,
"Sb": 1,
"Au": 1,
"F": 6
} | {
"Cs": 2,
"Sb": 1,
"Au": 1,
"F": 6
} | Cs2SbAuF6 | ABC2D6 | Au-Cs-F-Sb | 188.798774 | 6.143752 | 18.879877 | {
"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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"lattice": {
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],
[
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... | -166.410057 | [
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[
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65.90833052,
52.06887856,
-3.37983982,
-1.77423405,
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] | matpes-20240214_1113146_0 | 1.2154 | r2SCAN | null | -3.393271 | [
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1.9171498025,
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0.8000617035,
1.0935449385,
0.4244881576,
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0,
0,
0
] | {
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"md_pressure": 1,
"md_step": 1,
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} | [
1.090207,
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3.638997,
2.07132,
1.258588,
1.231352,
1.294654,
1.217253,
1.22672... |
{
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"build_date": "2025-03-20 14:56:50.768092+00:00",
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} | 8 | [
"C",
"N",
"O"
] | 3 | {
"C": 2,
"N": 4,
"O": 2
} | {
"C": 1,
"N": 2,
"O": 1
} | CN2O | ABC2 | C-N-O | 162.427248 | 1.145488 | 20.303406 | {
"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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],
[
-1.5923021211,
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... | -61.294959 | [
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],
[
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[
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-22.16269477,
21.14589014,
-10.38568157,
7.32634958
] | matpes-20240214_1078789_21 | 0.5648 | r2SCAN | null | -4.050175 | [
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2.6347982479,
1.0408721747,
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"md_pressure": 1,
"md_step": 800,
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} | [
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-0.05127,
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-0.236051,
-0.060176,
-0.021776,
-0.027979
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2.023598,
1.894867
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"spin_moments": [
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... |
{
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"build_date": "2025-03-20 14:57:27.790859+00:00",
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} | 9 | [
"Br",
"Cs",
"Mo"
] | 3 | {
"Cs": 2,
"Mo": 1,
"Br": 6
} | {
"Cs": 2,
"Mo": 1,
"Br": 6
} | Cs2MoBr6 | AB2C6 | Br-Cs-Mo | 316.273116 | 4.416448 | 35.141457 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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[
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],
... | -168.12603 | [
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] | [
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0,
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] | mp-1207229 | 0 | r2SCAN | -1.397387 | -3.039613 | [
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0,
0.014071,
0.014071,
0.014071,
0.014071,
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0.020646,
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0.020701,
0.020701,
0.020758,
0.020758
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} | [
0.43704,
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-0.262652,
-0.262652,
-0.262652,
-0.262652,
-0.26264,
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],
"spin_mo... |
{
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"build_date": "2025-03-20 14:57:33.673660+00:00",
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} | 20 | [
"Rh",
"Ru",
"Si",
"U"
] | 4 | {
"U": 4,
"Si": 10,
"Ru": 4,
"Rh": 2
} | {
"U": 2,
"Si": 5,
"Ru": 2,
"Rh": 1
} | U2Si5Ru2Rh | AB2C2D5 | Rh-Ru-Si-U | 327.599576 | 9.342124 | 16.379979 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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],
"pbc": [
... | -572.353609 | [
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],
[
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[
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0.0780... | [
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3.71625182,
-2.65038052,
0,
0
] | mp-1216831 | 0 | r2SCAN | -0.743521 | -6.203691 | [
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15.2475,
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} | [
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0.432591,
0.432591,
0.432591,
0.432591,
0.507871,
0.507871
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1.353957,
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-0.126688
... |
{
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"build_date": "2025-03-20 14:56:24.028852+00:00",
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} | 3 | [
"S",
"W"
] | 2 | {
"W": 1,
"S": 2
} | {
"W": 1,
"S": 2
} | WS2 | AB2 | S-W | 50.54907 | 8.145825 | 16.84969 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
-2.3477671216,
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... | -67.755977 | [
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],
[
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] | [
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47.01165212,
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] | matpes-20240214_9813_56 | 0 | r2SCAN | null | -4.699777 | [
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12.529926,
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} | [
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[
0.153481,
-0.0422... |
{
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"build_date": "2025-03-20 14:57:09.958633+00:00",
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} | 4 | [
"Hg",
"In",
"Li"
] | 3 | {
"Li": 1,
"In": 1,
"Hg": 2
} | {
"Li": 1,
"In": 1,
"Hg": 2
} | LiInHg2 | ABC2 | Hg-In-Li | 112.846924 | 7.695032 | 28.211731 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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"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 14:56:48.685516+00:00",
"license": null
} | 9 | [
"Br",
"N",
"Nb"
] | 3 | {
"Nb": 1,
"Br": 6,
"N": 2
} | {
"Nb": 1,
"Br": 6,
"N": 2
} | Nb(Br3N)2 | AB2C6 | Br-N-Nb | 834.489116 | 1.194616 | 92.721013 | {
"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": [
[
8.0672608538,
0,
0
],
[
-2.960377295,
10.5161799432,
0
],
[
-2.6329896379,
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9.8364087653
... | -119.840745 | [
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[
0.66275504,
0.05184115... | [
19.4175795,
18.3278893,
-2.85780359,
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17.6413884
] | matpes-20240214_1079379_5 | 0.1497 | r2SCAN | null | -2.404671 | [
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"partial_charges": [
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"bond_order_sums": [
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2.058114,
1.093143,
1.022218,
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],
"spin_m... |
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