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{
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{
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{
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{
"id": "mp-1097385",
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{
"id": "mp-866622",
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"structure_string": "Ca6 Sn8 S22\n1.0\n9.101388 0.000000 0.000000\n-2.860505 9.471321 0.000000\n-1.861357 -2.273917 10.001314\nCa Sn S\n6 8 22\ndirect\n0.686160 0.843408 0.971907 Ca\n0.313840 0.156592 0.028093 Ca\n0.126116 0.715510 0.873495 Ca\n0.873884 0.284490 0.126505 Ca\n0.693278 0.397612 0.518918 Ca\n0.306722 0.602388 0.481082 Ca\n0.165331 0.146068 0.360356 Sn\n0.834669 0.853932 0.639644 Sn\n0.076650 0.243615 0.728229 Sn\n0.923350 0.756385 0.271771 Sn\n0.572973 0.954364 0.342532 Sn\n0.427027 0.045636 0.657468 Sn\n0.411470 0.579917 0.153092 Sn\n0.588530 0.420083 0.846908 Sn\n0.427207 0.827648 0.091653 S\n0.572793 0.172352 0.908347 S\n0.051044 0.936473 0.054726 S\n0.948956 0.063527 0.945274 S\n0.793593 0.642884 0.750259 S\n0.206407 0.357116 0.249741 S\n0.305698 0.885737 0.412574 S\n0.694302 0.114263 0.587426 S\n0.469941 0.166729 0.293989 S\n0.530059 0.833271 0.706011 S\n0.063798 0.579439 0.087139 S\n0.936202 0.420561 0.912861 S\n0.392444 0.653216 0.762783 S\n0.607556 0.346784 0.237217 S\n0.683814 0.600024 0.081283 S\n0.316186 0.399976 0.918717 S\n0.816792 0.024062 0.252190 S\n0.183208 0.975938 0.747810 S\n0.378539 0.281579 0.602886 S\n0.621461 0.718421 0.397114 S\n0.008014 0.606791 0.489705 S\n0.991986 0.393209 0.510295 S\n",
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{
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"structure_string": "Tl16 S12\n1.0\n13.128707 0.000000 0.000000\n0.000000 8.139267 0.000000\n0.000000 1.926385 8.133533\nTl S\n16 12\ndirect\n0.776041 0.459920 0.707128 Tl\n0.276041 0.040080 0.292872 Tl\n0.223959 0.540080 0.292872 Tl\n0.723959 0.959920 0.707128 Tl\n0.790029 0.584503 0.197312 Tl\n0.290029 0.915497 0.802688 Tl\n0.209971 0.415497 0.802688 Tl\n0.709971 0.084503 0.197312 Tl\n0.534141 0.723503 0.087345 Tl\n0.034141 0.776497 0.912655 Tl\n0.465859 0.276497 0.912655 Tl\n0.965859 0.223503 0.087345 Tl\n0.498131 0.270840 0.471151 Tl\n0.998131 0.229160 0.528849 Tl\n0.501869 0.729160 0.528849 Tl\n0.001869 0.770840 0.471151 Tl\n0.834380 0.915749 0.961310 S\n0.334380 0.584251 0.038690 S\n0.165620 0.084251 0.038690 S\n0.665620 0.415749 0.961310 S\n0.747064 0.755910 0.508315 S\n0.247064 0.744090 0.491685 S\n0.252936 0.244090 0.491685 S\n0.752936 0.255910 0.508315 S\n0.972241 0.457173 0.759175 S\n0.472241 0.042827 0.240825 S\n0.027759 0.542827 0.240825 S\n0.527759 0.957173 0.759175 S\n",
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{
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"structure_string": "Fe1 Re2 H8 O12\n1.0\n6.565645 0.076870 2.518952\n1.387712 6.226824 3.294049\n0.286282 0.128513 7.564369\nFe Re H O\n1 2 8 12\ndirect\n0.500000 0.000000 0.000000 Fe\n0.924411 0.664370 0.701872 Re\n0.075589 0.335630 0.298128 Re\n0.754346 0.186676 0.039151 H\n0.245654 0.813324 0.960849 H\n0.762826 0.946894 0.221451 H\n0.237174 0.053106 0.778549 H\n0.605946 0.572370 0.274514 H\n0.394054 0.427630 0.725486 H\n0.377652 0.683577 0.377165 H\n0.622348 0.316423 0.622834 H\n0.199977 0.647009 0.625535 O\n0.800023 0.352991 0.374465 O\n0.843637 0.730100 0.484471 O\n0.156363 0.269900 0.515529 O\n0.864304 0.416941 0.898855 O\n0.135696 0.583059 0.101145 O\n0.794347 0.869207 0.799027 O\n0.205653 0.130793 0.200973 O\n0.687765 0.058674 0.117761 O\n0.312235 0.941326 0.882239 O\n0.483826 0.691958 0.242355 O\n0.516174 0.308042 0.757645 O\n",
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{
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"structure_string": "Tb3 Cu4 Si4\n1.0\n-2.079415 3.279033 6.884179\n2.079415 -3.279033 6.884179\n2.079415 3.279033 -6.884179\nTb Cu Si\n3 4 4\ndirect\n0.870026 0.870026 0.000000 Tb\n0.129974 0.129974 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.522076 0.331969 0.190107 Cu\n0.858139 0.668031 0.190107 Cu\n0.141861 0.331969 0.809893 Cu\n0.477924 0.668031 0.809893 Cu\n0.815897 0.500000 0.315897 Si\n0.184103 0.500000 0.684103 Si\n0.284091 0.784091 0.500000 Si\n0.715909 0.215909 0.500000 Si\n",
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{
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{
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{
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"volume_molar": 16.863789377145704,
"formula_full": "Ba2 Br4 O4",
"formula_reduced": "Ba(BrO)2",
"formula_anonymous": "AB2C2",
"energy": -38.37025288,
"energy_per_atom": -3.8370252880000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.62225288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9498478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.111000Z",
"spacegroup": 15
},
{
"id": "mp-753257",
"created_at": "2022-09-04T14:45:35.045273Z",
"structure_string": "Li2 Cu2 F8\n1.0\n4.991859 0.000000 0.000000\n0.000000 5.627363 0.000000\n0.000000 2.873298 5.108373\nLi Cu F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.688146 0.853604 0.802651 F\n0.811854 0.853604 0.302651 F\n0.330236 0.674667 0.632569 F\n0.830236 0.325333 0.867431 F\n0.169764 0.674667 0.132569 F\n0.669764 0.325333 0.367431 F\n0.188146 0.146396 0.697349 F\n0.311854 0.146396 0.197349 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.3900757305400395,
"density_atomic": 0.08362408998644133,
"volume": 143.49931941795313,
"volume_molar": 7.201442504159293,
"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
"energy": -53.85671844,
"energy_per_atom": -4.48805987,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.16071844,
"band_gap": 0.8278999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.900000Z",
"spacegroup": 14
}
]
}