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 14:41:48.331900+00:00",
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} | 26 | [
"Cr",
"Li",
"O",
"Si"
] | 4 | {
"Li": 2,
"Cr": 1,
"Si": 7,
"O": 16
} | {
"Li": 2,
"Cr": 1,
"Si": 7,
"O": 16
} | Li2CrSi7O16 | AB2C7D16 | Cr-Li-O-Si | 338.265016 | 2.545149 | 13.010193 | {
"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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0
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[
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0
],
[
-1.854643,
-4.089319,
6.248137
]
],
"pbc"... | -22.232865 | [
[
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],
[
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[
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[
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[
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[
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41.23... | [
644.74029311,
684.31928561,
2021.3494268,
146.70130938,
394.22026904,
-460.20982268
] | mp-1369597 | 0 | PBE | 4.163218 | 0.551515 | [
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26.5687846133,
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22.8190085226,
2.2810320404,
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... | [
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1.445031,
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6.638699,
6.879262,
6.535364,
7.321344,
6.649379,
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-0.003547,
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-0.000114,
0.000061,
0.000412,
0.000097,
0.000031... | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.447109,
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1.363594,
0.409602,
0.376817,
0.539655,
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-0.298624,
-0.136628,
-0.232537,
-0.445008,
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-0.141078,
... | {
"partial_charges": [
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-0.3... |
{
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"build_date": "2025-03-20 14:41:19.400264+00:00",
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} | 5 | [
"Ni",
"O"
] | 2 | {
"Ni": 4,
"O": 1
} | {
"Ni": 4,
"O": 1
} | Ni4O | AB4 | Ni-O | 57.801415 | 7.204294 | 11.560283 | {
"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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0,
0
],
[
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0
],
[
0.0713911576,
0.2945393984,
9.5113774554
... | -24.404594 | [
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],
[
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],
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[
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],
[
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] | [
-12.7403968,
38.06111864,
-63.43563334,
23.4732751,
16.79112803,
34.99755269
] | matpes-20240214_1094082_10 | 0 | PBE | null | -4.344238 | [
1.609543883,
0.5193024329,
3.6563201651,
1.5587245354,
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] | [
15.990456,
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] | [
0.662923,
0.632133,
0.814899,
0.816635,
1.15037
] | {
"original_mp_id": "mp-1094082",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 146,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.109673,
0.116364,
-0.21724
] | {
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-0.052412,
0.186373,
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-0.235333
],
"bond_order_sums": [
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],
"spin_moments": [
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],
"dipoles": [
[
0.... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:55.681752+00:00",
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} | 4 | [
"Fe",
"Pb",
"W"
] | 3 | {
"Fe": 1,
"Pb": 1,
"W": 2
} | {
"Fe": 1,
"Pb": 1,
"W": 2
} | FePbW2 | ABC2 | Fe-Pb-W | 80.494213 | 13.011414 | 20.123553 | {
"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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0,
0
],
[
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0
],
[
-2.3701569333,
2.5141901177,
2.4860911534
... | -34.015344 | [
[
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0.155369
],
[
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],
[
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],
[
-0.13770465,
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]
] | [
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-35.53911229,
-11.65444284,
23.36345496,
-34.47614854,
2.96308909
] | matpes-20240214_631895_9 | 0 | PBE | null | -5.234197 | [
0.6821104411,
0.2681075153,
1.0681478949,
0.4820697175
] | [
14.278689,
14.105949,
13.772613,
13.842748
] | [
1.56777,
-0.012717,
-0.068129,
0.025904
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 13,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.178271,
-0.189699,
0.183734,
0.184235
] | {
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0.090095,
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"bond_order_sums": [
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],
"dipoles": [
[
-0.031381,
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-0.003379
... |
{
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"build_date": "2025-03-20 14:41:06.416538+00:00",
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} | 4 | [
"Ni",
"Sn",
"U"
] | 3 | {
"U": 1,
"Ni": 2,
"Sn": 1
