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 14:41:36.149406+00:00",
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} | 7 | [
"Pd",
"Se",
"Tl"
] | 3 | {
"Tl": 2,
"Pd": 3,
"Se": 2
} | {
"Tl": 2,
"Pd": 3,
"Se": 2
} | Tl2Pd3Se2 | A2B2C3 | Pd-Se-Tl | 158.598092 | 9.275956 | 22.65687 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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[
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... | -27.399944 | [
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[
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[
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13.3116647,
4.75372936,
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5.68550315,
-3.39367225
] | matpes-20240214_1077903_11 | 0 | PBE | null | -3.006942 | [
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0.6093734709,
0.7580927147,
0.4896185573,
0.9002911285,
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0.000132,
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"md_pressure": 1,
"md_step": 46,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.291722,
0.308568,
0.285908,
-0.364267,
-0.295718
] | {
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0.045058,
0.190734,
0.091889,
0.098523,
0.078612,
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3.291319,
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3.015792,
3.890647,
3.150521
],
"spin_moments": [
0.000167,
0.000207,
0.00018,
0.... |
{
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"build_date": "2025-03-20 14:40:54.672973+00:00",
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} | 5 | [
"Ge",
"Ni"
] | 2 | {
"Ni": 4,
"Ge": 1
} | {
"Ni": 4,
"Ge": 1
} | Ni4Ge | AB4 | Ge-Ni | 66.683086 | 7.655199 | 13.336617 | {
"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
],
[
-0.4223412008,
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4.0982635827
... | -24.566314 | [
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[
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[
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],
[
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] | [
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30.49495655,
15.64624457,
22.84165369,
29.65493464,
24.14895041
] | matpes-20240214_1220076_1 | 0 | PBE | null | -4.530114 | [
0.4250304288,
0.5029700313,
0.616608865,
0.6277516212,
0.3484282498
] | [
16.076911,
16.009517,
16.090259,
16.080946,
13.742363
] | [
0.043511,
0.053215,
0.144005,
0.146122,
-0.005132
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 628,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.109152,
0.100662,
0.057563,
0.059577,
-0.326955
] | {
"partial_charges": [
-0.027205,
-0.001566,
-0.043753,
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"bond_order_sums": [
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"spin_moments": [
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0.143535,
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],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:42:28.437069+00:00",
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} | 20 | [
"S",
"Sc",
"Sm"
] | 3 | {
"Sm": 4,
"Sc": 4,
"S": 12
} | {
"Sm": 1,
"Sc": 1,
"S": 3
} | SmScS3 | ABC3 | S-Sc-Sm | 438.451587 | 4.416134 | 21.922579 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
0
],
[
0,
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0
],
[
0,
0,
9.55313825
]
],
"pbc": [
true,
... | -148.977802 | [
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0
],
[
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],
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],
[
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[
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8.50523003,
12.69572895,
2.07443731,
0,
0,
0
] | mp-1188840 | 0 | PBE | -1.893182 | -5.089001 | [
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0,
0,
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7.152861,
7.152861,
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0.003474,
0.003474,
0.003474,
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-0.111127,
-0.111127,
-0.118062,
-0.118062,
-0.118062,
-0.118062
] | {
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"md_ensemble": null,
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} | [
0.766948,
0.766948,
0.766948,
0.766948,
0.687071,
0.687071,
0.687071,
0.687071,
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-0.472925,
-0.472925,
-0.472925,
-0.508171,
-0.508171,
-0.508171,
-0.508171
] | {
"partial_charges": [
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1.617575,
1.617575,
1.617575,
1.486708,
1.486708,
1.486708,
1.486708,
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-1.03893,
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-1.03893,
-1.03893,
-1.026423,
-1.026423,
-1.026423,
-1.026423
],
"bond... |
{
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"build_date": "2025-03-20 14:40:49.358202+00:00",
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} | 4 | [
"As",
"Cr",
"Sb"
] | 3 | {
"Cr": 2,
"Sb": 1,
"As": 1
} | {
"Cr": 2,
"Sb": 1,
"As": 1
} | Cr2SbAs | ABC2 | As-Cr-Sb | 67.265562 | 7.422529 | 16.816391 | {
"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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0,
0
],
[
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2.9740438839,
0
],
[
-0.0754075061,
-0.3419863786,
5.821274623
... | -27.017082 | [
[
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0.43413382
],
[
0.0030296,
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0.15095171
],
[
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],
[
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]
] | [
34.82128823,
35.39052081,
51.89783193,
34.82323577,
4.432686,
-65.02777191
] | matpes-20240214_1226340_14 | 0 | PBE | null | -3.248275 | [
0.7574447657,
0.3848965904,
0.5146000591,
0.7090258161
] | [
11.407765,
11.412743,
5.442166,
5.737326
] | [
2.090258,
2.352623,
-0.062559,
-0.084514
] | {
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.408876,
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] | {
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2.325187,
-0.052327,
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],
"dipoles": [
[
-0.010701,
-0.007797,
0.029726... |
{
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"build_date": "2025-03-20 14:40:37.526820+00:00",
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} | 5 | [
"Bi",
"O",
"Te"
] | 3 | {
"Bi": 2,
"Te": 1,
"O": 2
} | {
"Bi": 2,
"Te": 1,
"O": 2
} | Bi2TeO2 | AB2C2 | Bi-O-Te | 130.920028 | 7.325543 | 26.184006 | {
"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
],
[
-1.3006171792,
1.8802457817,
3.4788012378
... | -21.162314 | [
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[
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[
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] | [
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-3.47755078,
-24.73414805,
-3.63814404,
11.34980974,
32.23106076
] | matpes-20240214_755419_23 | 0 | PBE | null | -2.952388 | [
0.3872945713,
0.2294422027,
0.0623046309,
1.3192087288,
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] | [
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7.06421
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0.000779,
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-0.000062,
