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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} | 14 | [
"Ag",
"Ca",
"O"
] | 3 | {
"Ca": 2,
"Ag": 4,
"O": 8
} | {
"Ca": 1,
"Ag": 2,
"O": 4
} | Ca(AgO2)2 | AB2C4 | Ag-Ca-O | 231.48151 | 4.588361 | 16.534394 | {
"crystal_system": "Tetragonal",
"symbol": "I4_1/amd",
"number": 141,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
3.025407,
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... | -66.402712 | [
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0,
0
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0,
0
] | {
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} | [
0.784645,
0.784646,
0.766136,
0.766136,
0.766135,
0.766135,
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-0.579229,
-0.579229,
-0.579229,
-0.579229,
-0.579229,
-0.579229,
-0.579229
] | {
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1.457239,
0.996337,
0.996337,
0.996337,
0.996336,
-0.862478,
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-0.862478
],
"bond_order_sums": [
1.394671,
1.39467,
2.926148,
2.926148,
2.926... |
{
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"build_date": "2025-03-20 14:41:34.424468+00:00",
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} | 10 | [
"Be",
"N",
"Sr"
] | 3 | {
"Sr": 2,
"Be": 4,
"N": 4
} | {
"Sr": 1,
"Be": 2,
"N": 2
} | Sr(BeN)2 | AB2C2 | Be-N-Sr | 119.039133 | 3.728924 | 11.903913 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mcm",
"number": 140,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
-3.10529959,
4.50893119,
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],
[
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... | -62.165487 | [
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[
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[
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1e-8
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[
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[
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-... | [
17.40449717,
15.98582403,
15.09470405,
-3.11252851,
2.14359922,
1.85859753
] | mp-11919 | 1.9099 | PBE | -1.047004 | -4.94363 | [
0,
0,
0.0883955731,
0.0883955736,
0.0883955731,
0.0883955736,
0.0280653919,
0.0280653935,
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0.0280653919
] | [
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8.55534,
2.363257,
2.361951,
2.363257,
2.361951,
7.353172,
7.359883,
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7.365001
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0,
0,
0,
0,
0
] | {
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"md_ensemble": null,
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} | [
0.690959,
0.690963,
0.718174,
0.718374,
0.718175,
0.718375,
-1.063602,
-1.063908,
-1.063908,
-1.063602
] | {
"partial_charges": [
1.348266,
1.348272,
0.962293,
0.962374,
0.962294,
0.962376,
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1.713459,
1.713457,
1.998308,
1.998189,
1.998308,
1.998189,
2.834487,
2.834603,
2.834603... |
{
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"build_date": "2025-03-20 14:40:11.679856+00:00",
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} | 4 | [
"Au",
"Co",
"O"
] | 3 | {
"Co": 1,
"Au": 1,
"O": 2
} | {
"Co": 1,
"Au": 1,
"O": 2
} | CoAuO2 | ABC2 | Au-Co-O | 53.331644 | 8.964037 | 13.332911 | {
"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,
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[
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2.7811878007,
0
],
[
-0.4294903492,
-0.0452487416,
6.5553779323
... | -20.301353 | [
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],
[
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[
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],
[
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]
] | [
53.55560203,
26.54912403,
11.80491721,
-21.75039639,
-24.05609725,
85.14845836
] | matpes-20240214_997161_18 | 0 | PBE | null | -3.83915 | [
2.372539147,
0.8990108387,
2.1569549589,
1.3304502035
] | [
7.771533,
10.580068,
6.901599,
6.7468
] | [
1.662436,
0.108927,
0.191897,
0.288933
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 329,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.61161,
0.315632,
-0.480859,
-0.446384
] | {
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1.020124,
0.284257,
-0.788541,
-0.51584
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"bond_order_sums": [
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0.11139,
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],
"dipoles": [
[
