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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} | 4 | [
"Ag",
"Au",
"In"
] | 3 | {
"In": 1,
"Ag": 2,
"Au": 1
} | {
"In": 1,
"Ag": 2,
"Au": 1
} | InAg2Au | ABC2 | Ag-Au-In | 94.944706 | 9.226098 | 23.736177 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
1.4547632555,
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2.3097000721
... | -10.513429 | [
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[
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[
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[
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-16.05499835,
-17.55206945,
-16.38317964,
-14.37790298,
32.50900609
] | matpes-20240214_1093943_15 | 0 | PBE | null | -2.433775 | [
0.2700022439,
0.3360649707,
0.3529260241,
0.4825927333
] | [
12.471204,
10.928013,
11.107733,
11.49305
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0.000258,
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0.00017,
0.000338
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 60,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.136281,
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0.081092,
0.044347
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"bond_order_sums": [
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0.000281,
0.000171,
0.000308
],
"dipoles": [
[
0.048836,
-0.049713,
0.018718
... |
{
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"build_date": "2025-03-20 14:41:10.984883+00:00",
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} | 4 | [
"C",
"Ti"
] | 2 | {
"Ti": 1,
"C": 3
} | {
"Ti": 1,
"C": 3
} | TiC3 | AB3 | C-Ti | 43.984742 | 3.167411 | 10.996185 | {
"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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[
-2.1817632808,
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0
],
[
-1.0033149739,
3.0496510749,
1.6179358017
... | -30.71352 | [
[
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[
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],
[
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] | [
41.80642557,
22.42304958,
27.96472536,
32.54929038,
-23.49658171,
25.50060651
] | matpes-20240214_1208199_40 | 0 | PBE | null | -6.129936 | [
2.4808168548,
1.061687105,
0.5614473305,
2.0967509503
] | [
8.332122,
4.441017,
4.49349,
4.73337
] | [
-0.000066,
0.000007,
0.000018,
0.000062
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 279,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.932985,
-0.267502,
-0.294129,
-0.371354
] | {
"partial_charges": [
1.53456,
-0.371732,
-0.471862,
-0.690966
],
"bond_order_sums": [
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0.000007,
0.00002,
0.000047
],
"dipoles": [
[
-0.019941,
0.053162,
-0.040784
... |
{
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"build_date": "2025-03-20 14:41:00.132193+00:00",
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} | 3 | [
"Ce",
"Se"
] | 2 | {
"Ce": 1,
"Se": 2
} | {
"Ce": 1,
"Se": 2
} | CeSe2 | AB2 | Ce-Se | 84.657861 | 5.845889 | 28.219287 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
0
],
[
2.3663470731,
24.5558922191,
0
],
[
-1.6906345698,
3.92586209,
0.7553327113
... | -16.524154 | [
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[
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-0.09361364,
-1.02410801
],
[
0.03108861,
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]
] | [
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-4.03496478,
98.61378175,
29.36657834,
-22.54230299,
-63.49482118
] | matpes-20240214_1080294_17 | 0 | PBE | null | -4.506936 | [
0.083928354,
1.0288408626,
0.9799317163
] | [
10.312448,
6.844194,
6.843358
] | [
-0.025029,
0.003799,
0.003793
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 179,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.034029,
-0.513698,
-0.520331
] | {
"partial_charges": [
1.591009,
-0.79308,
-0.797928
],
"bond_order_sums": [
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2.544534
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],
"dipoles": [
[
0.001921,
0.003554,
-0.00214
],
[
-0.028448,
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... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:59.875213+00:00",
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} | 17 | [
"Bi",
"Eu",
"Li"
] | 3 | {
"Li": 7,
"Eu": 4,
"Bi": 6
} | {
"Li": 7,
"Eu": 4,
"Bi": 6
} | Li7(Eu2Bi3)2 | A4B6C7 | Bi-Eu-Li | 443.678088 | 7.149711 | 26.098711 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
2.416699,
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0
],
[
-2.416699,
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0
],
[
0,
7.487606,
10.433594
]
],
"pbc": [... | -94.830929 | [
[
0,
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-0.05013971
],
[
0,
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0.05013971
],
[
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[
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[
... | [
-4.69353863,
-3.61933122,
-4.14955196,
0.65915732,
0,
0
] | mp-1105393 | 0 | PBE | -0.729186 | -2.756323 | [
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0.0304227618,
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0.0584452077,
