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{
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"structure_string": "Sr2 Y1 Ti2 Tl1 O7\n1.0\n3.910451 0.000000 0.000000\n0.000000 3.910451 0.000000\n0.000000 0.000000 12.829238\nSr Y Ti Tl O\n2 1 2 1 7\ndirect\n0.000000 0.000000 0.814256 Sr\n0.000000 0.000000 0.185744 Sr\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.638277 Ti\n0.500000 0.500000 0.361723 Ti\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.615080 O\n0.500000 0.000000 0.615080 O\n0.000000 0.500000 0.384920 O\n0.500000 0.000000 0.384920 O\n0.500000 0.500000 0.786546 O\n0.500000 0.500000 0.213454 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Rb2 Ga1 Au1 F6\n1.0\n0.000000 4.437177 4.437177\n4.437177 0.000000 4.437177\n4.437177 4.437177 0.000000\nRb Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.217852 0.217852 0.782148 F\n0.217852 0.782148 0.782148 F\n0.782148 0.782148 0.217852 F\n0.217852 0.782148 0.217852 F\n0.782148 0.217852 0.782148 F\n0.782148 0.217852 0.217852 F\n",
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{
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"structure_string": "Ti1 V4 Fe1 O12\n1.0\n4.626973 5.090923 0.000000\n-4.626973 5.090923 0.000000\n0.000000 1.964586 5.392945\nTi V Fe O\n1 4 1 12\ndirect\n0.094110 0.905890 0.500000 Ti\n0.794198 0.612190 0.999081 V\n0.611561 0.809264 0.499927 V\n0.387810 0.205802 0.000919 V\n0.190736 0.388439 0.500073 V\n0.913065 0.086935 0.000000 Fe\n0.964888 0.812149 0.867835 O\n0.914010 0.383986 0.014405 O\n0.824855 0.963289 0.384541 O\n0.625884 0.644283 0.805321 O\n0.616014 0.085990 0.985595 O\n0.663458 0.631272 0.297807 O\n0.355717 0.374116 0.194679 O\n0.357801 0.907396 0.528955 O\n0.368728 0.336542 0.702193 O\n0.187851 0.035112 0.132165 O\n0.092604 0.642199 0.471045 O\n0.036711 0.175145 0.615459 O\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.158533 -0.017229 0.174148\n-2.316204 4.310320 9.397285\n0.030675 -8.996547 0.222421\nLi Fe P O\n4 4 4 16\ndirect\n0.117761 0.236082 0.120935 Li\n0.618199 0.235999 0.621136 Li\n0.874134 0.734627 0.858957 Li\n0.374304 0.734915 0.359198 Li\n0.565960 0.118741 0.236514 Fe\n0.825440 0.616713 0.140914 Fe\n0.067396 0.118319 0.735898 Fe\n0.325490 0.616938 0.641171 Fe\n0.882005 0.760337 0.540180 P\n0.383031 0.760101 0.040158 P\n0.123217 0.261183 0.469185 P\n0.623656 0.260677 0.968781 P\n0.717622 0.699176 0.652666 O\n0.217829 0.699499 0.152769 O\n0.722240 0.709434 0.374671 O\n0.222544 0.710012 0.874977 O\n0.935546 0.920027 0.619224 O\n0.441357 0.919723 0.119688 O\n0.819933 0.197740 0.436758 O\n0.319864 0.198193 0.936384 O\n0.145576 0.705983 0.512228 O\n0.645165 0.704469 0.011114 O\n0.161283 0.419909 0.557860 O\n0.662418 0.419504 0.057221 O\n0.248307 0.197916 0.574634 O\n0.747626 0.197470 0.074763 O\n0.256028 0.222799 0.305792 O\n0.755487 0.221158 0.805039 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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{
"id": "mp-1226848",
"created_at": "2022-09-04T14:48:05.999761Z",
"structure_string": "Ce4 Cu3 S4 O4\n1.0\n-2.742599 2.742599 8.295619\n2.742599 -2.742599 8.295619\n2.742599 2.742599 -8.295619\nCe Cu S O\n4 3 4 4\ndirect\n0.421985 0.421985 0.498919 Ce\n0.923066 0.923066 0.501081 Ce\n0.578015 0.076934 0.000000 Ce\n0.076934 0.578015 0.000000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.667001 0.667001 0.501225 S\n0.165776 0.165776 0.498775 S\n0.332999 0.834224 0.000000 S\n0.834224 0.332999 0.000000 S\n0.250378 0.250378 0.000000 O\n0.749622 0.749622 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"formula_full": "Ce4 Cu3 S4 O4",
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{
"id": "mp-818418",