-0.004614,
-0.00358,
-0.035566
... |
{
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"build_date": "2025-03-20 14:40:47.953108+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 | 69.659773 | 6.663336 | 17.414943 | {
"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
],
[
0.9160811249,
-2.2399690512,
2.3913902961
... | -29.142636 | [
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[
0.23399613,
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[
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[
0.29367115,
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]
] | [
-52.21433762,
70.68356027,
-58.48233349,
12.3266179,
-23.75379257,
98.3955112
] | matpes-20240214_1206646_3 | 0 | PBE | null | -3.639705 | [
0.7102799875,
1.1176233076,
1.8475846242,
0.8697442265
] | [
13.063342,
13.16889,
10.528493,
14.239276
] | [
3.289279,
2.565074,
-1.426678,
-0.061583
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 106,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.066043,
-0.088148,
0.260249,
-0.106058
] | {
"partial_charges": [
-0.254319,
-0.328687,
0.413539,
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"bond_order_sums": [
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],
"dipoles": [
[
0.062476,
-0.096626,
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... |
{
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"build_date": "2025-03-20 14:42:31.772974+00:00",
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} | 30 | [
"Ba",
"Cu",
"P"
] | 3 | {
"Ba": 2,
"Cu": 20,
"P": 8
} | {
"Ba": 1,
"Cu": 10,
"P": 4
} | Ba(Cu5P2)2 | AB4C10 | Ba-Cu-P | 433.092334 | 6.876019 | 14.436411 | {
"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",
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0
],
[
-1.944378,
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0
],
[
0,
0.424572,
9.538324
]
],
"pbc"... | -131.738392 | [
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0,
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-0.01126515
],
[
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],
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[
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[
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0.06703706,
-0... | [
5.72509743,
5.5635636,
10.45235607,
2.08108229,
0,
0
] | mp-618788 | 0 | PBE | -0.241343 | -3.639071 | [
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0.0231206726,
0.0683612917,
0.0143050244,
0.0269072786,
0.0613339906,
0.0143050244,
0... | [
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16.78322,
16.813712,
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0,
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0
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"md_ensemble": null,
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} | [
0.355647,
0.355647,
0.304869,
0.289979,
0.194609,
0.289978,
0.234706,
0.235463,
0.194603,
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0.289345,
0.29139,
0.328412,
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0.312075,
0.291386,
0.328411,
-0.785151,
-0.77308,
-0.791897,
-0.77308,
-0.... | {
"partial_charges": [
1.140141,
1.140141,
0.232759,
0.225158,
-0.006064,
0.225155,
0.168987,
0.142199,
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0.282921,
0.178085,
0.241873,
0.232717,
0.232756,
0.142188,
0.168973,
0.186778,
0.178083,
0.282917,
0.18678,
0.241865,
... |
{
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"build_date": "2025-03-20 14:41:21.868911+00:00",
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} | 4 | [
"As",
"Cu",
"Se"
] | 3 | {
"Cu": 1,
"As": 1,
"Se": 2
} | {
"Cu": 1,
"As": 1,
"Se": 2
} | CuAsSe2 | ABC2 | As-Cu-Se | 165.915131 | 2.966355 | 41.478783 | {
"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,
0
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[
1.0574981484,
4.9367876052,
0
],
[
-0.5729119808,
1.3834371457,
8.1748389994
... | -14.876695 | [
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-0.45415396
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[
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],
[
0.47730034,
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] | [
4.70805385,
7.58572025,
12.53252579,
-6.69282887,
-9.98792113,
-22.34592293
] | matpes-20240214_1225674_2 | 0.4151 | PBE | null | -2.842739 | [
0.6664348749,
1.6527926842,
1.0630818712,
0.7098624442
] | [
16.606513,
4.6024,
6.390769,
6.400318
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0.000382,
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0.000421,
0.00032
