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 14:40:26.005491+00:00",
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} | 4 | [
"Hg",
"K",
"Te"
] | 3 | {
"K": 2,
"Hg": 1,
"Te": 1
} | {
"K": 2,
"Hg": 1,
"Te": 1
} | K2HgTe | ABC2 | Hg-K-Te | 445.04425 | 1.516301 | 111.261062 | {
"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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0,
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[
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0
],
[
2.1314927484,
-2.0124079643,
6.0376309521
... | -6.707986 | [
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[
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[
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],
[
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] | [
14.26515906,
7.14956087,
-0.14779824,
-3.18543967,
1.10914553,
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] | matpes-20240214_1097108_6 | 0.3657 | PBE | null | -1.420903 | [
0.2748837231,
0.2937956701,
1.8910438094,
2.0568654496
] | [
8.218021,
8.367809,
12.334463,
7.079707
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0.000027,
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0.000467,
0.000054
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 33,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.279925,
0.33177,
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-0.566605
] | {
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0.702682,
0.478916,
-0.184473,
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"bond_order_sums": [
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0.000027,
-0.000867,
0.000351,
0.000404
],
"dipoles": [
[
-0.004978,
0.087756,
-0.007229... |
{
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"build_date": "2025-03-20 14:42:12.927184+00:00",
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} | 18 | [
"Cu",
"F",
"O"
] | 3 | {
"Cu": 6,
"O": 2,
"F": 10
} | {
"Cu": 3,
"O": 1,
"F": 5
} | Cu3OF5 | AB3C5 | Cu-F-O | 206.98327 | 4.83969 | 11.499071 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0,
0
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[
0,
5.883294,
0
],
[
0,
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7.627916
]
],
"pbc": [
true,
... | -73.480777 | [
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],
[
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[
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],
[
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0.019555... | [
-3.61559384,
-4.01583738,
-5.33500167,
0.89173039,
0,
0
] | mp-755255 | 0 | PBE | -1.268806 | -3.587932 | [
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0.1539118812,
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0.0837353683,
0.0920616482,
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0.081446013,
0.021286613,
0.021286613,
0.081446013,
0.0928384016,
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7.667795,
7.6558,
7.645265,
7.655934,
7.655934,
7.645265,
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] | [
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0.756684,
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0.381026,
0.381026,
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0.110737,
0.110737,
0.140179,
0.029753,
0.059318,
0.059318,
0.029753,
0.026936,
0.026936
] | {
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"md_ensemble": null,
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} | [
0.746241,
0.724689,
0.724689,
0.743179,
0.746242,
0.74318,
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-0.336192,
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-0.341048,
-0.336192,
-0.338234,
-0.338234
] | {
"partial_charges": [
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1.250717,
1.250717,
1.25876,
1.277081,
1.25876,
-0.85825,
-0.85825,
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-0.587192,
-0.587192,
-0.573196,
-0.575283,
-0.575283
],
"bond_order_sums": [
2.024... |
{
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"build_date": "2025-03-20 14:41:39.848623+00:00",
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} | 10 | [
"Cl",
"H",
"Hg",
"N"
] | 4 | {
"Hg": 2,
"H": 4,
"N": 2,
"Cl": 2
} | {
"Hg": 1,
"H": 2,
"N": 1,
"Cl": 1
} | HgH2NCl | ABCD2 | Cl-H-Hg-N | 202.627357 | 4.131374 | 20.262736 | {
"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
],
[
2.0227371657,
6.3238083748,
0
],
[
-0.7957952256,
1.8979099113,
6.1520114653
... | -34.329102 | [
[
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],
[
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],
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[
0.52541045,
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1.56348963
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[
1.05963967,
3.0950757... | [
22.35990962,
6.38283701,
37.3974313,
35.46706639,
1.70621774,
-11.99361524
] | matpes-20240214_643754_14 | 0.3557 | PBE | null | -2.307144 | [
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0.7915571955,
1.4906310851,
1.8550885836,
3.7061095164,
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0.593285,
6.05086,
6.05654,
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0,
0.000001,
0.000012,
0.000019,
0.000014,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 73,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.540923,
