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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} | 32 | [
"Hf",
"Mg",
"O",
"Zn"
] | 4 | {
"Hf": 1,
"Mg": 14,
"Zn": 1,
"O": 16
} | {
"Hf": 1,
"Mg": 14,
"Zn": 1,
"O": 16
} | HfMg14ZnO16 | ABC14D16 | Hf-Mg-O-Zn | 327.680821 | 4.25755 | 10.240026 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmmm",
"number": 47,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
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[
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],
"pbc": [
true,
... | -191.822335 | [
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7.714145,
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7.714145,
7.714145,
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7.708076... | [
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... | {
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} | [
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-0.69926,
-0.69926,
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1.422307,
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1.423855,
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{
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} | 4 | [
"Er",
"Np"
] | 2 | {
"Er": 1,
"Np": 3
} | {
"Er": 1,
"Np": 3
} | ErNp3 | AB3 | Er-Np | 92.780698 | 15.718608 | 23.195174 | {
"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
],
[
-1.1310883433,
0.6532843478,
6.4630847655
... | -40.674048 | [
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],
[
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] | [
-2.25256049,
5.3238269,
40.89004103,
-28.93067889,
0.60130613,
12.50734166
] | matpes-20240214_1006245_2 | 0 | PBE | null | -3.931759 | [
1.1759054569,
1.0682889747,
0.9215160534,
0.3983638257
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21.291267,
15.320244,
15.132057,
15.256432
] | [
2.533959,
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2.291859,
-0.218741
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 107,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.196388,
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0.004952,
-0.110913
] | {
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0.001997,
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2.512751,
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],
"dipoles": [
[
-0.022558,
-0.004243,
-0.05256... |
{
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"build_date": "2025-03-20 14:41:43.812682+00:00",
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} | 24 | [
"Cu",
"Gd",
"S",
"Si"
] | 4 | {
"Gd": 6,
"Cu": 2,
"Si": 2,
"S": 14
} | {
"Gd": 3,
"Cu": 1,
"Si": 1,
"S": 7
} | Gd3CuSiS7 | ABC3D7 | Cu-Gd-S-Si | 496.222332 | 5.272771 | 20.67593 | {
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"symbol": "P6_3",
"number": 173,
"point_group": "6",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
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[
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0
],
[
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0
]
],
"pbc": [
... | -183.548083 | [
[
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],
[
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[
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[
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-0.00780... | [
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0.84195664,
0,
0,
0.02543328
] | mp-1191406 | 1.2143 | PBE | -1.551586 | -5.010678 | [
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0.0742074208... | [
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} | [
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-0.540373,
-0.540335,
-0.54032,
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-0.540335
] | {
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0.333002,
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-1.042487,
-1.042531,
-1.04... |
{
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} | 2 | [
"Pu",
"Se"
] | 2 | {
"Pu": 1,
"Se": 1
} | {
"Pu": 1,
"Se": 1
} | PuSe | AB | Pu-Se | 57.686395 | 9.296606 | 28.843197 | {
"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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],
[
-2.3466043408,
1.3670060603,
3.3619484977
... | -19.699312 | [
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-1.29450403
],
[
-0.10070735,
-0.40244832,
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]
] | [
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-26.8215325,
59.68254783,
-3.88040604,
7.30919969,
57.48469321
] | matpes-20240214_2288_12 | 0 | PBE | null | -4.261703 | [
1.3593554739,
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] | [
14.788241,
7.21176
] | [
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"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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],
"rsquared_... |
{
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} | 4 | [
"Ga",
"Mn"
] | 2 | {
"Mn": 3,
"Ga": 1
} | {
"Mn": 3,
"Ga": 1
} | Mn3Ga | AB3 | Ga-Mn | 54.363464 | 7.163967 | 13.590866 | {
"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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... | -28.414805 | [
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[
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] | [
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-134.82566059,
-123.57868769,
46.93303103,
-3.6113827,
-36.67205618
] | matpes-20240214_1221828_9 | 0 | PBE | null | -3.194621 | [
0.7900682001,
0.9498862323,
1.2148201665,
0.7033617241
] | [
13.02881,
12.938875,
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13.066753
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-0.002623,
-0.00007,
-0.000037
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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-0.11258
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-0.002785,
0.000136,
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"dipoles": [
[
-0.018129,
0.019483,
0.06428... |
{
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"build_date": "2025-03-20 14:40:55.973251+00:00",
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} | 3 | [
"As",
"Co",
"Zr"
] | 3 | {
"Zr": 1,
"Co": 1,
"As": 1
} | {
"Zr": 1,
"Co": 1,
"As": 1
} | ZrCoAs | ABC | As-Co-Zr | 49.502569 | 7.550156 | 16.500856 | {
"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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3.1724469107
... | -21.273213 | [
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[
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],
[
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]
] | [
13.80900586,
-50.68253846,
11.77767659,
14.74605462,
-20.87867872,
23.32800587
] | matpes-20240214_961689_14 | 0 | PBE | null | -5.222758 | [
0.2704836333,
0.8150571689,
1.0836334252
] | [
10.688111,
9.457278,
5.854611
] | [
-0.000198,
0.000671,
-0.000034
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 178,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.5175,
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"dipoles": [
[
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[
0.009521,
0.12216... |
{
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"build_date": "2025-03-20 14:40:30.462319+00:00",
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} | 4 | [
"Ag",
"S",
"Sc"
] | 3 | {
"Sc": 1,
"Ag": 1,
"S": 2
} | {
"Sc": 1,
"Ag": 1,
"S": 2
} | ScAgS2 | ABC2 | Ag-S-Sc | 79.339441 | 4.540753 | 19.83486 | {
"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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} | LaReN3 | ABC3 | La-N-Re | 86.206439 | 7.071838 | 17.241288 | {
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... | -43.637134 | [
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[
... |
{
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} | 9 | [
"Ir",
"Sc",
"Te"
] | 3 | {
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"Ir": 1
} | {
"Sc": 6,
"Te": 2,
"Ir": 1
} | Sc6Te2Ir | AB2C6 | Ir-Sc-Te | 205.770079 | 5.787332 | 22.863342 | {
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"symbol": "P1",
"number": 1,
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} | {
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... | -56.947301 | [
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0.05027... | [
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"spin_m... |
{
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} | 4 | [
"As",
"Mn",
"Pd"
] | 3 | {
"Mn": 1,
"As": 1,
"Pd": 2
} | {
"Mn": 1,
"As": 1,
"Pd": 2
} | MnAsPd2 | ABC2 | As-Mn-Pd | 64.889587 | 8.769761 | 16.222397 | {
"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,
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[
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[
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... | -23.741999 | [
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] | [
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132.98863065,
87.97509713,
-5.16449156,
-109.09903958
] | matpes-20240214_12559_0 | 0 | PBE | null | -3.486071 | [
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1.9966911887,
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} | [
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],
"dipoles": [
[
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0.031221
... |
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