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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} | 2 | [
"Hf",
"Os"
] | 2 | {
"Hf": 1,
"Os": 1
} | {
"Hf": 1,
"Os": 1
} | HfOs | AB | Hf-Os | 38.314217 | 15.980334 | 19.157108 | {
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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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[
-0.1115879872,
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... | -20.322924 | [
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[
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] | [
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58.05885202,
-19.11344831,
-58.25586972,
37.04969949,
14.93221231
] | matpes-20240214_11452_4 | 0 | PBE | null | -6.973596 | [
1.4347084296,
1.4347084296
] | [
8.870733,
15.129267
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-0.000061,
0.000048
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 110,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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0.131933
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],
"rsquared_... |
{
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"build_date": "2025-03-20 14:40:10.685013+00:00",
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} | 4 | [
"Li",
"Sn",
"Sr"
] | 3 | {
"Sr": 2,
"Li": 1,
"Sn": 1
} | {
"Sr": 2,
"Li": 1,
"Sn": 1
} | Sr2LiSn | ABC2 | Li-Sn-Sr | 6,529.585895 | 0.07652 | 1,632.396474 | {
"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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[
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0
],
[
-1.6123131246,
-2.0629912382,
268.975491376
... | -8.861442 | [
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0.37343718
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[
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[
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-0.36087286
],
[
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] | [
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0.15143393,
-0.44279316,
0.13441165,
-0.00338036,
-0.07551673
] | matpes-20240214_1095830_3 | 0 | PBE | null | -1.956999 | [
0.3929686264,
0.3536150113,
0.4055259185,
0.4467414018
] | [
9.329468,
8.882421,
2.201872,
16.586238
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0.022214,
0.004075,
0.037978
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 117,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.1774,
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0.135167,
-0.564815
] | {
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0.386067,
0.848023,
0.447915,
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"bond_order_sums": [
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0.011167,
0.004083
],
"dipoles": [
[
-0.000252,
0.095567,
0.777168
... |
{
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"build_date": "2025-03-20 14:40:22.514596+00:00",
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} | 4 | [
"N",
"Tc"
] | 2 | {
"Tc": 2,
"N": 2
} | {
"Tc": 1,
"N": 1
} | TcN | AB | N-Tc | 48.263376 | 7.707356 | 12.065844 | {
"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
],
[
-0.2080326658,
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5.28976376
... | -34.397207 | [
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[
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],
[
0.3557604,
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] | [
110.85794611,
245.76242724,
104.99901104,
-16.2902092,
-0.19748542,
227.91009497
] | matpes-20240214_999117_12 | 0 | PBE | null | -5.335075 | [
4.4576516359,
3.4185112005,
1.8354795491,
0.8140289752
] | [
11.983446,
11.990073,
5.997624,
6.028857
] | [
0.000728,
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0.000012,
0.000011
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 35,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.717293,
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-0.693243,
-0.750365
] | {
"partial_charges": [
0.587508,
0.608058,
-0.58426,
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],
"bond_order_sums": [
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4.917605,
2.971977,
3.152675
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"spin_moments": [
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0.005089,
-0.000042,
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],
"dipoles": [
[
0.033864,
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0.293807
... |
{
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"build_date": "2025-03-20 14:41:04.929992+00:00",
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} | 5 | [
"K",
"Mn",
"O"
] | 3 | {
"K": 1,
"Mn": 1,
"O": 3
} | {
"K": 1,
"Mn": 1,
"O": 3
} | KMnO3 | ABC3 | K-Mn-O | 85.553634 | 2.756796 | 17.110727 | {
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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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"charge": 0,
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[
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0
],
[
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6.0007261247
... | -32.158854 | [
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[
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[
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] | [
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-10.98566115,
-63.84159593,
4.43480653,
20.3236405,
2.36982827
] | matpes-20240214_1184948_2 | 0 | PBE | null | -4.438787 | [
0.4760965605,
0.6073998495,
1.065933181,
1.2249948573,
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] | [
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6.860524,
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6.923991
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0.010331,
1.882042,
0.059905,
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] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 104,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
-... |
{
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"build_date": "2025-03-20 14:41:42.629130+00:00",
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} | 13 | [
"N",
"O",
"Rb"
] | 3 | {
"Rb": 4,
"N": 2,
"O": 7
} | {
"Rb": 4,
"N": 2,
"O": 7
} | Rb4N2O7 | A2B4C7 | N-O-Rb | 283.766314 | 2.81986 | 21.828178 | {
"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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[
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0
],
[
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-2.0919421999,
18.334037234
... | -62.185295 | [
[
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[
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[
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[
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[
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-0.... | [
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-1.22289704,
-18.05136586,
6.60192961,
4.3771928,
4.89312399
] | matpes-20240214_1173344_0 | 0 | PBE | null | -3.419851 | [
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0.140154982,
1.8466397235,
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1.039325,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 21,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.7552,
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-0.245366,
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-0.170948,
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"bond_order_sums": [
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0.755309,
0.89599,
3.507131,
3.02540... |
{
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"build_date": "2025-03-20 14:41:25.991780+00:00",
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} | 4 | [
"Al",
"Mn"
] | 2 | {
"Mn": 2,
"Al": 2
} | {
"Mn": 1,
"Al": 1
} | MnAl | AB | Al-Mn | 53.640825 | 5.071908 | 13.410206 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"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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0
],
[
0,
0,
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]
],
"pbc": [
true,
... | -26.530091 | [
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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] | [
-33.80165004,
0.98236144,
0.98236144,
0,
0,
0
] | mp-771 | 0 | PBE | -0.289102 | -3.951195 | [
0,
0,
0,
0
] | [
13.685917,
13.685917,
2.314082,
2.314082
] | [
2.506199,
2.506199,
-0.114664,
-0.114664
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"md_ensemble": null,
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} | [
0.373633,
0.373629,
-0.373634,
-0.373628
] | {
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-0.494692,
0.494686,
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-0.073218,
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],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
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"build_date": "2025-03-20 14:40:54.133259+00:00",
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} | 5 | [
"Mg",
"N",
"Sn"
] | 3 | {
"Mg": 1,
"Sn": 2,
"N": 2
} | {
"Mg": 1,
"Sn": 2,
"N": 2
} | Mg(SnN)2 | AB2C2 | Mg-N-Sn | 91.540046 | 5.255863 | 18.308009 | {
"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
],
[
0.4997276638,
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8.0101423057
... | -25.578848 | [
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[
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[
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-1.16485137
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[
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] | [
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6.0753771,
52.96240488,
-20.57228528,
-13.26995195,
31.63975464
] | matpes-20240214_1389170_8 | 0 | PBE | null | -3.591704 | [
1.1514446281,
1.3235859901,
1.3964993622,
1.2834141212,
0.7045795414
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13.156932,
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} | [
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-0.68929,
-0.747164
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"dipoles": [
[
-... |
{
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} | 3 | [
"Cr",
"Si"
] | 2 | {
"Cr": 1,
"Si": 2
} | {
"Cr": 1,
"Si": 2
} | CrSi2 | AB2 | Cr-Si | 36.936495 | 4.862825 | 12.312165 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | 22 | [
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"spin_moments": [
0.010481,
-0.078209,
0.000683,
-0.00105
],
"dipoles": [
[
0.007339,
-0.012302,
0.004394... |
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