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{
"id": "mp-1112980",
"created_at": "2022-09-04T14:40:24.422402Z",
"structure_string": "Cs3 Bi1 Br6\n1.0\n0.000000 6.289328 6.289328\n6.289328 0.000000 6.289328\n6.289328 6.289328 0.000000\nCs Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Bi\n0.771707 0.228293 0.228293 Br\n0.228293 0.228293 0.771707 Br\n0.228293 0.771707 0.771707 Br\n0.228293 0.771707 0.228293 Br\n0.771707 0.228293 0.771707 Br\n0.771707 0.771707 0.228293 Br\n",
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{
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"created_at": "2022-09-04T14:40:27.792734Z",
"structure_string": "Li4 Mn6 O12\n1.0\n2.590899 -4.495871 0.000000\n2.590899 4.495871 0.000000\n0.000000 0.000000 10.250690\nLi Mn O\n4 6 12\ndirect\n0.653297 0.153297 0.250000 Li\n0.846703 0.346703 0.750000 Li\n0.153297 0.653297 0.250000 Li\n0.346703 0.846703 0.750000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.836425 0.163575 0.500000 Mn\n0.336425 0.663575 0.000000 Mn\n0.663575 0.336425 0.000000 Mn\n0.163575 0.836425 0.500000 Mn\n0.673422 0.673422 0.092039 O\n0.826578 0.826578 0.592039 O\n0.173422 0.173422 0.407961 O\n0.477944 0.841909 0.392660 O\n0.326578 0.326578 0.907961 O\n0.658091 0.022056 0.892660 O\n0.977944 0.341909 0.107340 O\n0.158091 0.522056 0.607340 O\n0.522056 0.158091 0.607340 O\n0.841909 0.477944 0.392660 O\n0.022056 0.658091 0.892660 O\n0.341909 0.977944 0.107340 O\n",
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"formula_full": "Li4 Mn6 O12",
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"updated_at": "2021-11-28T01:34:56.401000Z",
"spacegroup": 64
},
{
"id": "mp-28406",
"created_at": "2022-09-04T14:40:00.586507Z",
"structure_string": "S4 Cl8 O4\n1.0\n6.184555 0.000000 0.000000\n0.000000 8.278800 0.000000\n0.000000 1.498653 9.330499\nS Cl O\n4 8 4\ndirect\n0.062530 0.236464 0.169614 S\n0.562530 0.263536 0.830386 S\n0.937470 0.763536 0.830386 S\n0.437470 0.736464 0.169614 S\n0.201298 0.261007 0.368210 Cl\n0.701298 0.238993 0.631790 Cl\n0.798702 0.738993 0.631790 Cl\n0.298702 0.761007 0.368210 Cl\n0.791544 0.095261 0.248588 Cl\n0.291544 0.404739 0.751412 Cl\n0.208456 0.904739 0.751412 Cl\n0.708456 0.595261 0.248588 Cl\n0.203866 0.133051 0.100138 O\n0.703866 0.366949 0.899862 O\n0.796134 0.866949 0.899862 O\n0.296134 0.633051 0.100138 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-O-S",
"density": 1.6541210666336237,
"density_atomic": 0.03349185982661721,
"volume": 477.72802355049305,
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"formula_full": "S4 Cl8 O4",
"formula_reduced": "SCl2O",
"formula_anonymous": "ABC2",
"energy": -68.29092772,
"energy_per_atom": -4.2681829825,
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"spacegroup": 14
},
{
"id": "mp-2293",
"created_at": "2022-09-04T14:40:32.345173Z",
"structure_string": "Mn1 Se1\n1.0\n0.000000 2.973404 2.973404\n2.973404 0.000000 2.973404\n2.973404 2.973404 0.000000\nMn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Se\n",
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"volume": 52.57651062467488,
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"formula_full": "Mn1 Se1",
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"updated_at": "2021-11-28T01:34:56.400000Z",
"spacegroup": 216
},
{
"id": "mp-638078",
"created_at": "2022-09-04T14:40:11.390988Z",
"structure_string": "Cs2 Tb2 Zn2 Te6\n1.0\n2.220220 -8.654859 0.000000\n2.220220 8.654859 0.000000\n0.000000 0.000000 11.784244\nCs Tb Zn Te\n2 2 2 6\ndirect\n0.245430 0.754570 0.750000 Cs\n0.754570 0.245430 0.250000 Cs\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.961329 0.038671 0.750000 Zn\n0.038671 0.961329 0.250000 Zn\n0.442238 0.557762 0.250000 Te\n0.880216 0.119784 0.943727 Te\n0.880216 0.119784 0.556273 Te\n0.557762 0.442238 0.750000 Te\n0.119784 0.880216 0.443727 Te\n0.119784 0.880216 0.056273 Te\n",
