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 14:40:52.277726+00:00",
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} | 12 | [
"F",
"I",
"Na",
"O"
] | 4 | {
"Na": 2,
"I": 2,
"O": 4,
"F": 4
} | {
"Na": 1,
"I": 1,
"O": 2,
"F": 2
} | NaI(OF)2 | ABC2D2 | F-I-Na-O | 250.523173 | 2.914985 | 20.876931 | {
"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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0,
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[
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0
],
[
-0.5402342079,
-0.6543192025,
6.9590729587
... | -47.105503 | [
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[
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[
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],
[
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[
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0.260516... | [
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35.01951809,
57.49802957,
16.83104602,
-1.05305525,
17.65008028
] | matpes-20240214_554948_5 | 2.986 | PBE | null | -3.194313 | [
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0.3733896129,
3.96347672,
3.5869881082,
3.7591554345,
0.4754596615,
1.9117986832,
1.7858603301,
0.1923319124,
2.259156294,
2.2272073826,
1.7878211824
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4.388662,
4.460166,
7.014172,
7.085426,
7.0636,
6.983999,
7.712568,
7.687123,
7.743024,
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-0.000084,
-0.000074,
-0.000105,
-0.000114,
-0.000107,
-0.00011,
-0.000127
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.577924,
0.574299,
1.049446,
1.046444,
-0.443646,
-0.543544,
-0.538474,
-0.433844,
-0.376916,
-0.281555,
-0.367035,
-0.263097
] | {
"partial_charges": [
0.892955,
0.866969,
1.545629,
1.519247,
-0.657067,
-0.797546,
-0.745253,
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-0.532549,
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-0.41019
],
"bond_order_sums": [
0.402113,
0.456071,
5.27948,
5.037596,
2.064163,
1.891439,
1.9974... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:48.528772+00:00",
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} | 12 | [
"Al",
"Hf",
"Pd"
] | 3 | {
"Hf": 4,
"Al": 6,
"Pd": 2
} | {
"Hf": 2,
"Al": 3,
"Pd": 1
} | Hf2Al3Pd | AB2C3 | Al-Hf-Pd | 201.88664 | 8.954585 | 16.823887 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
2.64736336,
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0
],
[
2.64736336,
4.58536824,
0
],
[
0,
0,
8.31552766
]
],
"pbc... | -80.086766 | [
[
0,
0,
-0.14675841
],
[
0,
0,
0.14675841
],
[
0,
0,
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],
[
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],
[
0,
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],
[
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0
],
[
0.08541155,
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0
],
[
0,
-0.09862477,
... | [
23.39428832,
23.39429234,
21.82974063,
0,
0,
0
] | mp-1223870 | 0 | PBE | -0.625406 | -5.155356 | [
0.14675841,
0.14675841,
0.14675841,
0.14675841,
0.09862477,
0.0986247671,
0.0986247671,
0.09862477,
0.0986247671,
0.0986247671,
0,
0
] | [
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2.7377,
2.716212,
2.73993,
2.7377,
2.73993,
2.716212,
12.691584,
12.691343
] | [
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0.009836,
0.009773,
0.009822,
0.009836,
0.009822,
0.009773,
0.022296,
0.022295
] | {
"original_mp_id": "mp-1223870",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.451509,