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"structure_string": "Na1 Al6 Fe3 Si6 B3 O31\n1.0\n5.227301 -8.007486 0.000000\n5.227301 8.007486 0.000000\n-7.039036 0.000000 6.472749\nNa Al Fe Si B O\n1 6 3 6 3 31\ndirect\n0.219552 0.219552 0.219552 Na\n0.904864 0.566391 0.348932 Al\n0.348932 0.904864 0.566391 Al\n0.566391 0.348932 0.904864 Al\n0.348932 0.566391 0.904864 Al\n0.904864 0.348932 0.566391 Al\n0.566391 0.904864 0.348932 Al\n0.760235 0.565987 0.565987 Fe\n0.565987 0.760235 0.565987 Fe\n0.565987 0.565987 0.760235 Fe\n0.193291 0.000361 0.809744 Si\n0.809744 0.193291 0.000361 Si\n0.000361 0.809744 0.193291 Si\n0.809744 0.000361 0.193291 Si\n0.193291 0.809744 0.000361 Si\n0.000361 0.193291 0.809744 Si\n0.565379 0.565379 0.231443 B\n0.231443 0.565379 0.565379 B\n0.565379 0.231443 0.565379 B\n0.756130 0.756130 0.756130 O\n0.544288 0.544288 0.359070 O\n0.359070 0.544288 0.544288 O\n0.544288 0.359070 0.544288 O\n0.790569 0.398750 0.398750 O\n0.398750 0.790569 0.398750 O\n0.398750 0.398750 0.790569 O\n0.169787 0.169787 0.889884 O\n0.889884 0.169788 0.169788 O\n0.169787 0.889884 0.169787 O\n0.266760 0.991134 0.991134 O\n0.991134 0.266760 0.991134 O\n0.991134 0.991134 0.266760 O\n0.972679 0.774109 0.588642 O\n0.588642 0.972679 0.774109 O\n0.774109 0.588642 0.972679 O\n0.588642 0.774109 0.972679 O\n0.972679 0.588642 0.774109 O\n0.774109 0.972679 0.588642 O\n0.364091 0.079253 0.791174 O\n0.791174 0.364091 0.079253 O\n0.079253 0.791174 0.364091 O\n0.791174 0.079253 0.364091 O\n0.364091 0.791174 0.079253 O\n0.079253 0.364091 0.791174 O\n0.652734 0.503367 0.171158 O\n0.171158 0.652734 0.503367 O\n0.503367 0.171158 0.652734 O\n0.171158 0.503367 0.652734 O\n0.652734 0.171158 0.503367 O\n0.503367 0.652734 0.171158 O\n",
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{
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"structure_string": "Ho4 Cr4 O8\n1.0\n6.101125 0.000000 0.000000\n0.000000 6.101125 0.000000\n-3.050562 -3.050562 5.835577\nHo Cr O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Ho\n0.625000 0.375000 0.250000 Ho\n0.625000 0.375000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.125000 0.375000 0.250000 Cr\n0.125000 0.875000 0.250000 Cr\n0.125000 0.875000 0.750000 Cr\n0.625000 0.875000 0.750000 Cr\n0.398322 0.172868 0.346544 O\n0.948221 0.173676 0.346544 O\n0.423676 0.148322 0.846544 O\n0.851678 0.577132 0.153456 O\n0.422868 0.698221 0.846544 O\n0.301779 0.576324 0.153456 O\n0.826324 0.601678 0.653456 O\n0.827132 0.051779 0.653456 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Ho-O",
"density": 7.611571628767192,
"density_atomic": 0.07365739119418935,
"volume": 217.22192084997712,
"volume_molar": 8.175881146975883,
"formula_full": "Ho4 Cr4 O8",
"formula_reduced": "HoCrO2",
"formula_anonymous": "ABC2",
"energy": -135.99603171,
"energy_per_atom": -8.499751981875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.50403171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2868712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.269000Z",
"spacegroup": 141
},
{
"id": "mp-768950",
"created_at": "2022-09-04T14:48:05.949186Z",
"structure_string": "Sn4 S6 O24\n1.0\n8.587478 -4.332508 0.000000\n8.587478 4.332508 0.000000\n6.401665 0.000000 7.178725\nSn S O\n4 6 24\ndirect\n0.858900 0.858900 0.858900 Sn\n0.655656 0.655656 0.655656 Sn\n0.344344 0.344344 0.344344 Sn\n0.141100 0.141100 0.141100 Sn\n0.268707 0.553716 0.947430 S\n0.052570 0.731293 0.446284 S\n0.446284 0.052570 0.731293 S\n0.553716 0.947430 0.268707 S\n0.947430 0.268707 0.553716 S\n0.731293 0.446284 0.052570 S\n0.478121 0.859411 0.770225 O\n0.770225 0.478121 0.859411 O\n0.223965 0.424499 0.960454 O\n0.160907 0.750027 0.864441 O\n0.859411 0.770225 0.478121 O\n0.249973 0.135559 0.839093 O\n0.039546 0.776035 0.575501 O\n0.476515 0.511430 0.833217 O\n0.166783 0.523485 0.488570 O\n0.575501 0.039546 0.776035 O\n0.135559 0.839093 0.249973 O\n0.488570 0.166783 0.523485 O\n0.511430 0.833217 0.476515 O\n0.864441 0.160907 0.750027 O\n0.424499 0.960454 0.223965 O\n0.833217 0.476515 0.511430 O\n0.523485 0.488570 0.166783 O\n0.960454 0.223965 0.424499 O\n0.750027 0.864441 0.160907 O\n0.140589 0.229775 0.521879 O\n0.839093 0.249973 0.135559 O\n0.776035 0.575501 0.039546 O\n0.229775 0.521879 0.140589 O\n0.521879 0.140589 0.229775 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Sn",
"density": 3.267823347564939,
"density_atomic": 0.06364973410574776,
"volume": 534.1734804973788,
"volume_molar": 9.461376146512736,
"formula_full": "Sn4 S6 O24",
"formula_reduced": "Sn2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -222.1649202,
"energy_per_atom": -6.53426235882353,
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"formation_energy": null,
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"energy_uncorrected": -205.6769202,
"band_gap": 2.5934,
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"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.984000Z",
"spacegroup": 148
}
]
}