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{
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"energy_uncorrected": -11.54482261,
"band_gap": 0.092,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5194534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.745000Z",
"spacegroup": 123
},
{
"id": "mp-1194687",
"created_at": "2022-09-04T14:41:32.754873Z",
"structure_string": "Bi52 Pt12 I28\n1.0\n9.320757 0.000000 0.000000\n-0.035629 16.211218 0.000000\n-4.647490 -5.444232 21.800668\nBi Pt I\n52 12 28\ndirect\n0.613963 0.026093 0.127132 Bi\n0.386037 0.973907 0.872868 Bi\n0.689446 0.078511 0.281298 Bi\n0.310554 0.921489 0.718702 Bi\n0.517279 0.250191 0.280079 Bi\n0.482721 0.749809 0.719921 Bi\n0.438487 0.197016 0.124817 Bi\n0.561513 0.802984 0.875183 Bi\n0.940983 0.136629 0.125296 Bi\n0.059017 0.863371 0.874704 Bi\n0.018262 0.188251 0.280521 Bi\n0.981738 0.811749 0.719479 Bi\n0.848188 0.359385 0.282377 Bi\n0.151812 0.640615 0.717623 Bi\n0.766906 0.309285 0.127354 Bi\n0.233094 0.690715 0.872646 Bi\n0.107485 0.306131 0.123799 Bi\n0.892515 0.693869 0.876201 Bi\n0.189254 0.359232 0.279862 Bi\n0.810746 0.640768 0.720138 Bi\n0.185505 0.580349 0.282600 Bi\n0.814495 0.419651 0.717400 Bi\n0.112122 0.526665 0.127674 Bi\n0.887878 0.473335 0.872326 Bi\n0.767157 0.526983 0.123999 Bi\n0.232843 0.473017 0.876001 Bi\n0.843375 0.578456 0.280228 Bi\n0.156625 0.421544 0.719772 Bi\n0.013972 0.750163 0.279774 Bi\n0.986028 0.249837 0.720226 Bi\n0.934879 0.697374 0.124967 Bi\n0.065121 0.302626 0.875033 Bi\n0.437528 0.637049 0.124491 Bi\n0.562472 0.362951 0.875509 Bi\n0.514162 0.687791 0.279748 Bi\n0.485838 0.312209 0.720252 Bi\n0.685988 0.859819 0.281024 Bi\n0.314012 0.140181 0.718976 Bi\n0.605950 0.806029 0.124226 Bi\n0.394050 0.193971 0.875774 Bi\n0.263791 0.810053 0.127535 Bi\n0.736209 0.189947 0.872465 Bi\n0.345369 0.860107 0.282214 Bi\n0.654631 0.139893 0.717786 Bi\n0.269027 0.027464 0.124129 Bi\n0.730973 0.972536 0.875871 Bi\n0.347601 0.080052 0.281014 Bi\n0.652399 0.919948 0.718986 Bi\n0.859359 0.120068 0.500140 Bi\n0.140641 0.879932 0.499860 Bi\n0.158080 0.377592 0.503302 Bi\n0.841920 0.622408 0.496698 Bi\n0.729877 0.193399 0.204569 Pt\n0.270123 0.806601 0.795431 Pt\n0.978572 0.443858 0.205058 Pt\n0.021428 0.556142 0.794942 Pt\n0.725472 0.693270 0.203953 Pt\n0.274528 0.306730 0.796047 Pt\n0.477872 0.943896 0.204852 Pt\n0.522128 0.056104 0.795148 Pt\n0.226212 0.694230 0.204494 Pt\n0.773788 0.305770 0.795506 Pt\n0.229536 0.193620 0.203757 Pt\n0.770464 0.806380 0.796243 Pt\n0.480188 0.444791 0.208586 I\n0.519812 0.555209 0.791414 I\n0.980821 0.945645 0.209718 I\n0.019179 0.054355 0.790282 I\n0.381781 0.378242 0.008313 I\n0.618219 0.621758 0.991687 I\n0.875252 0.374971 0.998965 I\n0.124748 0.625029 0.001035 I\n0.627196 0.125762 0.000308 I\n0.372804 0.874238 0.999692 I\n0.122545 0.122267 0.991783 I\n0.877455 0.877733 0.008217 I\n0.065097 0.002120 0.413732 I\n0.934903 0.997880 0.586268 I\n0.591510 0.016850 0.423067 I\n0.408490 0.983150 0.576933 I\n0.674822 0.228148 0.577593 I\n0.325178 0.771852 0.422407 I\n0.165505 0.233620 0.575736 I\n0.834495 0.766380 0.424264 I\n0.846772 0.259719 0.423148 I\n0.153228 0.740281 0.576852 I\n0.343234 0.276626 0.424093 I\n0.656766 0.723374 0.575907 I\n0.400106 0.478207 0.594284 I\n0.599894 0.521793 0.405716 I\n0.905130 0.485430 0.574378 I\n0.094870 0.514570 0.425622 I\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Bi",
"Pt",
"I"
],
"chemical_system": "Bi-I-Pt",
"density": 8.44929601672636,
"density_atomic": 0.027928730449578717,
"volume": 3294.098890964367,
"volume_molar": 21.562529563855772,
"formula_full": "Bi52 Pt12 I28",
"formula_reduced": "Bi13Pt3I7",
"formula_anonymous": "A3B7C13",
"energy": -353.7873993,
"energy_per_atom": -3.845515209782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.1753993,
"band_gap": 0.0713999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.078734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.186000Z",
"spacegroup": 2
}
]
}