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{
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"structure_string": "Mg52 Ag14\n1.0\n0.000000 8.853983 8.853983\n8.853983 0.000000 8.853983\n8.853983 8.853983 0.000000\nMg Ag\n52 14\ndirect\n0.450393 0.273284 0.726716 Mg\n0.549607 0.726716 0.273284 Mg\n0.273284 0.450393 0.549607 Mg\n0.726716 0.549607 0.450393 Mg\n0.726716 0.450393 0.273284 Mg\n0.273284 0.549607 0.726716 Mg\n0.549607 0.273284 0.450393 Mg\n0.450393 0.726716 0.549607 Mg\n0.273284 0.726716 0.450393 Mg\n0.726716 0.273284 0.549607 Mg\n0.549607 0.450393 0.726716 Mg\n0.450393 0.549607 0.273284 Mg\n0.785677 0.214323 0.214323 Mg\n0.214323 0.785677 0.785677 Mg\n0.214323 0.785677 0.214323 Mg\n0.785677 0.214323 0.785677 Mg\n0.214323 0.214323 0.785677 Mg\n0.785677 0.785677 0.214323 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.318155 0.991051 0.201792 Mg\n0.681845 0.008949 0.798208 Mg\n0.991051 0.318155 0.489002 Mg\n0.201792 0.489002 0.318155 Mg\n0.201792 0.318155 0.991051 Mg\n0.008949 0.681845 0.510998 Mg\n0.798208 0.510998 0.681845 Mg\n0.798208 0.681845 0.008949 Mg\n0.489002 0.201792 0.991051 Mg\n0.489002 0.991051 0.318155 Mg\n0.510998 0.798208 0.008949 Mg\n0.510998 0.008949 0.681845 Mg\n0.318155 0.201792 0.489002 Mg\n0.681845 0.798208 0.510998 Mg\n0.991051 0.489002 0.201792 Mg\n0.008949 0.510998 0.798208 Mg\n0.991051 0.201792 0.318155 Mg\n0.008949 0.798208 0.681845 Mg\n0.489002 0.318155 0.201792 Mg\n0.510998 0.681845 0.798208 Mg\n0.201792 0.991051 0.489002 Mg\n0.798208 0.008949 0.510998 Mg\n0.318155 0.489002 0.991051 Mg\n0.681845 0.510998 0.008949 Mg\n0.093200 0.093200 0.093200 Mg\n0.906800 0.906800 0.906800 Mg\n0.093200 0.093200 0.720400 Mg\n0.093200 0.720400 0.093200 Mg\n0.906800 0.906800 0.279600 Mg\n0.906800 0.279600 0.906800 Mg\n0.720400 0.093200 0.093200 Mg\n0.279600 0.906800 0.906800 Mg\n0.382818 0.066904 0.933096 Ag\n0.617182 0.933096 0.066904 Ag\n0.066904 0.382818 0.617182 Ag\n0.933096 0.617182 0.382818 Ag\n0.933096 0.382818 0.066904 Ag\n0.066904 0.617182 0.933096 Ag\n0.617182 0.066904 0.382818 Ag\n0.382818 0.933096 0.617182 Ag\n0.066904 0.933096 0.382818 Ag\n0.933096 0.066904 0.617182 Ag\n0.617182 0.382818 0.933096 Ag\n0.382818 0.617182 0.066904 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 3.3182707915039753,
"density_atomic": 0.047544237700072566,
"volume": 1388.1808436251206,
"volume_molar": 12.666394607039432,
"formula_full": "Mg52 Ag14",
"formula_reduced": "Mg26Ag7",
"formula_anonymous": "A7B26",
"energy": -125.70815326,
"energy_per_atom": -1.904668988787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.70815326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3107623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30Z",
"spacegroup": 202
},
{
"id": "mp-759556",
"created_at": "2022-09-04T14:39:20.981443Z",
"structure_string": "Li2 V6 O10 F6\n1.0\n3.834932 0.000000 0.000000\n0.000000 6.655824 0.000000\n0.000000 2.628199 11.763275\nLi V O F\n2 6 10 6\ndirect\n0.000000 0.181378 0.312630 Li\n0.500000 0.811884 0.678973 Li\n0.500000 0.135612 0.056334 V\n0.500000 0.321236 0.544207 V\n0.500000 0.270542 0.798601 V\n0.000000 0.727137 0.201007 V\n0.000000 0.680070 0.461066 V\n0.000000 0.920418 0.924770 V\n0.000000 0.034769 0.069584 O\n0.500000 0.126068 0.670491 O\n0.000000 0.181731 0.828937 O\n0.000000 0.491901 0.279989 O\n0.000000 0.388091 0.524023 O\n0.500000 0.351846 0.953454 O\n0.500000 0.616050 0.476032 O\n0.500000 0.501135 0.710545 O\n0.000000 0.864024 0.329597 O\n0.500000 0.966580 0.935397 O\n0.500000 0.205673 0.199226 F\n0.500000 0.179679 0.426434 F\n0.000000 0.661535 0.046646 F\n0.500000 0.794509 0.175699 F\n0.000000 0.821343 0.579382 F\n0.000000 0.766788 0.816981 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2824140029281086,
"density_atomic": 0.07993251811399975,
"volume": 300.25327071231766,
"volume_molar": 7.534031082833177,
"formula_full": "Li2 V6 O10 F6",
"formula_reduced": "LiV3O5F3",
"formula_anonymous": "AB3C3D5",
"energy": -182.8245525,
"energy_per_atom": -7.6176896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.9825525,
"band_gap": 0.7426000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.210000Z",
"spacegroup": 6
}
]
}