0.45151,
0.451556,
0.451557,
-0.521958,
-0.52196,
-0.52196,
-0.521958,
-0.52196,
-0.52196,
0.662769,
0.662855
] | {
"partial_charges": [
0.064164,
0.064165,
0.064305,
0.064307,
0.115397,
0.11539,
0.11539,
0.115397,
0.11539,
0.11539,
-0.474679,
-0.474617
],
"bond_order_sums": [
3.912338,
3.912338,
3.912213,
3.912212,
3.345924,
3.345932,
3.345932,
... |
{
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.958829+00:00",
"license": null
} | 4 | [
"B",
"Ga"
] | 2 | {
"Ga": 3,
"B": 1
} | {
"Ga": 3,
"B": 1
} | Ga3B | AB3 | B-Ga | 62.096737 | 5.882521 | 15.524184 | {
"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": [
[
3.959949,
0,
0
],
[
0,
3.959949,
0
],
[
0,
0,
3.959949
]
],
"pbc": [
true,
tr... | -12.463867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-4.86320539,
-4.86320539,
-4.86320539,
0,
0,
0
] | matpes-20240214_983230_0 | 0 | PBE | null | -2.894267 | [
0,
0,
0,
0
] | [
12.811768,
12.81175,
12.812703,
3.563777
] | [
-0.000114,
-0.000114,
-0.000114,
0.000452
] | {
"original_mp_id": "mp-983230",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.06647,
0.06647,
0.066469,
-0.199409
] | {
"partial_charges": [
0.125491,
0.12549,
0.125489,
-0.37647
],
"bond_order_sums": [
2.98256,
2.98256,
2.98256,
2.401627
],
"spin_moments": [
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-0.000119,
-0.000119,
0.000469
],
"dipoles": [
[
-0.000001,
-0.000026,
-0.000026
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:30.720902+00:00",
"license": null
} | 3 | [
"Ca",
"Pd",
"Zr"
] | 3 | {
"Ca": 1,
"Zr": 1,
"Pd": 1
} | {
"Ca": 1,
"Zr": 1,
"Pd": 1
} | CaZrPd | ABC | Ca-Pd-Zr | 72.292987 | 5.460373 | 24.097662 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.675956,
0,
0
],
[
2.337978,
4.049496,
0
],
[
2.337978,
1.349832,
3.817902
]
],
"pbc": [... | -13.334705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-0.03775375,
-0.03775374,
-0.03775375,
0,
0,
0
] | matpes-20240214_631394_0 | 0 | PBE | null | -3.198701 | [
0,
0,
0
] | [
9.127567,
11.294501,
11.577932
] | [
-0.000109,
-0.000515,
-0.000232
] | {
"original_mp_id": "mp-631394",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.33598,
0.238161,
0.097819
] | {
"partial_charges": [
0.669833,
0.475986,
-1.145819
],
"bond_order_sums": [
2.684167,
3.071829,
3.240184
],
"spin_moments": [
-0.000167,
-0.000647,
-0.000043
],
"dipoles": [
[
-0.000044,
0.000055,
0.000034
],
[
0.00001,
-0.0000... |
{
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"run_id": null,
"batch_id": null,
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"build_date": "2025-03-20 14:40:59.555667+00:00",
"license": null
} | 3 | [
"Mn",
"Ni",
"P"
] | 3 | {
"Mn": 1,
"Ni": 1,
"P": 1
} | {
"Mn": 1,
"Ni": 1,
"P": 1
} | MnNiP | ABC | Mn-Ni-P | 36.93222 | 6.50171 | 12.31074 | {
"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": [
[
4.803305208,
0,
0
],
[
1.9775566466,
2.2364752201,
0
],
[
-1.6146472309,
0.5764120645,
3.4379625509
... | -20.66971 | [
[
0.38139551,
0.01040274,
-0.0156392
],
[
0.00677118,
0.2191159,
-0.70510122
],
[
-0.38816669,
-0.22951863,
0.72074042
]
] | [
-31.82950346,
14.73521605,
2.97264906,
65.43710065,
23.77712614,
6.56937031
] | matpes-20240214_1063388_69 | 0 | PBE | null | -4.450821 | [
0.381857744,
0.7383937682,
0.8501875874
] | [
12.291544,
16.112126,
5.59633
] | [
2.974592,
0.114364,
-0.091235
] | {
"original_mp_id": "mp-1063388",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.235111,
0.325703,
-0.560815
] | {
"partial_charges": [
0.330224,
0.031359,
-0.361583
],