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"md_step": 138,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.369264,
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0.182381,
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[
-0.012909,
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... |
{
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"build_date": "2025-03-20 14:41:38.515725+00:00",
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} | 4 | [
"Au",
"Pt",
"Y"
] | 3 | {
"Y": 2,
"Pt": 1,
"Au": 1
} | {
"Y": 2,
"Pt": 1,
"Au": 1
} | Y2PtAu | ABC2 | Au-Pt-Y | 1,096.307877 | 0.86315 | 274.076969 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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} | 11 | [
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} | Rb2BrCl6F | ABC2D6 | Br-Cl-F-Rb | 256.344205 | 3.125887 | 25.63442 | {
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} | 6 | [
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0.06755133
],
[
-0.02876709,
0.6790553,
-0.85122136
],
[
-0.90633159,
1.77163991,
1.10453581
]
] | [
1.20745841,
-29.88252693,
53.29969084,
-39.64418248,
-17.80749376,
-10.07873275
] | matpes-20240214_1008528_34 | 0 | PBE | null | -3.984738 | [
1.0871070665,
1.611743411,
1.0892756537,
2.275993031
] | [
2.963499,
2.882154,
4.874824,
5.279523
] | [
0.000274,
0.000157,
0.00029,
0.00026
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 438,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.257585,
-0.181416,
0.239138,
0.199863
] | {
"partial_charges": [
-0.176386,
-0.105944,
0.095085,
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],
"bond_order_sums": [
3.724838,
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3.211298,
4.232867
],
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0.000151,
0.000341,
0.000226
],
"dipoles": [
[
0.026758,
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0.017236
... |
{
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"run_id": null,
"batch_id": null,
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"build_date": "2025-03-20 14:40:30.207788+00:00",
"license": null
} | 5 | [
"Cs",
"Fe",
"Sb"
] | 3 | {
"Cs": 1,
"Fe": 2,
"Sb": 2
} | {
"Cs": 1,
"Fe": 2,
"Sb": 2
} | Cs(FeSb)2 | AB2C2 | Cs-Fe-Sb | 165.262707 | 4.904523 | 33.052541 | {
"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
],
[
-3.8419454113,
2.3470262398,
2.6503104873
... | -23.888475 | [
[
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-0.0654506
],
[
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0.48738022,
-0.44266289
],
[
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[
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0.19401459,
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],
[
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0.4900292
]
] | [
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-11.84214768,
20.87401145,
-29.72593352,
36.14491155,
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] | matpes-20240214_12119_41 | 0 | PBE | null | -2.856373 | [
0.1775664418,
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0.6490333036,
0.8400489312,
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] | [
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0.014857,
2.509587,
2.520725,
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.45381,
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-0.317801,
-0.305498
] | {
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"dipoles": [
[
0... |
{
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"build_date": "2025-03-20 14:41:07.575942+00:00",
"license": null
} | 6 | [
"Fe",
"Mn",
"Y"
] | 3 | {
"Y": 2,
"Mn": 2,
"Fe": 2
} | {
"Y": 1,
"Mn": 1,
"Fe": 1
} | YMnFe | ABC | Fe-Mn-Y | 111.34155 | 5.956289 | 18.556925 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"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,
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],
[
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0
],
[
1.2460368038,
2.5729719988,
2.0966688986
... | -45.62965 | [
[
-0.22056487,
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],
[
0.20949436,
-0.38753176,
0.28635884
],
[
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[
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],
[
-0.08140519,
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-0.34145106
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[
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-0.566... | [
-4.92406776,
3.46992469,
21.14139999,
-10.8981201,
36.86611826,
21.15962032
] | matpes-20240214_1215943_50 | 0 | PBE | null | -4.035423 | [
