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 14:40:28.749297+00:00",
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} | 5 | [
"Cd",
"N",
"Sr"
] | 3 | {
"Sr": 2,
"Cd": 1,
"N": 2
} | {
"Sr": 2,
"Cd": 1,
"N": 2
} | Sr2CdN2 | AB2C2 | Cd-N-Sr | 138.420274 | 3.786823 | 27.684055 | {
"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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0
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[
0.0882446621,
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10.2331186732
... | -20.307061 | [
[
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[
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],
[
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],
[
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] | [
31.42985113,
-35.30167452,
4.7772162,
16.73960196,
-3.67279189,
-11.85181236
] | matpes-20240214_1247450_1 | 0 | PBE | null | -2.797147 | [
0.6794187772,
0.3136993442,
0.3579152961,
0.5218088851,
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8.775355,
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0.006339,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 247,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.660708,
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0.612454,
-0.982287,
-0.948782
] | {
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0.992507,
0.983257,
0.677617,
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"bond_order_sums": [
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2.151591,
2.756365,
2.638969,
2.507383
],
"spin_moments": [
0.009922,
-0.003977,
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],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:41:31.853106+00:00",
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} | 6 | [
"As",
"Mo",
"P"
] | 3 | {
"Mo": 2,
"As": 1,
"P": 3
} | {
"Mo": 2,
"As": 1,
"P": 3
} | Mo2AsP3 | AB2C3 | As-Mo-P | 94.626737 | 6.312528 | 15.771123 | {
"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
],
[
-2.0294270333,
-1.4416676363,
4.6294153794
... | -40.650485 | [
[
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],
[
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[
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[
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],
[
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],
[
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... | [
122.55892172,
18.23158617,
63.87840652,
57.48097197,
9.77341597,
-66.15492108
] | matpes-20240214_1221509_1 | 0 | PBE | null | -4.013877 | [
1.7996037771,
0.9541123203,
1.7109140868,
1.6797498418,
1.0767159302,
0.4591129888
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11.35506,
11.293047,
5.271817,
5.314334,
5.491261,
5.274481
] | [
0.000346,
0.000193,
0.000021,
0,
0.000029,
0.000018
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 158,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.695356,
0.700825,
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-0.426635,
-0.30814
] | {
"partial_charges": [
0.396752,
0.404378,
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"bond_order_sums": [
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4.361692,
4.49701,
3.90983,
4.478376
],
"spin_moments": [
0.000352,
0.000188,
0.000032,
-0.000002,
0.000024,
... |
{
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"build_date": "2025-03-20 14:40:50.712555+00:00",
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} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 34.594384 | 4.83347 | 17.297192 | {
"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,
0
],
[
0.6765798668,
6.6802985976,
0
],
[
-0.8442614657,
-2.3122018959,
0.9176258414
... | -7.519791 | [
[
0.18095779,
0.18490421,
0.07527427
],
[
-0.18095779,
-0.18490421,
-0.07527427
]
] | [
45.2457763,
-19.13144983,
1.22225098,
-55.91300504,
33.7681639,
27.19886583
] | matpes-20240214_971648_8 | 0 | PBE | null | -2.717026 | [
0.2694466633,
0.2694466633
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:55.902284+00:00",
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} | 6 | [
"Fe",
"Mn",
"Y"
] | 3 | {
"Y": 2,
"Mn": 3,
"Fe": 1
} | {
"Y": 2,
"Mn": 3,
"Fe": 1
} | Y2Mn3Fe | AB2C3 | Fe-Mn-Y | 120.103808 | 5.509204 | 20.017301 | {
"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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"charge": 0,
"lattice": {
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[
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0
],
[
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8.95862833
... | -44.909738 | [
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],
[
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[
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[
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-0.229... | [
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-49.01007868,
-7.5356714,
-6.07867135,
-32.64133739,
-37.67335388
] | matpes-20240214_1216095_9 | 0 | PBE | null | -3.608755 | [
1.2809376017,
0.8739933504,
0.5101435361,
1.1474122093,
1.3046334007,
0.2312787877
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14.126282,
13.377604,
13.398785,
14.596113
] | [
0.171603,
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-3.455385,
0.255431,
0.294762,
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] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 881,
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} | [
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-0.124879,
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] | {
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],
"spin_moments": [
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... |
{
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"build_date": "2025-03-20 14:40:27.303629+00:00",
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} | 5 | [
"Bi",
"O",
"Se"
] | 3 | {
"Bi": 2,
"Se": 1,
"O": 2
} | {
"Bi": 2,
"Se": 1,
"O": 2
} | Bi2SeO2 | AB2C2 | Bi-O-Se | 102.664779 | 8.554946 | 20.532956 | {
"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
],
[
1.7634728101,
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5.0215814201
... | -21.546217 | [
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[
