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 14:40:29.992688+00:00",
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} | 3 | [
"Ag",
"Li",
"Te"
] | 3 | {
"Li": 1,
"Ag": 1,
"Te": 1
} | {
"Li": 1,
"Ag": 1,
"Te": 1
} | LiAgTe | ABC | Ag-Li-Te | 86.613655 | 4.647419 | 28.871218 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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[
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... | -7.810595 | [
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[
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20.14921397,
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6.882866
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"md_step": 267,
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} | [
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[
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[
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... |
{
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"build_date": "2025-03-20 14:41:42.057323+00:00",
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} | 18 | [
"Ca",
"N",
"Sb"
] | 3 | {
"Ca": 6,
"Sb": 4,
"N": 8
} | {
"Ca": 3,
"Sb": 2,
"N": 4
} | Ca3(SbN2)2 | A2B3C4 | Ca-N-Sb | 337.288067 | 4.133336 | 18.738226 | {
"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": ... | -102.570871 | [
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[
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... | [
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] | matpes-20240214_1246362_0 | 1.3988 | PBE | null | -3.982768 | [
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6.567704,
6.565978,
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0.000019,
0.000019,
0.000019,
0.000019
] | {
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} | [
0.787723,
0.78776,
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0.702783,
0.498019,
0.498193,
0.498009,
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1.121051,
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-1.062496,
-1.062619
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"bond_order_sums": [
1.7672... |
{
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"build_date": "2025-03-20 14:41:26.749927+00:00",
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} | 5 | [
"C",
"H",
"S"
] | 3 | {
"H": 2,
"C": 2,
"S": 1
} | {
"H": 2,
"C": 2,
"S": 1
} | H2C2S | AB2C2 | C-H-S | 39.38037 | 2.44998 | 7.876074 | {
"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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0
],
[
1.42031,
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0
],
[
0,
0,
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]
],
"pbc": [
t... | -24.77908 | [
[
0,
0,
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],
[
0,
0,
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[
0,
0,
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],
[
0,
0,
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[
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] | [
6.18548394,
6.18548353,
13.17294421,
0,
0,
0
] | mp-1096982 | 0 | PBE | 0.919966 | -3.825612 | [
0.007471,
0.007471,
0.13791556,
0.13791556,
0
] | [
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0
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"md_ensemble": null,
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} | [
0.084157,
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-0.16505,
-0.16505,
0.161786
] | {
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0,
0,
0.000011,
0.000011,
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"dipoles": [
[
0,
0.000... |
{
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"build_date": "2025-03-20 14:40:31.739437+00:00",
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} | 6 | [
"La",
"Mg"
] | 2 | {
"La": 3,
"Mg": 3
} | {
"La": 1,
"Mg": 1
} | LaMg | AB | La-Mg | 264.17392 | 3.077715 | 44.028987 | {
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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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... | -13.616327 | [
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[
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[
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0.042... | [
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7.60401766,
4.71253549,
-44.34683698,
-24.59512992,
27.51753517
] | matpes-20240214_1094164_0 | 0 | PBE | null | -1.950442 | [
1.2592316714,
1.8663755322,
0.6488794106,
0.5940280065,
0.4391074196,
0.3219989942
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10.939338,
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10.812044,
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8.167515,
8.249482
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0.002465,
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0.000034,
0.000039,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 814,
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} | [
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0.063523,
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"spin_moments": [
0.002358,
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... |
{
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"build_date": "2025-03-20 14:41:07.512185+00:00",
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} | 2 | [
"C",
"Sc"
] | 2 | {
"Sc": 1,
"C": 1
} | {
"Sc": 1,
"C": 1
} | ScC | AB | C-Sc | 22.550161 | 4.194883 | 11.275081 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -14.732992 | [
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],
[
0.12146146,
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] | [
136.49221318,
126.24208254,
214.27874684,
11.97768948,
-33.95810725,
-5.01267466
] | matpes-20240214_10020_42 | 0 | PBE | null | -5.670253 | [
0.3720713556,
0.3720713556
] | [
9.458827,
5.541173
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"md_step": 569,
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} | [
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[
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"rsquared_... |
{
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"build_date": "2025-03-20 14:42:25.726634+00:00",
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} | 24 | [
"Ca",
"Ga",
"O"
] | 3 | {
"Ca": 2,
"Ga": 8,
"O": 14
} | {
"Ca": 1,
"Ga": 4,
"O": 7
} | CaGa4O7 | AB4C7 | Ca-Ga-O | 327.094522 | 4.375711 | 13.628938 | {
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"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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[
0,
1.42087281,
5.44876... | -146.382356 | [
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[
-0.0672... | [
43.13282403,
41.18015632,
45.05734464,
-0.78178772,
0,
0
] | mp-17914 | 2.7242 | PBE | -2.085899 | -5.128558 | [
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0.156414... | [
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} | [
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1.419594,
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{
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} | 3 | [
"Au",
"Cd",
"Sn"
] | 3 | {
"Cd": 1,
"Sn": 1,
"Au": 1
} | {
"Cd": 1,
"Sn": 1,
"Au": 1
} | CdSnAu | ABC | Au-Cd-Sn | 70.585605 | 10.070837 | 23.528535 | {
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"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
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} | {
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],
... | -8.394267 | [
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} | 2 | [
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} | 18 | [
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} | 2 | [
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} | 9 | [
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"F": 2
} | Li3VO3F2 | AB2C3D3 | F-Li-O-V | 103.108459 | 2.540682 | 11.456495 | {
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} | 5 | [
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"O": 3
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} | 16 | [
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} | FeCu(C3N4)2 | ABC6D8 | C-Cu-Fe-N | 380.044045 | 1.326131 | 23.752753 | {
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} | 5 | [
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} | 36 | [
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} | Mn6OF11 | AB6C11 | F-Mn-O | 474.025077 | 3.885667 | 13.167363 | {
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0.010129,
0.010129,
0.015037,
0.015037
] | {
"partial_charges": [
0.227563,
0.232323,
0.021186,
0.015971,
-0.134213,
0.0049,
-0.134209,
0.004897,
-0.058213,
-0.058213,
-0.058212,
-0.058212,
0.005094,
0.005094,
-0.007878,
-0.007878
],
"bond_order_sums": [
1.08405,
2.106235,
1.99097... |
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