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{
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{
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{
"id": "mp-1021284",
"created_at": "2022-09-04T14:47:40.939620Z",
"structure_string": "Li2 Mg12 Nb2\n1.0\n4.980736 0.000000 0.000000\n0.000000 6.220152 0.000000\n0.000000 0.000000 10.844272\nLi Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.328757 Li\n0.000000 0.000000 0.828757 Li\n0.000000 0.261708 0.087812 Mg\n0.000000 0.738292 0.087812 Mg\n0.000000 0.000000 0.333244 Mg\n0.500000 0.744646 0.416333 Mg\n0.500000 0.255354 0.416333 Mg\n0.500000 0.000000 0.165076 Mg\n0.000000 0.761708 0.587812 Mg\n0.000000 0.238292 0.587812 Mg\n0.000000 0.500000 0.833244 Mg\n0.500000 0.244646 0.916333 Mg\n0.500000 0.755354 0.916333 Mg\n0.500000 0.500000 0.665076 Mg\n0.500000 0.500000 0.164634 Nb\n0.500000 0.000000 0.664634 Nb\n",
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{
"id": "mp-1215018",
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"structure_string": "Au6 I16 N6\n1.0\n6.455317 4.474965 -1.930938\n6.455317 -4.474965 -1.930938\n2.714318 0.000000 -20.236515\nAu I N\n6 16 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.393859 0.389212 0.801302 Au\n0.606141 0.610788 0.198698 Au\n0.610788 0.606141 0.698698 Au\n0.389212 0.393859 0.301302 Au\n0.667168 0.271672 0.863094 I\n0.332832 0.728328 0.136906 I\n0.728328 0.332832 0.636906 I\n0.271672 0.667168 0.363094 I\n0.468492 0.875517 0.766382 I\n0.531508 0.124483 0.233618 I\n0.124483 0.531508 0.733618 I\n0.875517 0.468492 0.266382 I\n0.149240 0.288408 0.935820 I\n0.850760 0.711592 0.064180 I\n0.711592 0.850760 0.564180 I\n0.288408 0.149240 0.435820 I\n0.248857 0.840141 0.580498 I\n0.751143 0.159859 0.419502 I\n0.159859 0.751143 0.919502 I\n0.840141 0.248857 0.080498 I\n0.336224 0.309289 0.590041 N\n0.663776 0.690711 0.409959 N\n0.690711 0.663776 0.909959 N\n0.309289 0.336224 0.090041 N\n0.005449 0.994551 0.750000 N\n0.994551 0.005449 0.250000 N\n",
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{
"id": "mp-778996",
"created_at": "2022-09-04T14:47:40.973186Z",
"structure_string": "Li8 Co4 Ni6 O20\n1.0\n2.868583 0.000000 0.000000\n0.000000 5.808071 0.000000\n0.000000 2.592701 20.497168\nLi Co Ni O\n8 4 6 20\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.112840 0.306479 Li\n0.500000 0.901516 0.202579 Li\n0.000000 0.700448 0.100617 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.299552 0.899383 Li\n0.500000 0.098484 0.797421 Li\n0.000000 0.887160 0.693521 Li\n0.500000 0.198727 0.598122 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.801273 0.401878 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.598520 0.302211 Ni\n0.500000 0.402917 0.200212 Ni\n0.000000 0.199565 0.100514 Ni\n0.000000 0.800435 0.899486 Ni\n0.500000 0.597083 0.799788 Ni\n0.000000 0.401480 0.697789 Ni\n0.500000 0.165268 0.691129 O\n0.000000 0.983952 0.593894 O\n0.000000 0.410524 0.598727 O\n0.500000 0.219243 0.506730 O\n0.500000 0.780757 0.493270 O\n0.000000 0.016048 0.406106 O\n0.000000 0.589476 0.401273 O\n0.500000 0.371423 0.291008 O\n0.500000 0.834732 0.308871 O\n0.000000 0.168231 0.200797 O\n0.000000 0.636883 0.199991 O\n0.500000 0.969878 0.093026 O\n0.500000 0.431777 0.106732 O\n0.000000 0.227019 0.999828 O\n0.000000 0.772981 0.000172 O\n0.500000 0.030122 0.906974 O\n0.500000 0.568223 0.893268 O\n0.000000 0.363117 0.800009 O\n0.000000 0.831769 0.799203 O\n0.500000 0.628577 0.708992 O\n",
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{
"id": "mp-1016266",
"created_at": "2022-09-04T14:47:41.022379Z",
"structure_string": "Sr2 Mg12 Mo2\n1.0\n5.155116 0.000000 0.000000\n0.000000 6.573943 0.000000\n0.000000 0.000000 11.349628\nSr Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.671144 Sr\n0.000000 0.000000 0.171144 Sr\n0.000000 0.267934 0.914808 Mg\n0.000000 0.732066 0.914808 Mg\n0.000000 0.500000 0.164800 Mg\n0.500000 0.265744 0.076199 Mg\n0.500000 0.734256 0.076199 Mg\n0.500000 0.500000 0.334909 Mg\n0.000000 0.767934 0.414808 Mg\n0.000000 0.232066 0.414808 Mg\n0.000000 0.000000 0.664800 Mg\n0.500000 0.765744 0.576199 Mg\n0.500000 0.234256 0.576199 Mg\n0.500000 0.000000 0.834909 Mg\n0.500000 0.500000 0.847133 Mo\n0.500000 0.000000 0.347133 Mo\n",
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{
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{
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -45.40493039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.346000Z",
"spacegroup": 2
},
{
"id": "mp-1220367",
"created_at": "2022-09-04T14:47:41.337484Z",
"structure_string": "Nb1 W1 Se4\n1.0\n1.698187 -2.941346 0.000000\n1.698187 2.941346 0.000000\n0.000000 0.000000 13.460515\nNb W Se\n1 1 4\ndirect\n0.333333 0.666667 0.500000 Nb\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.627641 Se\n0.333333 0.666667 0.877151 Se\n0.333333 0.666667 0.122849 Se\n0.000000 0.000000 0.372359 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nb",
"W",
"Se"
],
"chemical_system": "Nb-Se-W",
"density": 7.317748241149211,
"density_atomic": 0.044619834127479045,
"volume": 134.4693479329837,
"volume_molar": 13.496555685964049,
"formula_full": "Nb1 W1 Se4",
"formula_reduced": "NbWSe4",
"formula_anonymous": "ABC4",
"energy": -43.02932705,
"energy_per_atom": -7.171554508333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.14132705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0424377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.235000Z",
"spacegroup": 187
}
]
}