} | {
"U": 1,
"Ni": 2,
"Sn": 1
} | UNi2Sn | ABC2 | Ni-Sn-U | 67.249287 | 11.707251 | 16.812322 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"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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],
[
3.227646,
0,
3.227646
],
[
3.227646,
3.227646,
0
]
],
"pbc": [... | -26.844397 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
6.37882809,
6.37882809,
6.37882809,
0,
0,
0
] | mp-672374 | 0 | PBE | -0.227273 | -5.238051 | [
0,
0,
0,
0
] | [
12.869811,
16.560164,
16.560164,
14.009861
] | [
0.001117,
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-0.00006,
0.000022
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"md_ensemble": null,
"md_temperature": null,
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} | [
0.473334,
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-0.017886,
-0.437562
] | {
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"bond_order_sums": [
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],
"dipoles": [
[
0,
0,
0
],
[
0,... |
{
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"build_date": "2025-03-20 14:40:31.954801+00:00",
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} | 4 | [
"Fe",
"Se"
] | 2 | {
"Fe": 2,
"Se": 2
} | {
"Fe": 1,
"Se": 1
} | FeSe | AB | Fe-Se | 71.945721 | 6.222718 | 17.98643 | {
"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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-0.612993469,
6.7711138634
... | -23.74987 | [
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],
[
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[
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-1.15681202
],
[
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] | [
83.47409323,
66.90569784,
107.32115032,
-16.65682374,
-17.18805041,
-8.84989436
] | matpes-20240214_1066497_16 | 0 | PBE | null | -3.892821 | [
1.0308077244,
0.7356981088,
1.1651846009,
1.1853657171
] | [
13.588641,
13.590681,
6.410368,
6.410309
] | [
2.014904,
2.008935,
-0.017319,
-0.015731
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 360,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.194622,
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-0.195903,
-0.190788
] | {
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0.055735,
-0.054139,
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"bond_order_sums": [
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-0.005004,
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],
"dipoles": [
[
-0.053355,
0.070566,
0.086867... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:32.960883+00:00",
"license": null
} | 3 | [
"Co",
"Nb",
"Sn"
] | 3 | {
"Nb": 1,
"Co": 1,
"Sn": 1
} | {
"Nb": 1,
"Co": 1,
"Sn": 1
} | NbCoSn | ABC | Co-Nb-Sn | 118.552115 | 3.789541 | 39.517372 | {
"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
],
[
4.2495589129,
-1.4437374052,
3.7889940528
... | -16.172999 | [
[
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],
[
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-0.42137869,
-0.27226809
],
[
-0.53346936,
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]
] | [
-67.76538452,
-57.72886655,
-72.77714788,
-9.78979587,
-16.8204034,
15.58886136
] | matpes-20240214_1094088_69 | 0 | PBE | null | -3.764133 | [
0.4383122033,
0.5300009589,
0.6173058409
] | [
10.338853,
9.572477,
14.08867
] | [
1.547845,
-0.249447,
-0.000975
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 47,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.319997,
-0.103284,
-0.216712
] | {
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],
"dipoles": [
[
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-0.003895
],
[
-0.165841,
-0.022... |
{
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"build_date": "2025-03-20 14:40:26.596104+00:00",
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} | 2 | [
"I",
"Rb"
] | 2 | {
"Rb": 1,
"I": 1
} | {
"Rb": 1,
"I": 1
} | RbI | AB | I-Rb | 146.529481 | 2.4067 | 73.264741 | {
"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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4.4532004683,
0
],
[
-1.641552724,
1.6825074127,
6.1714782633
... | -4.890946 | [
[
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0.00594149,
-0.0793189
],
[
-0.00102933,
-0.00594149,
0.0793189
]
] | [
-2.09761354,
-0.95237356,
-37.16019134,
-0.63764409,
-0.05431052,
-1.1419806
] | matpes-20240214_23302_9 | 2.1716 | PBE | null | -2.27021 | [
0.0795477763,
0.0795477763
] | [
8.129944,
7.870056
] | [
0.000061,
0.00026
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 570,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.419422,
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] | {
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],
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-0.002983
],
[
-0.021332,
-0.002249,
-0.041403
]
],
"rsquared_m... |
{
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} | 4 | [
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"Ge",
"Ni"
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"Cu": 1,
"Ni": 2,
"Ge": 1
} | {
"Cu": 1,
"Ni": 2,
"Ge": 1
} | CuNi2Ge | ABC2 | Cu-Ge-Ni | 198.882831 | 2.117164 | 49.720708 | {
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[
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20.76330284,
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{
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} | 10 | [
"Cl",
"Cu",
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"Cu": 2,
