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{
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{
"id": "mp-759532",
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"structure_string": "Mn12 O14 F10\n1.0\n4.568266 0.000000 0.000000\n0.081472 5.642355 0.000000\n0.037650 0.069363 15.314944\nMn O F\n12 14 10\ndirect\n0.004466 0.844582 0.592392 Mn\n0.020824 0.164346 0.750348 Mn\n0.017211 0.822714 0.923783 Mn\n0.027345 0.842247 0.256609 Mn\n0.002150 0.153444 0.424681 Mn\n0.012149 0.153481 0.090595 Mn\n0.512234 0.649364 0.408722 Mn\n0.496993 0.654032 0.083002 Mn\n0.496323 0.634972 0.743083 Mn\n0.524520 0.377737 0.909445 Mn\n0.494340 0.351747 0.579416 Mn\n0.503560 0.361212 0.240521 Mn\n0.227565 0.885433 0.697962 O\n0.220310 0.882295 0.365156 O\n0.219347 0.888626 0.033806 O\n0.212616 0.113673 0.533538 O\n0.236628 0.113612 0.198071 O\n0.288087 0.602230 0.852802 O\n0.272782 0.398788 0.687908 O\n0.277269 0.602565 0.188987 O\n0.722710 0.623791 0.974667 O\n0.740062 0.391883 0.802037 O\n0.718884 0.615544 0.637618 O\n0.714528 0.381190 0.469867 O\n0.719995 0.379376 0.136209 O\n0.731237 0.608909 0.302490 O\n0.246874 0.107243 0.867049 F\n0.251947 0.617863 0.513232 F\n0.262212 0.378103 0.347433 F\n0.258043 0.382776 0.013231 F\n0.766062 0.883451 0.807458 F\n0.755423 0.879136 0.485296 F\n0.749460 0.113108 0.646512 F\n0.764632 0.134459 0.972808 F\n0.775796 0.880641 0.152116 F\n0.755418 0.125427 0.311153 F\n",
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{
"id": "mp-1274324",
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"structure_string": "Li2 Mn6 O8\n1.0\n1.860663 2.560176 0.084702\n0.007092 0.009757 -6.285786\n-6.998642 5.086418 -0.000002\nLi Mn O\n2 6 8\ndirect\n0.499999 0.749998 0.746611 Li\n0.500000 0.249999 0.246684 Li\n0.499963 0.249983 0.752477 Mn\n0.001836 0.499493 0.498361 Mn\n0.998163 0.000540 0.498359 Mn\n0.500015 0.750015 0.252511 Mn\n0.001851 0.999102 0.998348 Mn\n0.998175 0.500872 0.998328 Mn\n0.075423 0.512726 0.249711 O\n0.075138 0.012612 0.749709 O\n0.924860 0.487389 0.749709 O\n0.924579 0.987275 0.249710 O\n0.500001 0.749999 0.020869 O\n0.500000 0.249999 0.520847 O\n0.499998 0.249999 0.983846 O\n0.500000 0.749997 0.483921 O\n",
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{
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"structure_string": "Ce2 Br6 O14\n1.0\n0.160687 -1.758991 -7.813876\n6.682186 -1.358924 -1.386091\n-1.002788 -7.871989 0.939115\nCe Br O\n2 6 14\ndirect\n0.205444 0.253806 0.272613 Ce\n0.794556 0.746194 0.727387 Ce\n0.748565 0.218509 0.482818 Br\n0.251435 0.781491 0.517182 Br\n0.625012 0.286768 0.903064 Br\n0.374988 0.713232 0.096936 Br\n0.220408 0.352546 0.737577 Br\n0.779592 0.647454 0.262423 Br\n0.321497 0.027361 0.124406 O\n0.678503 0.972639 0.875594 O\n0.370126 0.447807 0.121527 O\n0.629874 0.552193 0.878473 O\n0.290476 0.016185 0.491512 O\n0.709524 0.983815 0.508488 O\n0.267637 0.407880 0.523146 O\n0.732363 0.592120 0.476855 O\n0.993195 0.090740 0.999167 O\n0.006805 0.909260 0.000833 O\n0.942973 0.183961 0.352451 O\n0.057027 0.816039 0.647549 O\n0.003856 0.566423 0.222012 O\n0.996144 0.433577 0.777988 O\n",
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{
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"structure_string": "Li3 V3 Co1 O8\n1.0\n2.908619 5.109405 0.000000\n-2.908619 5.109405 0.000000\n0.000000 3.367555 4.888224\nLi V Co O\n3 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Co\n0.738916 0.738916 0.270277 O\n0.236525 0.745797 0.283868 O\n0.230021 0.230021 0.286755 O\n0.261084 0.261084 0.729723 O\n0.745797 0.236525 0.283868 O\n0.763475 0.254203 0.716132 O\n0.769979 0.769979 0.713245 O\n0.254203 0.763475 0.716132 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -69.75822787,
"band_gap": 0.0281000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.412000Z",
"spacegroup": 65
},
{
"id": "mp-1377576",
"created_at": "2022-09-04T14:39:42.261163Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n2.620955 11.305380 0.000000\n-2.620955 11.305380 0.000000\n0.000000 0.930822 5.522641\nLi V O F\n3 6 3 15\ndirect\n0.779903 0.894505 0.605073 Li\n0.890638 0.109362 0.500000 Li\n0.105495 0.220097 0.394927 Li\n0.833414 0.993136 0.085139 V\n0.651064 0.828807 0.254599 V\n0.497832 0.661669 0.422564 V\n0.338331 0.502168 0.577436 V\n0.006864 0.166586 0.914861 V\n0.171193 0.348936 0.745401 V\n0.461795 0.860986 0.341911 O\n0.525859 0.474141 0.500000 O\n0.139014 0.538205 0.658089 O\n0.964909 0.488957 0.452912 F\n0.854310 0.352156 0.228785 F\n0.844664 0.616013 0.956557 F\n0.718055 0.481998 0.719605 F\n0.850363 0.811445 0.194135 F\n0.808435 0.191565 0.000000 F\n0.510399 0.026694 0.552868 F\n0.647844 0.145690 0.771215 F\n0.383987 0.155336 0.043443 F\n0.518002 0.281945 0.280395 F\n0.188555 0.149637 0.805865 F\n0.275983 0.847498 0.125556 F\n0.153652 0.714703 0.885886 F\n0.144672 0.976591 0.617122 F\n0.023409 0.855328 0.382878 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3458538111778506,
"density_atomic": 0.08249777330554812,
"volume": 327.28156067921657,
"volume_molar": 7.299761579861938,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -184.98878467,
"energy_per_atom": -6.8514364692592595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.79778467,
"band_gap": 0.8844999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.660000Z",
"spacegroup": 1
}
]
}