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6.338599,
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0.006752,
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-0.068956,
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] | {
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"md_ensemble": null,
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} | [
0.097569,
0.097569,
0.097076,
0.097076,
0.097714,
0.097714,
0.093904,
0.323299,
0.3233,
0.283586,
0.283588,
-0.234888,
-0.234887,
-0.351114,
-0.351114,
-0.360196,
-0.360196
] | {
"partial_charges": [
0.694042,
0.694042,
0.697537,
0.697537,
0.696329,
0.696329,
0.613867,
1.241736,
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1.007797,
1.0078,
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],
"bond_order_sums": [
0.670087,
0.670087... |
{
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"build_date": "2025-03-20 14:40:31.453389+00:00",
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} | 6 | [
"Ce",
"Co",
"Pu"
] | 3 | {
"Ce": 1,
"Pu": 1,
"Co": 4
} | {
"Ce": 1,
"Pu": 1,
"Co": 4
} | CePuCo4 | ABC4 | Ce-Co-Pu | 107.06982 | 9.613195 | 17.84497 | {
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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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],
[
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... | -44.89683 | [
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[
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[
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[
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0.4153... | [
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-117.50099257,
-113.71527684,
2.25114254,
-25.76148308,
19.38658603
] | matpes-20240214_1226700_18 | 0 | PBE | null | -4.400562 | [
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0.7239703093,
0.9127967858,
0.4117134263,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 301,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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-0.048262,
-0.018848,
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... |
{
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"build_date": "2025-03-20 14:41:02.329783+00:00",
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} | 4 | [
"Ag",
"Re"
] | 2 | {
"Re": 1,
"Ag": 3
} | {
"Re": 1,
"Ag": 3
} | ReAg3 | AB3 | Ag-Re | 73.7362 | 11.480956 | 18.43405 | {
"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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],
[
2.3199511054,
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... | -16.19797 | [
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[
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] | [
31.61691587,
7.29967246,
-4.82244811,
7.8276885,
-16.04857437,
0.56178872
] | matpes-20240214_1186896_5 | 0 | PBE | null | -2.742096 | [
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1.1348986048,
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] | [
12.707754,
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"md_temperature": 300,
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"md_step": 2,
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} | [
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[
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... |
{
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"build_date": "2025-03-20 14:41:06.836999+00:00",
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} | 13 | [
"H",
"Ni",
"O",
"S"
] | 4 | {
"Ni": 3,
"H": 6,
"S": 1,
"O": 3
} | {
"Ni": 3,
"H": 6,
"S": 1,
"O": 3
} | Ni3H6SO3 | AB3C3D6 | H-Ni-O-S | 149.231636 | 2.917468 | 11.479357 | {
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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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... | -57.726867 | [
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[
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-30.17750739,
-21.06360313,
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4.23579911
] | matpes-20240214_1237012_32 | 0 | PBE | null | -3.433805 | [
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],
[
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],
[
0.389381,
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],
[
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0.0987793... | [
19.31115729,
22.29280048,
48.86885841,
-14.89914654,
15.57628557,
1.34932831
] | matpes-20240214_1215036_6 | 0 | PBE | null | -2.892822 | [
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0.3469860022,
0.7295793696,
0.3104682679,
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1.7098393911,
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1.7819834744,
1.8466964818,
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1.3875385931,
1.1639631252,
1.6095243791,
0.4053247796,
0.7508182595,
0.8574816639
... | [
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10.814281,
10.665986,
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0.000423,
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0.000379,
0.000034,
0.000253,
0.000241
] | {
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"md_ensemble": "NpT",