-0.000005,
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 97,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.182165,
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0.610095,
-0.432334,
-0.416897
] | {
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0.001015,
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0.000002,
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:47.890546+00:00",
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} | 4 | [
"Mn",
"Sn",
"V"
] | 3 | {
"Mn": 2,
"V": 1,
"Sn": 1
} | {
"Mn": 2,
"V": 1,
"Sn": 1
} | Mn2VSn | ABC2 | Mn-Sn-V | 56.01506 | 8.286459 | 14.003765 | {
"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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],
[
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0
],
[
1.467390026,
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8.4713901739
... | -28.473044 | [
[
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],
[
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[
-0.15754791,
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],
[
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] | [
148.40656684,
78.19870442,
5.0288906,
-71.58713906,
-36.49890785,
-27.66902951
] | matpes-20240214_1206646_47 | 0 | PBE | null | -3.472307 | [
0.3093090814,
0.5906168178,
0.7592364128,
0.58369878
] | [
13.167054,
12.997651,
10.620216,
14.21508
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0.011011,
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-0.000573,
0.000457
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"md_pressure": 1,
"md_step": 433,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
-0.004755,
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-0.031656
... |
{
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"build_date": "2025-03-20 14:41:36.527612+00:00",
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} | 7 | [
"C",
"Mo",
"U"
] | 3 | {
"U": 2,
"Mo": 2,
"C": 3
} | {
"U": 2,
"Mo": 2,
"C": 3
} | U2Mo2C3 | A2B2C3 | C-Mo-U | 107.762074 | 10.84769 | 15.394582 | {
"crystal_system": "Triclinic",
"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
],
[
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1.0356253805,
5.1114050183
... | -65.856279 | [
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[
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[
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[
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0.108264... | [
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-87.67976285,
14.39588992,
226.0821121,
-69.41564102,
-50.23656011
] | matpes-20240214_1025174_5 | 0 | PBE | null | -6.224991 | [
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} | 16 | [
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"Fe",
"O",
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"Fe": 2,
"Si": 2,
"O": 10
} | {
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"O": 5
} | CaFeSiO5 | ABCD5 | Ca-Fe-O-Si | 186.598477 | 3.630888 | 11.662405 | {
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} | Tb(GePd)2 | AB2C2 | Ge-Pd-Tb | 91.205423 | 9.413629 | 18.241085 | {
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} | 3 | [
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} | Rb2Pd | AB2 | Pd-Rb | 140.564318 | 3.276506 | 46.854773 | {
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} | 15 | [
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} | Ba(Si3N4)2 | AB6C8 | Ba-N-Si | 192.102217 | 3.612289 | 12.806814 | {
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} | 2 | [
"Cu",
"Dy"
] | 2 | {
"Dy": 1,
"Cu": 1
} | {
"Dy": 1,
"Cu": 1
} | DyCu | AB | Cu-Dy | 45.310955 | 8.28405 | 22.655477 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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] | [
18.819211,
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} | 9 | [
"O",
"P",
"Ti"
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"P": 2,
"O": 1
} | {
"Ti": 6,
"P": 2,
"O": 1
} | Ti6P2O | AB2C6 | O-P-Ti | 136.047595 | 4.456852 | 15.116399 | {
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"number": 2,
"point_group": "-1",
"symprec": 0.1,
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} | {
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[
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... | -71.796949 | [
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[
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} | [
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"spin_m... |
{
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} | 3 | [
"Pt",
"Sb",
"Tm"
] | 3 | {
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"Sb": 1,
"Pt": 1
} | {
"Tm": 1,
"Sb": 1,
"Pt": 1
} | TmSbPt | ABC | Pt-Sb-Tm | 76.640354 | 10.525182 | 25.546785 | {
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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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... | -15.279086 | [
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] | [
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-27.50656826,
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] | matpes-20240214_16314_11 | 0 | PBE | null | -3.747099 | [
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[
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} | 3 | [
"Si",
"Tb"
] | 2 | {
"Tb": 1,
"Si": 2
} | {
"Tb": 1,
"Si": 2
} | TbSi2 | AB2 | Si-Tb | 56.705217 | 6.298819 | 18.901739 | {
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} | {
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} | 20 | [
"Ce",
"Cu",
"Fe",
"O"
] | 4 | {
"Ce": 1,
"Fe": 4,
"Cu": 3,
"O": 12
} | {
"Ce": 1,
"Fe": 4,
"Cu": 3,
"O": 12
} | CeFe4(CuO4)3 | AB3C4D12 | Ce-Cu-Fe-O | 241.911807 | 5.121588 | 12.09559 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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"version": "2.5.0"
} | {
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... | -127.331259 | [
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[
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1.48081... | [
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21.88010923
] | matpes-20240214_1105352_0 | 0 | PBE | null | -4.669812 | [
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{
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} | 144 | [
"C",
"Cl",
"O",
"P",
"Sb"
] | 5 | {
"Sb": 16,
"P": 16,
"C": 16,
"Cl": 48,
"O": 48
} | {
"Sb": 1,
"P": 1,
"C": 1,
"Cl": 3,
"O": 3
} | SbPC(ClO)3 | ABCD3E3 | C-Cl-O-P-Sb | 3,544.541807 | 2.391873 | 24.614874 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -681.213369 | [
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[
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0.06... | [
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4.11848941,
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] | matpes-20240214_728651_0 | 0.0296 | PBE | null | -3.620003 | [
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1.8203... | [
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0.026597,
0.047312,
0.033045,
0.054415,
0.037478,
0.046257,
0.04... | {
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} | [
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0.352015,
0.367289,
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0.36861... | {
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... |
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