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{
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"structure_string": "K1 Mg3 Al1 Si3 O10 F2\n1.0\n5.364575 0.000000 0.000000\n-2.679138 -4.647021 0.000000\n-1.787886 0.044483 -10.212899\nK Mg Al Si O F\n1 3 1 3 10 2\ndirect\n0.489568 0.000869 0.968002 K\n0.331856 0.658919 0.505582 Mg\n0.673566 0.337196 0.504835 Mg\n0.995858 0.000544 0.504865 Mg\n0.091229 0.333506 0.773395 Al\n0.759179 0.666442 0.777517 Si\n0.910649 0.668874 0.230357 Si\n0.246635 0.335110 0.230418 Si\n0.998627 0.988615 0.833679 O\n0.046431 0.001438 0.172045 O\n0.032691 0.333054 0.600562 O\n0.703752 0.665646 0.612884 O\n0.959505 0.669243 0.389387 O\n0.302212 0.334562 0.389424 O\n0.879715 0.447765 0.834154 O\n0.457706 0.566048 0.833794 O\n0.072081 0.513814 0.174376 O\n0.558228 0.488409 0.170632 O\n0.363829 0.000838 0.593110 F\n0.626684 0.989107 0.400982 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.7474001624898956,
"density_atomic": 0.07855448798115253,
"volume": 254.6003482932582,
"volume_molar": 7.666195674835134,
"formula_full": "K1 Mg3 Al1 Si3 O10 F2",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -145.82457714,
"energy_per_atom": -7.291228857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.03057714,
"band_gap": 4.310700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.754000Z",
"spacegroup": 1
},
{
"id": "mp-1178622",
"created_at": "2022-09-04T14:44:43.992049Z",
"structure_string": "Zr2 Cu4 O24 F16\n1.0\n3.956185 7.633169 0.000000\n-3.956185 7.633169 0.000000\n0.000000 4.627078 11.254140\nZr Cu O F\n2 4 24 16\ndirect\n0.265780 0.734220 0.250000 Zr\n0.734220 0.265780 0.750000 Zr\n0.954866 0.268589 0.238240 Cu\n0.731411 0.045134 0.261760 Cu\n0.045134 0.731411 0.761760 Cu\n0.268589 0.954866 0.738240 Cu\n0.155221 0.278668 0.117128 O\n0.721332 0.844779 0.382872 O\n0.844779 0.721332 0.882872 O\n0.278668 0.155221 0.617128 O\n0.720652 0.360604 0.355536 O\n0.639396 0.279348 0.144464 O\n0.279348 0.639396 0.644464 O\n0.360605 0.720652 0.855536 O\n0.855004 0.735961 0.127954 O\n0.264039 0.144996 0.372046 O\n0.144996 0.264039 0.872046 O\n0.735961 0.855004 0.627954 O\n0.666817 0.248274 0.440320 O\n0.751726 0.333183 0.059680 O\n0.333183 0.751726 0.559680 O\n0.248274 0.666817 0.940320 O\n0.100098 0.279334 0.359859 O\n0.720666 0.899902 0.140141 O\n0.899902 0.720666 0.640141 O\n0.279334 0.100098 0.859859 O\n0.837751 0.395359 0.091981 O\n0.604641 0.162249 0.408019 O\n0.162249 0.604641 0.908019 O\n0.395359 0.837751 0.591981 O\n0.003174 0.931649 0.171200 F\n0.068351 0.996826 0.328800 F\n0.996826 0.068351 0.828800 F\n0.931649 0.003174 0.671200 F\n0.275049 0.566160 0.409823 F\n0.433840 0.724951 0.090177 F\n0.724951 0.433840 0.590177 F\n0.566160 0.275049 0.909823 F\n0.900792 0.668579 0.370815 F\n0.331421 0.099208 0.129185 F\n0.099208 0.331421 0.629185 F\n0.668579 0.900792 0.870815 F\n0.256512 0.529630 0.211377 F\n0.470370 0.743488 0.288623 F\n0.743488 0.470370 0.788623 F\n0.529630 0.256512 0.711377 F\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 2.7473900943009695,
"density_atomic": 0.0676759019854681,
"volume": 679.7101870896006,
"volume_molar": 8.898500918825022,
"formula_full": "Zr2 Cu4 O24 F16",
"formula_reduced": "ZrCu2(O3F2)4",
"formula_anonymous": "AB2C8D12",
"energy": -226.91110084,
"energy_per_atom": -4.932850018260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.51910084,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9620201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.065000Z",
"spacegroup": 15
}
]
}