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"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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],
"b... |
{
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"build_date": "2025-03-20 14:40:49.976644+00:00",
"license": null
} | 4 | [
"Al",
"C",
"O"
] | 3 | {
"Al": 2,
"C": 1,
"O": 1
} | {
"Al": 2,
"C": 1,
"O": 1
} | Al2CO | ABC2 | Al-C-O | 46.975502 | 2.897673 | 11.743876 | {
"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
],
[
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0
],
[
-0.1062811259,
-0.2327797788,
6.0703382638
... | -23.854167 | [
[
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],
[
0.38855598,
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1.13288957
],
[
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],
[
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] | [
111.21705649,
82.79477175,
-100.86944909,
27.9894656,
-19.10891416,
-25.44460926
] | matpes-20240214_1228951_95 | 0 | PBE | null | -5.152746 | [
2.026583918,
1.1988781017,
0.3458213242,
1.2379540884
] | [
0.732852,
0.799681,
6.663707,
7.80376
] | [
0.000128,
0.000165,
0.012359,
-0.000044
] | {
"original_mp_id": "mp-1228951",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.396211,
0.138741,
-0.239999,
-0.294953
] | {
"partial_charges": [
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-1.667369,
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],
"bond_order_sums": [
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],
"spin_moments": [
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0.010311,
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],
"dipoles": [
[
0.000844,
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-0.042417
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.579379+00:00",
"license": null
} | 20 | [
"Ni",
"O",
"Tl"
] | 3 | {
"Tl": 4,
"Ni": 4,
"O": 12
} | {
"Tl": 1,
"Ni": 1,
"O": 3
} | TlNiO3 | ABC3 | Ni-O-Tl | 297.74519 | 6.939518 | 14.88726 | {
"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
],
[
-0.0449752794,
6.0261232145,
0
],
[
1.4154957906,
0.8844722445,
8.627513722
... | -94.898679 | [
[
-0.59421126,
-0.33030356,
-1.02289642
],
[
0.06999498,
-0.59277836,
1.08572454
],
[
2.03186292,
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0.9328925
],
[
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1.21975857,
-0.4610864
],
[
-0.57971695,
-1.72185541,
0.62749401
],
[
0.39175282,
0.383011... | [
44.70463484,
65.31728462,
20.76683916,
-42.79502448,
-15.35051581,
-13.46766369
] | matpes-20240214_18001_1 | 0 | PBE | null | -3.724085 | [
1.2282119318,
1.2389847691,
2.2826132772,
1.6195378857,
1.9221359285,
0.9670612493,
1.4647293204,
0.7132179924,
1.9986864618,
1.3225047519,
2.1035195401,
1.1296300129,
2.0885395567,
1.7855807996,
2.2153868637,
1.124795629,
2.6000475446,
1.4683739056,
1.5527904292,
1.3909592553
... | [
11.517814,
11.498529,
11.538145,
11.475758,
14.74101,
14.801715,
14.780754,
14.865158,
6.881326,
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6.923137,
6.840415,
6.888108,
6.8614,
6.964218,
6.895359,
6.889774,
6.951543,
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6.872564
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0.020514,
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1.491112,
1.643093,
1.505882,
0.394011,
0.589696,
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0.442574,
0.103292,
0.075988,
0.135116,
0.426412,
0.115561,
0.230357,
0.230143,
0.217465
] | {
"original_mp_id": "mp-18001",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.653617,
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0.622889,
0.679585,
0.673558,
0.641176,
0.66132,
0.609016,
-0.42348,
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-0.416689,
-0.443807,
-0.428387,
-0.420177,
-0.450547,
-0.456769,
-0.408637
] | {
"partial_charges": [
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1.28507,
1.239002,
1.382951,
1.022394,
0.908515,
1.044625,
0.851327,
-0.729984,
-0.747497,
-0.779662,
-0.693243,
-0.74759,
-0.70081,
-0.822294,
-0.728736,
-0.755676,
-0.806831,
-0.794957,
-0.732384
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:50.534942+00:00",
"license": null
} | 4 | [
"K",
"Th"
] | 2 | {
"K": 3,
"Th": 1
} | {
"K": 3,
"Th": 1
} | K3Th | AB3 | K-Th | 217.971025 | 2.661276 | 54.492756 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.018195,
0,
0
],
[
0,
6.018195,
0
],
[
0,
0,
6.018195
]
],
"pbc": [
true,
tr... | -6.791876 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-2.6414772,
-2.6414772,
-2.6414772,
0,
0,
0
] | mp-1185177 | 0 | PBE | 0.9505 | -1.303218 | [
0,
0,
0,
0
] | [
8.551827,
8.551827,
8.55183,
13.344516
] | [
0.006149,
0.006149,
0.006149,
0.352702
] | {
"original_mp_id": "mp-1185177",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.039178,
0.039172,
0.039168,
-0.117518
] | {
"partial_charges": [
0.285539,
0.285533,
0.285527,
-0.856599
],
"bond_order_sums": [
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2.253205
],
"spin_moments": [
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0.007957,
0.007957,
0.347278
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
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