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{
"id": "mp-1212549",
"created_at": "2022-09-04T14:43:20.924382Z",
"structure_string": "Na4 V16 Bi52 O120\n1.0\n9.437855 5.845452 -3.585776\n-9.437855 5.845452 3.585776\n9.387889 -5.845452 24.622638\nNa V Bi O\n4 16 52 120\ndirect\n0.802346 0.100484 0.184904 Na\n0.915579 0.617442 0.815096 Na\n0.397454 0.604723 0.313745 Na\n0.290979 0.083709 0.686255 Na\n0.351700 0.624320 0.553239 V\n0.071081 0.798461 0.446761 V\n0.138231 0.922803 0.055441 V\n0.867362 0.082790 0.944559 V\n0.416689 0.924576 0.309547 V\n0.615029 0.107142 0.690453 V\n0.732889 0.600159 0.311621 V\n0.288538 0.421267 0.688379 V\n0.760057 0.123493 0.442788 V\n0.680705 0.317269 0.557212 V\n0.822110 0.819139 0.188042 V\n0.631096 0.634068 0.811958 V\n0.460662 0.603084 0.063182 V\n0.539902 0.397481 0.936818 V\n0.475610 0.120137 0.183720 V\n0.936417 0.291889 0.816280 V\n0.389979 0.121770 0.429053 Bi\n0.692716 0.960925 0.570947 Bi\n0.819842 0.248726 0.074434 Bi\n0.174292 0.745408 0.925566 Bi\n0.244702 0.923482 0.805407 Bi\n0.118076 0.439295 0.194593 Bi\n0.482236 0.251519 0.060054 Bi\n0.191465 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0.939321 Bi\n0.088899 0.470585 0.433434 Bi\n0.037151 0.655466 0.566566 Bi\n0.748328 0.251206 0.307658 Bi\n0.943549 0.440670 0.692342 Bi\n0.395081 0.786202 0.430341 Bi\n0.355861 0.964740 0.569659 Bi\n0.122251 0.770256 0.185315 Bi\n0.584941 0.936936 0.814685 Bi\n0.140602 0.275372 0.063961 Bi\n0.211411 0.076640 0.936039 Bi\n0.439651 0.776730 0.192783 Bi\n0.583947 0.246868 0.807217 Bi\n0.502764 0.684023 0.417167 O\n0.266856 0.085597 0.582833 O\n0.627382 0.227982 0.227618 O\n0.000364 0.399763 0.772382 O\n0.192549 0.532572 0.568676 O\n0.963895 0.623872 0.431324 O\n0.344107 0.063409 0.215986 O\n0.847423 0.128121 0.784014 O\n0.477535 0.081868 0.647449 O\n0.434419 0.830086 0.352551 O\n0.024571 0.582099 0.218551 O\n0.363548 0.806020 0.781449 O\n0.580519 0.721452 0.033662 O\n0.687789 0.546857 0.966338 O\n0.535709 0.082894 0.847708 O\n0.235186 0.688001 0.152292 O\n0.379776 0.043017 0.336840 O\n0.706177 0.042936 0.663160 O\n0.566385 0.998063 0.286558 O\n0.711505 0.279827 0.713442 O\n0.300257 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O\n0.258672 0.362721 0.745532 O\n0.768892 0.660019 0.155522 O\n0.504497 0.613370 0.844478 O\n0.977492 0.784335 0.024783 O\n0.759552 0.952709 0.975217 O\n0.705369 0.470893 0.346849 O\n0.124044 0.358520 0.653151 O\n0.705718 0.825371 0.223482 O\n0.601889 0.482237 0.776518 O\n0.051924 0.229939 0.218720 O\n0.011220 0.833204 0.781280 O\n0.966031 0.017242 0.331177 O\n0.686065 0.634854 0.668823 O\n0.463432 0.222865 0.142654 O\n0.080211 0.320777 0.857346 O\n0.512927 0.200763 0.527674 O\n0.673089 0.985253 0.472326 O\n0.058928 0.411052 0.087943 O\n0.323109 0.970985 0.912057 O\n0.669734 0.590845 0.452048 O\n0.138797 0.217686 0.547952 O\n0.262408 0.926098 0.023331 O\n0.902767 0.239077 0.976669 O\n0.318910 0.652894 0.491759 O\n0.161136 0.827151 0.508241 O\n0.194606 0.136884 0.279134 O\n0.857749 0.915472 0.720866 O\n0.870590 0.404952 0.267792 O\n0.137160 0.602798 0.732208 O\n0.691879 0.386407 0.089469 O\n0.296938 0.602410 0.910531 O\n0.449031 0.778047 0.593896 O\n0.184151 0.855135 0.406104 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-V",
"density": 7.310878542521288,
"density_atomic": 0.061729610559927914,
"volume": 3110.338754099281,
"volume_molar": 9.755675931494217,
"formula_full": "Na4 V16 Bi52 O120",
"formula_reduced": "NaV4Bi13O30",
"formula_anonymous": "AB4C13D30",
"energy": -1316.7689927600002,
"energy_per_atom": -6.858171837291668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1207.12899276,
