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{
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{
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"structure_string": "Ce18 B6 C12 Br10\n1.0\n3.705068 0.000000 0.000000\n0.000000 7.994639 0.000000\n0.000000 0.000000 31.502171\nCe B C Br\n18 6 12 10\ndirect\n0.000000 0.581562 0.346457 Ce\n0.500000 0.050538 0.500000 Ce\n0.500000 0.445092 0.552370 Ce\n0.500000 0.695074 0.760558 Ce\n0.000000 0.155743 0.619736 Ce\n0.000000 0.304926 0.739442 Ce\n0.500000 0.418438 0.153543 Ce\n0.000000 0.554908 0.947630 Ce\n0.000000 0.554908 0.052370 Ce\n0.000000 0.304926 0.260558 Ce\n0.000000 0.949462 0.000000 Ce\n0.000000 0.155743 0.380264 Ce\n0.500000 0.445092 0.447630 Ce\n0.500000 0.844257 0.119736 Ce\n0.500000 0.695074 0.239442 Ce\n0.000000 0.581562 0.653543 Ce\n0.500000 0.844257 0.880264 Ce\n0.500000 0.418438 0.846457 Ce\n0.500000 0.713033 0.000000 B\n0.000000 0.652827 0.828334 B\n0.000000 0.652827 0.171666 B\n0.500000 0.347173 0.328334 B\n0.500000 0.347173 0.671666 B\n0.000000 0.286967 0.500000 B\n0.000000 0.219011 0.545360 C\n0.500000 0.484595 0.293505 C\n0.000000 0.515405 0.206495 C\n0.000000 0.626771 0.876527 C\n0.500000 0.780989 0.954640 C\n0.000000 0.626771 0.123473 C\n0.500000 0.484595 0.706495 C\n0.500000 0.373229 0.623473 C\n0.000000 0.515405 0.793505 C\n0.500000 0.780989 0.045360 C\n0.500000 0.373229 0.376527 C\n0.000000 0.219011 0.454640 C\n0.000000 0.915829 0.297183 Br\n0.500000 0.829252 0.401709 Br\n0.000000 0.170748 0.901709 Br\n0.000000 0.170748 0.098291 Br\n0.500000 0.277028 0.000000 Br\n0.500000 0.829252 0.598291 Br\n0.000000 0.915829 0.702817 Br\n0.500000 0.084171 0.797183 Br\n0.500000 0.084171 0.202817 Br\n0.000000 0.722972 0.500000 Br\n",
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{
"id": "mp-1330058",
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{
"id": "mp-624186",
"created_at": "2022-09-04T14:47:11.979225Z",
"structure_string": "La18 B6 C12 Br10\n1.0\n3.889296 0.000000 0.000000\n0.000000 7.981511 0.000000\n0.000000 0.000000 33.321921\nLa B C Br\n18 6 12 10\ndirect\n0.000000 0.804742 0.740791 La\n0.000000 0.650289 0.616948 La\n0.000000 0.084749 0.654403 La\n0.500000 0.950021 0.444500 La\n0.000000 0.451291 0.000000 La\n0.500000 0.349711 0.883052 La\n0.500000 0.195258 0.759209 La\n0.500000 0.915251 0.845597 La\n0.500000 0.349711 0.116948 La\n0.500000 0.915251 0.154403 La\n0.000000 0.049979 0.944500 La\n0.000000 0.049979 0.055500 La\n0.500000 0.195258 0.240791 La\n0.500000 0.950021 0.555500 La\n0.000000 0.084749 0.345597 La\n0.000000 0.650289 0.383052 La\n0.000000 0.804742 0.259209 La\n0.500000 0.548709 0.500000 La\n0.500000 0.862995 0.670143 B\n0.000000 0.137005 0.170143 B\n0.500000 0.226813 0.000000 B\n0.000000 0.137005 0.829857 B\n0.500000 0.862995 0.329857 B\n0.000000 0.773187 0.500000 B\n0.000000 0.728074 0.543413 C\n0.000000 0.027071 0.793565 C\n0.500000 0.864898 0.625413 C\n0.500000 0.972929 0.293565 C\n0.000000 0.135102 0.125413 C\n0.500000 0.271926 0.043413 C\n0.000000 0.135102 0.874587 C\n0.500000 0.972929 0.706435 C\n0.500000 0.271926 0.956587 C\n0.000000 0.027071 0.206435 C\n0.000000 0.728074 0.456587 C\n0.500000 0.864898 0.374587 C\n0.500000 0.574268 0.201972 Br\n0.500000 0.326763 0.597979 Br\n0.000000 0.214392 0.500000 Br\n0.000000 0.425732 0.298028 Br\n0.000000 0.425732 0.701972 Br\n0.000000 0.673237 0.097979 Br\n0.500000 0.785608 0.000000 Br\n0.000000 0.673237 0.902021 Br\n0.500000 0.574268 0.798028 Br\n0.500000 0.326763 0.402021 Br\n",
