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{
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{
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{
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{
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{
"id": "mp-36738",
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"structure_string": "Fe12 Co6 O24\n1.0\n3.019654 -5.230193 0.000000\n3.019654 5.230193 0.000000\n0.000000 0.000000 14.729464\nFe Co O\n12 6 24\ndirect\n0.666276 0.663746 0.876437 Fe\n0.166323 0.667308 0.999282 Fe\n0.336254 0.002530 0.209770 Fe\n0.667308 0.166323 0.000718 Fe\n0.833677 0.500984 0.334052 Fe\n0.997470 0.333724 0.543104 Fe\n0.332692 0.499016 0.332615 Fe\n0.663746 0.666276 0.123563 Fe\n0.499016 0.332692 0.667385 Fe\n0.333724 0.997470 0.456896 Fe\n0.500984 0.833677 0.665948 Fe\n0.002530 0.336254 0.790230 Fe\n0.329951 0.000000 0.833333 Co\n0.000000 0.329951 0.166667 Co\n0.833400 0.000000 0.333333 Co\n0.166600 0.166600 0.000000 Co\n0.670049 0.670049 0.500000 Co\n0.000000 0.833400 0.666667 Co\n0.012168 0.832986 0.920205 O\n0.498693 0.317053 0.919865 O\n0.338150 0.994781 0.077424 O\n0.492644 0.840326 0.922250 O\n0.840326 0.492644 0.077750 O\n0.682947 0.181640 0.253198 O\n0.994781 0.338150 0.922576 O\n0.832986 0.012168 0.079795 O\n0.159674 0.652318 0.255584 O\n0.005219 0.343369 0.410757 O\n0.317053 0.498693 0.080135 O\n0.167014 0.179183 0.253538 O\n0.501307 0.818360 0.413469 O\n0.347682 0.507356 0.588917 O\n0.507356 0.347682 0.411083 O\n0.661850 0.656631 0.255910 O\n0.820817 0.987832 0.586872 O\n0.656631 0.661850 0.744090 O\n0.987832 0.820817 0.413128 O\n0.818360 0.501307 0.586531 O\n0.179183 0.167014 0.746462 O\n0.343369 0.005219 0.589243 O\n0.181640 0.682947 0.746802 O\n0.652318 0.159674 0.744416 O\n",
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{
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"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Cr",
"Si",
"O",
"F"
],
"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.985116545100285,
"density_atomic": 0.08633836568252319,
"volume": 926.5869161129348,
"volume_molar": 6.975046044008007,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -603.5534270999999,
"energy_per_atom": -7.5444178387499985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.4794271,
"band_gap": 3.4495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0120976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.926000Z",
"spacegroup": 15
}
]
}