"band_gap": 2.8136,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.511000Z",
"spacegroup": 5
},
{
"id": "mp-1196206",
"created_at": "2022-09-04T14:46:52.431321Z",
"structure_string": "C216 Cl24\n1.0\n11.109874 0.010067 3.179309\n3.957114 13.521420 4.767551\n0.035594 -0.032701 20.706148\nC Cl\n216 24\ndirect\n0.582169 0.824246 0.217178 C\n0.417831 0.175754 0.782822 C\n0.607276 0.733894 0.270565 C\n0.392724 0.266106 0.729435 C\n0.552157 0.733986 0.341990 C\n0.447843 0.266014 0.658010 C\n0.495576 0.826294 0.358936 C\n0.504424 0.173706 0.641064 C\n0.472325 0.916254 0.306121 C\n0.527675 0.083746 0.693879 C\n0.503431 0.914829 0.235386 C\n0.496569 0.085171 0.764614 C\n0.421818 0.987375 0.190203 C\n0.578182 0.012625 0.809797 C\n0.418047 0.970866 0.126308 C\n0.581953 0.029134 0.873692 C\n0.516017 0.891984 0.102017 C\n0.483983 0.108016 0.897983 C\n0.599271 0.820119 0.146478 C\n0.400729 0.179881 0.853522 C\n0.664658 0.728561 0.129358 C\n0.335342 0.271439 0.870642 C\n0.691542 0.639122 0.182125 C\n0.308458 0.360878 0.817875 C\n0.651259 0.640000 0.252977 C\n0.348741 0.360000 0.747023 C\n0.613619 0.555957 0.300260 C\n0.386381 0.444043 0.699740 C\n0.532490 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C\n0.817534 0.896022 0.250295 C\n0.182466 0.103978 0.749705 C\n0.878054 0.844108 0.198238 C\n0.121946 0.155892 0.801762 C\n0.910409 0.737453 0.219843 C\n0.089591 0.262547 0.780157 C\n0.982439 0.684384 0.167629 C\n0.017561 0.315616 0.832371 C\n0.025728 0.580146 0.190154 C\n0.974272 0.419854 0.809846 C\n0.137575 0.524169 0.153015 C\n0.862425 0.475831 0.846985 C\n0.200401 0.571827 0.093307 C\n0.799599 0.428173 0.906693 C\n0.020973 0.531015 0.262136 C\n0.979027 0.468985 0.737864 C\n0.970680 0.583998 0.313925 C\n0.029320 0.416002 0.686075 C\n0.903188 0.687043 0.293081 C\n0.096812 0.312957 0.706920 C\n0.861410 0.742970 0.344826 C\n0.138590 0.257030 0.655174 C\n0.341914 0.006754 0.465997 Cl\n0.658086 0.993246 0.534003 Cl\n0.821385 0.546590 0.022523 Cl\n0.178615 0.453410 0.977477 Cl\n0.183081 0.597756 0.605914 Cl\n0.816919 0.402244 0.394086 Cl\n0.234789 0.790976 0.587793 Cl\n0.765211 0.209024 0.412207 Cl\n0.124597 0.194873 0.357377 Cl\n0.875403 0.805127 0.642623 Cl\n0.045754 0.269220 0.217540 Cl\n0.954246 0.730780 0.782460 Cl\n0.036613 0.221867 0.056168 Cl\n0.963387 0.778133 0.943832 Cl\n0.364251 0.899588 0.893379 Cl\n0.635749 0.100412 0.106621 Cl\n0.603394 0.731568 0.906357 Cl\n0.396606 0.268432 0.093643 Cl\n0.726938 0.329878 0.136392 Cl\n0.273062 0.670122 0.863608 Cl\n0.603750 0.235545 0.278757 Cl\n0.396250 0.764455 0.721243 Cl\n0.389801 0.260787 0.445635 Cl\n0.610199 0.739213 0.554365 Cl\n",
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"elements": [
"C",
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],
"chemical_system": "C-Cl",
"density": 1.839818023957307,
"density_atomic": 0.07718353984927019,
"volume": 3109.471274169208,
"volume_molar": 7.802364042593135,
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"created_at": "2022-09-04T14:39:41.683481Z",
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"nsites": 192,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.740101222431278,
"density_atomic": 0.061986185341912234,
"volume": 3097.4643614692377,
"volume_molar": 9.715294991589202,
"formula_full": "V16 Bi56 O120",
"formula_reduced": "V2Bi7O15",
"formula_anonymous": "A2B7C15",
"energy": -1314.58832941,
"energy_per_atom": -6.846814215677083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1204.94832941,
"band_gap": 1.2288999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9891532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.801000Z",
"spacegroup": 15
}
]
}