"bond_order_sums": [
3.551731,
3.712149,
4.623644
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2.926072,
0.138353,
-0.066704
],
"dipoles": [
[
0.035714,
-0.00609,
-0.016965
],
[
-0.010662,
-0.0116... |
{
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:24.813622+00:00",
"license": null
} | 4 | [
"Be",
"Ru",
"V"
] | 3 | {
"Be": 1,
"V": 1,
"Ru": 2
} | {
"Be": 1,
"V": 1,
"Ru": 2
} | BeVRu2 | ABC2 | Be-Ru-V | 49.935396 | 8.715597 | 12.483849 | {
"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": [
[
6.5282378416,
0,
0
],
[
1.9927043389,
2.7445748676,
0
],
[
2.2976778621,
1.4933774866,
2.7870030969
... | -30.78106 | [
[
0.24254099,
0.1173703,
0.40228866
],
[
0.32796895,
-0.05247,
-0.15081815
],
[
0.66863979,
-0.79728363,
-0.42473886
],
[
-1.23914973,
0.73238333,
0.17326835
]
] | [
150.43959045,
90.05853292,
27.64426248,
126.01922613,
42.11753269,
-39.22176543
] | matpes-20240214_867874_4 | 0 | PBE | null | -5.937106 | [
0.4841880679,
0.3647778056,
1.1238965498,
1.449792853
] | [
2.716539,
9.989912,
15.13401,
15.15954
] | [
0.00003,
-0.000003,
-0.000062,
-0.000013
] | {
"original_mp_id": "mp-867874",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 238,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.098547,
0.164793,
-0.128322,
-0.135019
] | {
"partial_charges": [
0.49191,
0.673368,
-0.574571,
-0.590707
],
"bond_order_sums": [
2.341174,
4.05707,
4.960264,
5.100411
],
"spin_moments": [
0.00001,
0.00003,
-0.000072,
-0.000016
],
"dipoles": [
[
0.009419,
-0.007986,
0.006446
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:05.540786+00:00",
"license": null
} | 6 | [
"K",
"Mn",
"Sb"
] | 3 | {
"K": 2,
"Mn": 2,
"Sb": 2
} | {
"K": 1,
"Mn": 1,
"Sb": 1
} | KMnSb | ABC | K-Mn-Sb | 180.91646 | 3.961367 | 30.152743 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.669289,
0,
0
],
[
0,
4.669289,
0
],
[
0,
0,
8.29806
]
],
"pbc": [
true,
tru... | -29.202044 | [
[
0,
0,
0.0067445
],
[
0,
0,
-0.0067445
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.0543211
],
[
0,
0,
0.0543211
]
] | [
-1.23789559,
-1.23789559,
-1.55710155,
0,
0,
0
] | mp-4233 | 0 | PBE | -0.155925 | -2.615539 | [
0.0067445,
0.0067445,
0,
0,
0.0543211,
0.0543211
] | [
8.288355,
8.288355,
12.479504,
12.479502,
6.232141,
6.232143
] | [
0.05569,
0.05569,
4.214897,
4.214896,
0.124792,
0.124793
] | {
"original_mp_id": "mp-4233",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} | [
0.359479,
0.359479,
0.079253,
0.079245,
-0.438728,
-0.438728
] | {
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0.633602,
0.633602,
0.335181,
0.335172,
-0.968778,
-0.968778
],
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0.905755,
3.075618,
3.07562,
3.486871,
3.486871
],
"spin_moments": [
0.05555,
0.05555,
4.225006,
4.225007,
0.114825,
0.1... |
{
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"build_date": "2025-03-20 14:40:42.660566+00:00",
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} | 6 | [
"Ag",
"Bi",
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} | 4 | [
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} | 5 | [
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} | MnPbO3 | ABC3 | Mn-O-Pb | 77.052008 | 6.683711 | 15.410402 | {
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} | HoPd2 | AB2 | Ho-Pd | 113.51471 | 5.526177 | 37.838237 | {
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} | 5 | [
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"O": 2
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"build_date": "2025-03-20 14:41:14.269375+00:00",