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] | [
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30.5056673,
45.66518989,
-8.88566854,
22.34500938,
-3.74045465
] | matpes-20240214_552265_14 | 0 | PBE | null | -3.003939 | [
0.5622575852,
0.6994256962,
0.5784602683,
0.9168862548,
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] | [
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0.000152,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 263,
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} | [
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] | {
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"dipoles": [
[
-0... |
{
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"build_date": "2025-03-20 14:41:26.254656+00:00",
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} | 8 | [
"Cs",
"Eu"
] | 2 | {
"Cs": 4,
"Eu": 4
} | {
"Cs": 1,
"Eu": 1
} | CsEu | AB | Cs-Eu | 428.48412 | 4.41591 | 53.560515 | {
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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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"lattice": {
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[
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0
],
[
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6.5098939523
... | -45.338059 | [
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[
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... | [
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8.96949215,
31.2872014,
0.33517605,
-0.12313597,
-4.88913831
] | matpes-20240214_1183965_63 | 0 | PBE | null | -0.856962 | [
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0.3440539778,
0.1329509127,
0.0905290368,
0.3636493152,
0.5123352331,
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17.107252,
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7.615976,
7.711932,
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7.82131
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"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.159101,
-0.141567,
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],
"spin_moments": [
0.177904,
0... |
{
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"build_date": "2025-03-20 14:41:03.566808+00:00",
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} | 5 | [
"N",
"Re",
"Y"
] | 3 | {
"Y": 1,
"Re": 1,
"N": 3
} | {
"Y": 1,
"Re": 1,
"N": 3
} | YReN3 | ABC3 | N-Re-Y | 94.857317 | 5.551619 | 18.971463 | {
"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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[
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0
],
[
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... | -44.435603 | [
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[
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[
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] | [
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23.70554393,
18.89787855,
-61.44639628,
4.43521314,
71.82031073
] | matpes-20240214_998367_12 | 0 | PBE | null | -5.633554 | [
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2.3391803658,
1.7413947727,
2.4993022701,
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} | [
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"dipoles": [
[
0.0... |
{
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"build_date": "2025-03-20 14:41:43.037802+00:00",
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} | 36 | [
"Al",
"K",
"O",
"P"
] | 4 | {
"K": 2,
"Al": 2,
"P": 8,
"O": 24
} | {
"K": 1,
"Al": 1,
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} | HoBPd3 | ABC3 | B-Ho-Pd | 80.185321 | 10.250867 | 16.037064 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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],
"pbc": [
true,
tr... | -29.753194 | [
[
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[
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0
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[
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[
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],
[
0,
0,
0
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] | [
6.3655992,
6.3655992,
6.3655992,
0,
0,
0
] | mp-3693 | 0 | PBE | -0.175884 | -4.147055 | [
0,
0,
0,
0,
0
] | [
19.57266,
3.050555,
10.458933,
10.458919,
10.458933
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-0.084434,
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0.004895,
0.004895,
0.004895
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"md_ensemble": null,
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} | [
-0.073118,
-0.99332,
0.35548,
0.355479,
0.355479
] | {
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0.891406,
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-0.166353
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"bond_order_sums": [
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3.623175,
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0.015136,
0.015136,
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:41:09.012434+00:00",
"license": null
} | 4 | [
"Mg",
"Ru",
"Si"
] | 3 | {
"Mg": 1,
"Si": 1,
"Ru": 2
} | {
"Mg": 1,
"Si": 1,
"Ru": 2
} | MgSiRu2 | ABC2 | Mg-Ru-Si | 58.849618 | 7.181998 | 14.712405 | {
"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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[
2.7836793451,
0,
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],
[
-0.1610003157,
9.429249469,
0
],
[
-1.4122137704,
0.4854876225,
2.2420604468
... | -24.649986 | [
[
0.11556406,
-0.09015518,
-0.00359055
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[
0.08206273,
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0.0910865
],
[
0.10337353,
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1.1835406
],
[
-0.30100032,
1.08497266,
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] | [
135.44285803,
-39.659173,
222.46302329,
24.04657106,
29.87554961,
-14.43231232
] | matpes-20240214_1096323_22 | 0 | PBE | null | -5.10913 | [
0.1466148031,
0.1541485177,
1.6111347455,
1.6980284896
] | [
6.756324,
4.093679,
14.946678,
14.20332
] | [
0.000143,
-0.000101,
-0.000165,
-0.000495
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 466,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.087327,