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{
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"structure_string": "Na3 Li6 Mn5 O9\n1.0\n5.881800 0.000000 0.000000\n-2.928659 5.115320 0.000000\n-0.992963 -1.692892 9.065986\nNa Li Mn O\n3 6 5 9\ndirect\n0.162716 0.840479 0.495316 Na\n0.837123 0.161645 0.495795 Na\n0.481424 0.484160 0.487027 Na\n0.014336 0.338797 0.064865 Li\n0.334689 0.017765 0.064824 Li\n0.068224 0.071252 0.247053 Li\n0.648227 0.930046 0.973757 Li\n0.360815 0.364257 0.963953 Li\n0.920005 0.654706 0.981205 Li\n0.263630 0.583532 0.755357 Mn\n0.584667 0.271674 0.755717 Mn\n0.424960 0.747480 0.241357 Mn\n0.745048 0.425387 0.243747 Mn\n0.890064 0.888907 0.757539 Mn\n0.285725 0.661203 0.002646 O\n0.657233 0.290253 0.004318 O\n0.097616 0.425985 0.295090 O\n0.778357 0.779825 0.324281 O\n0.422486 0.097128 0.295130 O\n0.548829 0.902010 0.671223 O\n0.896168 0.548651 0.663445 O\n0.204340 0.206768 0.674467 O\n0.025584 0.030087 0.995644 O\n",
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{
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"structure_string": "La12 Ti6 Se18 O10\n1.0\n3.912600 0.000464 -0.350402\n-0.120667 11.174185 -1.358593\n0.048714 -0.014246 22.509018\nLa Ti Se O\n12 6 18 10\ndirect\n0.367922 0.347969 0.725227 La\n0.468560 0.253482 0.925978 La\n0.537250 0.743701 0.073923 La\n0.890177 0.986742 0.776351 La\n0.958396 0.745226 0.918963 La\n0.794878 0.538304 0.578537 La\n0.634116 0.649877 0.275445 La\n0.042550 0.250947 0.080485 La\n0.215834 0.460585 0.422331 La\n0.784256 0.993540 0.577553 La\n0.211226 0.006034 0.423590 La\n0.106414 0.011198 0.224059 La\n0.270797 0.258992 0.539822 Ti\n0.644063 0.342587 0.283518 Ti\n0.359223 0.654974 0.716504 Ti\n0.007245 0.498710 0.999910 Ti\n0.729963 0.741232 0.461478 Ti\n0.495053 0.998665 0.999620 Ti\n0.585933 0.184216 0.181823 Se\n0.413222 0.814012 0.818534 Se\n0.273038 0.765405 0.544950 Se\n0.162232 0.224292 0.327383 Se\n0.959089 0.028197 0.919125 Se\n0.916752 0.252685 0.814901 Se\n0.188968 0.717010 0.379575 Se\n0.106462 0.445730 0.224612 Se\n0.731863 0.235264 0.456062 Se\n0.652776 0.938006 0.312840 Se\n0.035982 0.969287 0.080572 Se\n0.836673 0.774200 0.673229 Se\n0.464799 0.523172 0.917688 Se\n0.092441 0.744454 0.185219 Se\n0.341397 0.061702 0.688132 Se\n0.885678 0.551853 0.775215 Se\n0.545799 0.473246 0.081255 Se\n0.813189 0.281346 0.621205 Se\n0.271584 0.430178 0.531983 O\n0.993506 0.326920 0.977100 O\n0.482991 0.826129 0.973244 O\n0.266823 0.081680 0.536904 O\n0.733330 0.919206 0.464583 O\n0.666327 0.468213 0.342625 O\n0.012587 0.669393 0.022664 O\n0.736954 0.570213 0.468497 O\n0.513910 0.170132 0.026026 O\n0.329004 0.530796 0.657451 O\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.90528887,
"band_gap": 1.0339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.134000Z",
"spacegroup": 31
}
]
}