"Cl": 4,
"O": 4
} | {
"Cu": 1,
"Cl": 2,
"O": 2
} | Cu(ClO)2 | AB2C2 | Cl-Cu-O | 199.293572 | 2.773778 | 19.929357 | {
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0.18037981,
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6.391287,
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1.0982,
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} | [
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1.402788,
1.402814,
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1.375... |
{
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} | 2 | [
"Au",
"Fe"
] | 2 | {
"Fe": 1,
"Au": 1
} | {
"Fe": 1,
"Au": 1
} | FeAu | AB | Au-Fe | 33.978647 | 12.354921 | 16.989324 | {
"crystal_system": "Triclinic",
"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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... | -10.512488 | [
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[
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69.90916952,
123.32767833,
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} | [
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{
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} | 3 | [
"Fe",
"Li",
"P"
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"Fe": 1,
"P": 1
} | {
"Li": 1,
"Fe": 1,
"P": 1
} | LiFeP | ABC | Fe-Li-P | 37.761623 | 4.123015 | 12.587208 | {
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"symbol": "P1",
"number": 1,
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} | {
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145.86765263,
65.32162149,
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[
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0.0694... |
{
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} | 144 | [
"N",
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"Sr"
] | 3 | {
"Sr": 48,
"Sb": 24,
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} | {
"Sr": 2,
"Sb": 1,
"N": 3
} | Sr2SbN3 | AB2C3 | N-Sb-Sr | 2,607.5552 | 5.181462 | 18.108022 | {
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"symbol": "Cmce",
"number": 64,
"point_group": "2/m",
"symprec": 0.1,
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} | {
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[
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],
"p... | -833.753818 | [
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... | [
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-1.21412263,
0.01042513,
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] | matpes-20240214_1246679_0 | 1.2495 | PBE | null | -3.979401 | [
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0.0022148922,
0.0022148922,
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0.0020881936... | [
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8.524305,
8.524306,
8.524305,
8.524306,
8.537645,
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8.53... | [
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0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000004,
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0.00... | {
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0.862865,
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{
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} | 3 | [
"As",
"Rh"
] | 2 | {
"As": 1,
"Rh": 2
} | {
"As": 1,
"Rh": 2
} | AsRh2 | AB2 | As-Rh | 46.237105 | 10.082107 | 15.412368 | {
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"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
1e-8,
1e-8,
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... | -20.539601 | [
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] | [
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43.96226999,
43.96226631,
0.00001361,
0.0000192,
0.00000461
] | mp-2302 | 0 | PBE | -0.453452 | -5.319305 | [
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0,
0
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4.719524,
15.140421,
15.140056
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0.000001,
0.000001
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} | [
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[
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[
0,
... |
{
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} | 4 | [
"Mn",
"Pt",
"Zn"
] | 3 | {
"Mn": 1,
"Zn": 1,
"Pt": 2
} | {
"Mn": 1,
"Zn": 1,
"Pt": 2
} | MnZnPt2 | ABC2 | Mn-Pt-Zn | 79.112255 | 10.715536 | 19.778064 | {
"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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[
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1.698691504,
5.2546229622
... | -20.740364 | [
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1.49156725
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[
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1.06341378
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[
-1.0084015,
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] | [
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-17.28376323,
21.02757061,
-86.02108194,
74.0618862,
-3.02778177
] | matpes-20240214_1186015_2 | 0 | PBE | null | -3.644641 | [
2.2667004422,
0.3656760073,
1.2255232259,
2.7432399893
] | [
12.195525,
11.591151,
10.632749,
10.580575
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3.982057,
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0.233084,
0.203117
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
"dipoles": [
[
0.049736,
-0.00522,
-0.03855
... |
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