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0.256987
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"bond_order_sums": [
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],
"dipoles": [
[
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... |
{
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"build_date": "2025-03-20 14:41:48.042941+00:00",
"license": null
} | 12 | [
"Ag",
"Ba",
"La",
"Se"
] | 4 | {
"Ba": 2,
"La": 2,
"Ag": 2,
"Se": 6
} | {
"Ba": 1,
"La": 1,
"Ag": 1,
"Se": 3
} | BaLaAgSe3 | ABCD3 | Ag-Ba-La-Se | 357.506651 | 5.768635 | 29.792221 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
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[
2.203873,
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0
],
[
0,
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]
],
"pbc": [
... | -62.203091 | [
[
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0
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[
0,
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0
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[
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[
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[
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[
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-5.0031426,
-9.2411455,
0,
0,
0
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0,
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0.00035053,
0.00035053,
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7.102258,
7.102256,
7.102258,
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-0.000001,
-0.000001,
-0.000001,
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-0.000004
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"md_ensemble": null,
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} | [
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0.291225,
0.291234,
-0.398591,
-0.398602,
-0.398591,
-0.398602,
-0.440721,
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... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"build_date": "2025-03-20 14:40:50.938014+00:00",
"license": null
} | 4 | [
"Cr",
"Sr"
] | 2 | {
"Sr": 3,
"Cr": 1
} | {
"Sr": 3,
"Cr": 1
} | Sr3Cr | AB3 | Cr-Sr | 249.951398 | 2.09173 | 62.48785 | {
"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": [
[
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0,
0
],
[
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0
],
[
-6.1087171676,
1.6432243791,
2.8586849518
... | -10.155016 | [
[
0.24394885,
0.20866429,
-0.09394391
],
[
-0.56185281,
-0.25962837,
0.77313492
],
[
0.01211747,
0.00393506,
-0.19741704
],
[
0.30578649,
0.04702902,
-0.48177398
]
] | [
-1.28600248,
11.92746397,
-4.61589627,
-13.86411473,
-3.19671088,
8.47452444
] | matpes-20240214_980946_9 | 0 | PBE | null | -1.156029 | [
0.3344806206,
0.9903651221,
0.1978277166,
0.5725585332
] | [
9.673014,
9.443552,
9.50229,
13.381144
] | [
-0.084014,
0.055331,
-0.080986,
5.016679
] | {
"original_mp_id": "mp-980946",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 835,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.026526,
-0.032689,
0.092993,
-0.033778
] | {
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0.232082,
0.397972,
0.129826,
-0.759879
],
"bond_order_sums": [
2.295527,
2.37846,
1.846036,
2.39321
],
"spin_moments": [
-0.077662,
0.068868,
-0.093643,
5.009446
],
"dipoles": [
[
0.043473,
0.015824,
0.014113
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:40:59.649351+00:00",
"license": null
} | 4 | [
"Ga",
"Pb"
] | 2 | {
"Ga": 3,
"Pb": 1
} | {
"Ga": 3,
"Pb": 1
} | Ga3Pb | AB3 | Ga-Pb | 94.706167 | 7.300443 | 23.676542 | {
"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": [
[
13.0115805408,
0,
0
],
[
4.7167753964,
5.0582204078,
0
],
[
3.5785344345,
0.2925892721,
1.4389657528
... | -11.205026 | [
[
-0.02780917,
-1.12011118,
-0.05952531
],
[
0.30532477,
0.25045843,
-0.37905435
],
[
-0.19304864,
0.05083171,
-1.04758194
],
[
-0.08446696,
0.81882104,
1.4861616
]
] | [
24.11919155,
42.90349097,
31.39947136,
27.64059246,
-7.76316512,
-40.27043294
] | matpes-20240214_1184361_2 | 0 | PBE | null | -2.494675 | [
1.1220363934,
0.5473891126,
1.0664331021,
1.6989051958
] | [
12.99436,
13.004586,
13.011351,
13.989703
] | [
0.000055,
-0.000006,
0.000004,
-0.000043
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 122,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.038014,
-0.031688,
-0.037031,
0.106733
] | {
"partial_charges": [
-0.025352,
-0.024758,
-0.012244,
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],
"bond_order_sums": [
2.926978,
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-0.000049,
-0.000047,
0.000109
],
"dipoles": [
[
-0.019218,
-0.001025,
0.008... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:41:17.116363+00:00",
"license": null
} | 5 | [
"Hg",
"Ir",
"O"
] | 3 | {
"Hg": 1,
"Ir": 1,
"O": 3
} | {
"Hg": 1,
"Ir": 1,
"O": 3
} | HgIrO3 | ABC3 | Hg-Ir-O | 78.567455 | 9.316507 | 15.713491 | {
"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": [
[
3.0722474797,
0,
0
],
[
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4.6556120418,
0
],
[
0.7802260911,
-1.5432407733,
5.4930013597
... | -24.477292 | [
[
0.45104673,
-1.45110884,
0.39890226
],
[
-0.35868701,
0.54616587,
1.66713577
],
[
0.15472585,
-0.88043418,
-1.06600003
],
[
-0.52875729,
1.4653948,
-1.11305988
],
[
0.28167173,
0.31998235,
0.11302189
]
] | [
5.47434492,
40.98717264,
-30.52252211,
-36.95295476,
-4.83375469,
-16.42912822
] | matpes-20240214_1016831_27 | 0 | PBE | null | -3.679622 | [
1.571077029,
1.7906130806,
1.391208287,
1.9146457866,
0.4410233729
] | [
11.278624,
7.474919,
6.783924,
6.703301,
6.759231
] | [
0.019617,
0.344271,
0.055656,
0.101307,
0.106731
] | {
"original_mp_id": "mp-1016831",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 91,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.457592,
0.829852,
-0.438638,
-0.416838,
-0.431968
] | {
"partial_charges": [
0.562849,
1.120078,
-0.559493,
-0.54715,
-0.576284
],
"bond_order_sums": [
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"spin_moments": [
0.014253,
0.485851,
0.027127,
0.048546,
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],
"dipoles": [
[
-... |
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