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{
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{
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{
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"structure_string": "Fe10 O1 F19\n1.0\n3.372420 -3.408916 0.000000\n3.372420 3.408916 0.000000\n0.000000 0.000000 16.563077\nFe O F\n10 1 19\ndirect\n0.009369 0.009369 0.595289 Fe\n0.009369 0.009369 0.404711 Fe\n0.999503 0.999503 0.200859 Fe\n0.000086 0.000086 0.000000 Fe\n0.999503 0.999503 0.799141 Fe\n0.475246 0.475246 0.500000 Fe\n0.499854 0.499854 0.099874 Fe\n0.502381 0.502381 0.300135 Fe\n0.499854 0.499854 0.900126 Fe\n0.502381 0.502381 0.699865 Fe\n0.204717 0.204717 0.500000 O\n0.201001 0.201001 0.300029 F\n0.198859 0.198859 0.100139 F\n0.198859 0.198859 0.899861 F\n0.201001 0.201001 0.699971 F\n0.694688 0.308369 0.596331 F\n0.694688 0.308369 0.403669 F\n0.699776 0.300460 0.200108 F\n0.700032 0.299908 0.000000 F\n0.699776 0.300460 0.799892 F\n0.308369 0.694688 0.596331 F\n0.308369 0.694688 0.403669 F\n0.300460 0.699776 0.200108 F\n0.299908 0.700032 0.000000 F\n0.300460 0.699776 0.799892 F\n0.782055 0.782055 0.500000 F\n0.800904 0.800904 0.100173 F\n0.803816 0.803816 0.302600 F\n0.803816 0.803816 0.697400 F\n0.800904 0.800904 0.899827 F\n",
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{
"id": "mp-1181119",
"created_at": "2022-09-04T14:39:37.074120Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n3.703173 6.259977 0.000000\n-3.703173 6.259977 0.000000\n0.000000 2.854340 9.318572\nHg Cl O\n8 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.696593 0.303407 0.250000 Hg\n0.303407 0.696593 0.750000 Hg\n0.285045 0.806066 0.110307 Hg\n0.193934 0.714955 0.389693 Hg\n0.714955 0.193934 0.889693 Hg\n0.806066 0.285045 0.610307 Hg\n0.349433 0.009584 0.873926 Cl\n0.990416 0.650567 0.626074 Cl\n0.650567 0.990416 0.126074 Cl\n0.009584 0.349433 0.373926 Cl\n0.772447 0.399287 0.035404 O\n0.600713 0.227553 0.464595 O\n0.227553 0.600713 0.964596 O\n0.399287 0.772447 0.535404 O\n",
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"density": 6.958708225805693,
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{
"id": "mp-1096820",
"created_at": "2022-09-04T14:39:37.075605Z",
"structure_string": "Al1 Ag1 S2\n1.0\n7.008074 -1.772687 0.000000\n7.008074 1.772687 0.000000\n6.559674 0.000000 3.037466\nAl Ag S\n1 1 2\ndirect\n0.999005 0.999005 0.999005 Al\n0.155334 0.155334 0.155334 Ag\n0.272285 0.272285 0.272285 S\n0.732376 0.732376 0.732376 S\n",
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{
"id": "mp-1236128",
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"structure_string": "Ba2 Li1 Tm1 Cu3 O7\n1.0\n3.770341 0.000000 0.000000\n0.000000 3.945262 0.000000\n0.000000 0.000000 12.759888\nBa Li Tm Cu O\n2 1 1 3 7\ndirect\n0.500000 0.488235 0.214018 Ba\n0.500000 0.488235 0.785982 Ba\n0.500000 0.637548 0.000000 Li\n0.500000 0.494292 0.500000 Tm\n0.000000 0.994034 0.619009 Cu\n0.000000 0.994034 0.380991 Cu\n0.000000 0.051753 0.000000 Cu\n0.500000 0.994592 0.390565 O\n0.000000 0.030624 0.849353 O\n0.500000 0.994592 0.609435 O\n0.000000 0.494237 0.388135 O\n0.000000 0.494237 0.611865 O\n0.000000 0.030624 0.150647 O\n0.000000 0.546296 0.000000 O\n",
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{
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{
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{
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{
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"is_gap_direct": true,
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"total_magnetization": 0.0026288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.085000Z",
"spacegroup": 5
},
{
"id": "mp-1034899",
"created_at": "2022-09-04T14:39:37.059202Z",
"structure_string": "Mg14 Ti1 Zn1 O16\n1.0\n8.587723 0.000000 0.000000\n0.000000 8.591089 0.000000\n0.000000 0.000000 4.261116\nMg Ti Zn O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.246601 0.500000 Mg\n0.000000 0.753399 0.500000 Mg\n0.500000 0.249623 0.500000 Mg\n0.500000 0.750377 0.500000 Mg\n0.250123 0.000000 0.500000 Mg\n0.253011 0.500000 0.500000 Mg\n0.749877 0.000000 0.500000 Mg\n0.746989 0.500000 0.500000 Mg\n0.250744 0.248908 0.000000 Mg\n0.250744 0.751092 -0.000000 Mg\n0.749256 0.248908 -0.000000 Mg\n0.749256 0.751092 -0.000000 Mg\n0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 -0.000000 Zn\n0.254858 0.000000 -0.000000 O\n0.255392 0.500000 -0.000000 O\n0.745142 0.000000 0.000000 O\n0.744608 0.500000 -0.000000 O\n0.248780 0.250310 0.500000 O\n0.248780 0.749690 0.500000 O\n0.751220 0.250310 0.500000 O\n0.751220 0.749690 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248707 -0.000000 O\n0.000000 0.751293 -0.000000 O\n0.500000 0.250076 -0.000000 O\n0.500000 0.749924 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Zn",
"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 3.747780736938048,
"density_atomic": 0.10178888927815763,
"volume": 314.3761586056202,
"volume_molar": 5.916304620972282,
"formula_full": "Mg14 Ti1 Zn1 O16",
"formula_reduced": "Mg14TiZnO16",
"formula_anonymous": "ABC14D16",
"energy": -203.65651123,
"energy_per_atom": -6.3642659759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.66451123,
"band_gap": 1.4278000000000013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8336451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.101000Z",
"spacegroup": 47
}
]
}