0.4978366376,
0.5254237691,
0.7212050852,
0.74208079,
0.7100896626,
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] | [
10.059025,
10.054342,
13.070132,
13.064218,
14.873661,
14.878622
] | [
0.09167,
0.067949,
1.777538,
1.789122,
0.245814,
-0.00885
] | {
"original_mp_id": "mp-1215943",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 278,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.155177,
0.156883,
-0.096465,
-0.095872,
-0.059887,
-0.059837
] | {
"partial_charges": [
0.420683,
0.420061,
-0.018474,
-0.015223,
-0.402187,
-0.404859
],
"bond_order_sums": [
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3.076484,
4.242003,
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4.4607,
4.456537
],
"spin_moments": [
0.065465,
0.038543,
1.779572,
1.784638,
0.278038,
... |
{
"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 14:41:35.373423+00:00",
"license": null
} | 20 | [
"Na",
"O",
"Ru"
] | 3 | {
"Na": 4,
"Ru": 2,
"O": 14
} | {
"Na": 2,
"Ru": 1,
"O": 7
} | Na2RuO7 | AB2C7 | Na-O-Ru | 327.638423 | 2.62579 | 16.381921 | {
"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
],
[
-0.8350820252,
6.6973795492,
0
],
[
-0.7007895675,
-0.5437859448,
7.9066214352
... | -105.925038 | [
[
-0.33967577,
0.01519314,
0.19942672
],
[
-0.09347684,
-0.01441904,
-0.14822491
],
[
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0.0559228,
-0.25603602
],
[
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0.02424777,
-0.27838631
],
[
1.1453787,
-3.46726806,
0.67951577
],
[
0.18962499,
-1.9242... | [
32.95208186,
13.22628968,
56.1247372,
-11.2754522,
-4.74081036,
-8.9889956
] | matpes-20240214_1232402_2 | 0.015 | PBE | null | -3.998816 | [
0.3941845721,
0.1758307489,
0.3697831351,
0.2809703445,
3.7142404133,
2.1194692847,
2.349037995,
0.6858578511,
1.9478372692,
1.2273828151,
3.1777257654,
2.4615891736,
3.8986051398,
1.3850845232,
1.5094809366,
1.2957185978,
2.5727981879,
0.8315830615,
1.5632939577,
1.4809453671
... | [
6.087865,
6.097353,
6.103779,
6.108341,
12.05067,
12.097048,
6.786598,
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6.399634,
6.317965,
6.420874,
6.250271,
6.329959,
6.180519,
6.254288,
6.883783,
6.853643,
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0.498276,
0.27447,
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0.02517,
-0.181382,
0.016261,
-0.701644,
0.559885,
-0.749811,
-0.142271,
0.094359,
0.082001,
-0.019153
] | {
"original_mp_id": "mp-1232402",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.576208,
0.618262,
0.619147,
1.254078,
1.228391,
-0.525814,
-0.454162,
-0.608622,
-0.258952,
-0.235166,
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-0.252261,
-0.122188,
-0.205977,
-0.087119,
-0.168071,
-0.586244,
-0.628539,
-0.555843
] | {
"partial_charges": [
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0.860885,
0.888534,
0.875323,
1.67966,
1.640926,
-0.730513,
-0.668977,
-0.813488,
-0.304952,
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-0.316945,
-0.378114,
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-0.31928,
-0.165079,
-0.154891,
-0.831802,
-0.816296,
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],
... |
{
"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 14:40:43.731949+00:00",
"license": null
} | 3 | [
"As",
"Fe",
"In"
] | 3 | {
"In": 1,
"Fe": 1,
"As": 1
} | {
"In": 1,
"Fe": 1,
"As": 1
} | InFeAs | ABC | As-Fe-In | 53.305595 | 7.650282 | 17.768532 | {
"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": [
[
15.2664379975,
0,
0
],
[
5.3603477433,
8.5862333797,
0
],
[
4.1338158369,
4.4249585935,
0.4066608723
... | -15.125112 | [
[
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-0.24913311,
0.27115196
],
[
0.18180562,
-0.74165688,
0.04275412
],
[
-0.01121757,
0.99078999,
-0.31390607
]
] | [
65.32975989,
5.14194528,
56.47509408,
-6.95583117,
-50.55809331,
6.85864419
] | matpes-20240214_631472_69 | 0 | PBE | null | -3.307063 | [
0.4058213623,
0.7648111701,
1.0393881176
] | [
12.562451,
14.032066,
5.405483
] | [
-0.050492,
0.978342,
-0.034982
] | {
"original_mp_id": "mp-631472",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 568,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.017328,
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-0.246342
] | {
"partial_charges": [
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-0.198601,
-0.020267
],
"bond_order_sums": [
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],
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],
"dipoles": [
[
0.010635,
0.076756,
-0.036923
],
[
-0.004439,
-0.01... |
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