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0.2419,
0.236616,
0.26951,
0.28174,
-0.748934,
-0.68965,
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0.704416,
0.261216,
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1.050174,
1.020788,
1.026098,
1.053844,
3.185561,
2.987907,
1.272632,
... |
{
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"build_date": "2025-03-20 14:40:14.040329+00:00",
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} | 2 | [
"Au"
] | 1 | {
"Au": 2
} | {
"Au": 1
} | Au | A | Au | 40.41049 | 16.187415 | 20.205245 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"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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0,
0
],
[
0.2372398685,
2.9280743466,
0
],
[
-1.1292307743,
0.6950377997,
4.8619365907
... | -6.183191 | [
[
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-0.17066107,
-0.03025164
],
[
0.04353637,
0.17066107,
0.03025164
]
] | [
-40.57290246,
-83.68849314,
-27.73515469,
-6.33744113,
-5.75940959,
3.10007127
] | matpes-20240214_1238808_3 | 0 | PBE | null | -2.906803 | [
0.1787058422,
0.1787058422
] | [
11.000556,
10.999445
] | [
0.000132,
0.000132
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000299,
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] | {
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"bond_order_sums": [
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"spin_moments": [
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],
[
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]
],
"rsquared_m... |
{
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"build_date": "2025-03-20 14:40:58.350214+00:00",
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} | 18 | [
"H",
"Mn",
"Rb"
] | 3 | {
"Rb": 6,
"Mn": 2,
"H": 10
} | {
"Rb": 3,
"Mn": 1,
"H": 5
} | Rb3MnH5 | AB3C5 | H-Mn-Rb | 390.258875 | 2.692383 | 21.681049 | {
"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
],
[
-4.4605548408,
-4.1480513023,
5.6653724483
... | -58.300362 | [
[
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],
[
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[
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[
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[
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0.047963... | [
2.15309345,
-0.87958939,
5.56675752,
-0.26317682,
-0.06793234,
-0.27981107
] | matpes-20240214_643697_3 | 1.5915 | PBE | null | -1.992475 | [
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0.074906,
0.089502,
0.078649,
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"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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-0.168904,
-0.175003,
-0.165779,
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"bond_order_sums": [
0.... |
{
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"build_date": "2025-03-20 14:40:43.709363+00:00",
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} | 3 | [
"Gd",
"Nd"
] | 2 | {
"Nd": 1,
"Gd": 2
} | {
"Nd": 1,
"Gd": 2
} | NdGd2 | AB2 | Gd-Nd | 67.072789 | 11.357199 | 22.357596 | {
"crystal_system": "Hexagonal",
"symbol": "P6/mmm",
"number": 191,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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0
],
[
0,
0,
4.267532
]
],
"pbc": [
true,
... | -23.78481 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
364.59263092,
364.59258653,
56.66884546,
0,
0,
-0.00004941
] | matpes-20240214_582464_0 | 0 | PBE | null | -1.30501 | [
0,
0,
0
] | [
13.673413,
18.125705,
18.200883
] | [
0.171601,
6.857988,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
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],
[
0.000055,
0.00002... |
{
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"build_date": "2025-03-20 14:41:23.112595+00:00",
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} | 19 | [
"B",
"Co",
"La"
] | 3 | {
"La": 1,
"Co": 12,
"B": 6
} | {
"La": 1,
"Co": 12,
"B": 6
} | La(Co2B)6 | AB6C12 | B-Co-La | 209.540208 | 7.219144 | 11.028432 | {
"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
],
[
1.5040910043,
3.2929331013,
7.1599137134
... | -126.443884 | [
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[
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11.6987548036,
0
],
[
1.6035081363,
4.3955246199,
2.1002569116
... | -6.964982 | [
[
-0.17706557,
0.01023294,
-0.56163051
],
[
-0.30958688,
0.63893239,
0.78627801
],
[
0.2935823,
-0.77886935,
-0.07126327
],
[
0.19307015,
0.12970401,
-0.15338423
]
] | [
119.60324603,
75.88066007,
44.66314374,
31.5713172,
-1.89305089,
-22.36297625
] | matpes-20240214_971928_4 | 0 | PBE | null | -1.538196 | [
0.5889700832,
1.0593921579,
0.8354079751,
0.2786143123
] | [
11.90723,
11.986347,
11.96185,
14.144574
] | [
0.000066,
0.00023,
0.000142,
-0.000007
] | {
"original_mp_id": "mp-971928",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 230,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.158699,
0.080286,
0.06565,
-0.304635
] | {
"partial_charges": [
0.080131,
0.019389,
-0.007041,
-0.092479
],
"bond_order_sums": [
3.016984,
3.045513,
2.929588,
3.65692
],
"spin_moments": [
0.000098,
0.000214,
0.000164,
-0.000044
],
"dipoles": [
[
-0.023093,
-0.011014,
-0.015083... |
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