"license": null
} | 5 | [
"Al",
"Cu",
"O"
] | 3 | {
"Al": 1,
"Cu": 1,
"O": 3
} | {
"Al": 1,
"Cu": 1,
"O": 3
} | AlCuO3 | ABC3 | Al-Cu-O | 50.618016 | 4.544378 | 10.123603 | {
"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": [
[
3.699148,
0,
0
],
[
0,
3.699148,
0
],
[
0,
0,
3.699148
]
],
"pbc": [
true,
tr... | -24.571532 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
4.75090351,
4.75090351,
4.75090351,
0,
0,
0
] | mp-1504314 | 0 | PBE | -0.446942 | -3.895325 | [
0,
0,
0,
0,
0
] | [
0.972246,
15.52846,
7.166432,
7.166432,
7.166432
] | [
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1504314",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.412141,
1.02295,
-0.478364,
-0.478364,
-0.478363
] | {
"partial_charges": [
1.449713,
1.517168,
-0.988961,
-0.988961,
-0.98896
],
"bond_order_sums": [
1.750307,
2.928806,
2.185756,
2.185756,
2.185756
],
"spin_moments": [
-0.000001,
0,
0,
0,
0
],
"dipoles": [
[
0,
0,
0
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:42.770491+00:00",
"license": null
} | 8 | [
"K",
"Mg",
"V"
] | 3 | {
"K": 1,
"Mg": 6,
"V": 1
} | {
"K": 1,
"Mg": 6,
"V": 1
} | KMg6V | ABC6 | K-Mg-V | 203.599075 | 1.923737 | 25.449884 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.675136,
0,
0
],
[
0,
7.675136,
0
],
[
0,
0,
3.456238
]
],
"pbc": [
true,
tr... | -16.868183 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04702735,
-0.04702735,
0
],
[
-0.04702735,
0.04702735,
0
],
[
0.04702735,
0.04702735,
0
],
[
-0.04702735,
-0.04702735,
0
],
[
0,
0,
0
]
] | [
-2.78964525,
-2.78964525,
-5.34744565,
0,
0,
0
] | mp-1021848 | 0 | PBE | 0.278076 | -1.627238 | [
0,
0,
0,
0.0665067162,
0.0665067162,
0.0665067162,
0.0665067162,
0
] | [
8.420481,
7.863295,
7.863295,
7.657634,
7.657634,
7.657634,
7.657634,
13.222394
] | [
0.033107,
0.045945,
0.045945,
0.032087,
0.032087,
0.032087,
0.032087,
3.404551
] | {
"original_mp_id": "mp-1021848",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.128595,
0.011347,
0.011347,
-0.043113,
-0.043113,
-0.043112,
-0.043112,
0.02116
] | {
"partial_charges": [
0.199226,
-0.034312,
-0.034312,
0.051163,
0.051163,
0.051164,
0.051164,
-0.335254
],
"bond_order_sums": [
1.234676,
1.94039,
1.94039,
2.076289,
2.076289,
2.076289,
2.076289,
3.153002
],
"spin_moments": [
0.040897,
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:45.273024+00:00",
"license": null
} | 3 | [
"Cu",
"Si",
"Tm"
] | 3 | {
"Tm": 1,
"Cu": 1,
"Si": 1
} | {
"Tm": 1,
"Cu": 1,
"Si": 1
} | TmCuSi | ABC | Cu-Si-Tm | 53.790582 | 8.043779 | 17.930194 | {
"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": [
[
3.4833645258,
0,
0
],
[
-0.8983928071,
4.4106406197,
0
],
[
0.1845146982,
-1.4532794118,
3.5011091399
... | -13.712721 | [
[
0.41049587,
0.79512077,
-0.66521504
],
[
-0.92821882,
-0.45151045,
-0.16009468
],
[
0.51772295,
-0.34361032,
0.82530972
]
] | [
42.94376618,
35.35033599,
80.93228283,
-109.4613831,
42.06361474,
104.44496841
] | matpes-20240214_1216594_9 | 0 | PBE | null | -3.514765 | [
1.1150044608,
1.0445487882,
1.0330736851
] | [
21.757361,
17.520329,
4.722311
] | [
1.340953,
-0.010842,
-0.005068
] | {
"original_mp_id": "mp-1216594",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.513618,
0.28072,
-0.794338
] | {
"partial_charges": [
1.057035,
-0.206876,
-0.85016
],
"bond_order_sums": [
2.956111,
3.391956,
4.222078
],
"spin_moments": [
1.34259,
-0.009787,
-0.00776
],
"dipoles": [
[
0.004837,
0.037267,
0.007605
],
[
-0.039176,
-0.111703... |
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