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"density": 5.426832808612629,
"density_atomic": 0.02649680542736114,
"volume": 452.8847838995925,
"volume_molar": 22.7277993058794,
"formula_full": "Cs2 Tb2 Zn2 Te6",
"formula_reduced": "CsTbZnTe3",
"formula_anonymous": "ABCD3",
"energy": -48.13766991,
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"updated_at": "2021-11-28T01:34:56.399000Z",
"spacegroup": 63
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{
"id": "mp-1207795",
"created_at": "2022-09-04T14:40:11.767670Z",
"structure_string": "Y6 Si4 Ni12\n1.0\n-4.389893 4.389893 4.389893\n4.389893 -4.389893 4.389893\n4.389893 4.389893 -4.389893\nY Si Ni\n6 4 12\ndirect\n0.000000 0.285505 0.285505 Y\n0.000000 0.714495 0.714495 Y\n0.285505 0.000000 0.285505 Y\n0.714495 0.000000 0.714495 Y\n0.285505 0.285505 0.000000 Y\n0.714495 0.714495 0.000000 Y\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.660323 0.330161 0.330161 Ni\n0.339677 0.669839 0.669839 Ni\n0.000000 0.330161 0.669839 Ni\n0.000000 0.669839 0.330161 Ni\n0.330161 0.660323 0.330161 Ni\n0.669839 0.000000 0.330161 Ni\n0.669839 0.339677 0.669839 Ni\n0.330161 0.000000 0.669839 Ni\n0.330161 0.330161 0.660323 Ni\n0.669839 0.669839 0.339677 Ni\n0.669839 0.330161 0.000000 Ni\n0.330161 0.669839 0.000000 Ni\n",
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"elements": [
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"spacegroup": 229
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{
"id": "mp-1196631",
"created_at": "2022-09-04T14:40:13.958399Z",
"structure_string": "Na8 S4 O36\n1.0\n7.579294 0.000000 0.000000\n0.000000 7.579294 0.000000\n0.000000 0.000000 12.107486\nNa S O\n8 4 36\ndirect\n0.722068 0.500000 0.750000 Na\n0.277932 0.500000 0.250000 Na\n0.500000 0.722068 0.500000 Na\n0.500000 0.277932 0.000000 Na\n0.000000 0.799514 0.000000 Na\n0.000000 0.200486 0.500000 Na\n0.200486 0.000000 0.750000 Na\n0.799514 0.000000 0.250000 Na\n0.654423 0.500000 0.250000 S\n0.345577 0.500000 0.750000 S\n0.500000 0.654423 0.000000 S\n0.500000 0.345577 0.500000 S\n0.323951 0.323951 0.625000 O\n0.676049 0.676049 0.125000 O\n0.676049 0.323951 0.375000 O\n0.323951 0.676049 0.875000 O\n0.074300 0.753426 0.242375 O\n0.925700 0.246574 0.742375 O\n0.246574 0.074300 0.992375 O\n0.753426 0.925700 0.492375 O\n0.925700 0.753426 0.757625 O\n0.074300 0.246574 0.257625 O\n0.753426 0.074300 0.007625 O\n0.246574 0.925700 0.507625 O\n0.010712 0.523425 0.550969 O\n0.989288 0.476575 0.050969 O\n0.476575 0.010712 0.300969 O\n0.523425 0.989288 0.800969 O\n0.989288 0.523425 0.449031 O\n0.010712 0.476575 0.949031 O\n0.523425 0.010712 0.699031 O\n0.476575 0.989288 0.199031 O\n0.633392 0.555015 0.934918 O\n0.366608 0.444985 0.434918 O\n0.444985 0.633392 0.684918 O\n0.555015 0.366608 0.184918 O\n0.366608 0.555015 0.065082 O\n0.633392 0.444985 0.565082 O\n0.555015 0.633392 0.315082 O\n0.444985 0.366608 0.815082 O\n0.859541 0.864946 0.419944 O\n0.140459 0.135054 0.919944 O\n0.135054 0.859541 0.169944 O\n0.864946 0.140459 0.669944 O\n0.140459 0.864946 0.580056 O\n0.859541 0.135054 0.080056 O\n0.864946 0.859541 0.830056 O\n0.135054 0.140459 0.330056 O\n",
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"formula_full": "Na8 S4 O36",
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{
"id": "mp-756553",
"created_at": "2022-09-04T14:40:23.684469Z",
"structure_string": "Li5 Cu3 Sb2 O10\n1.0\n5.264705 0.000000 0.000000\n-1.340695 5.346987 0.000000\n-1.959144 -2.405348 7.256685\nLi Cu Sb O\n5 3 2 10\ndirect\n0.223990 0.889986 0.383103 Li\n0.419490 0.299335 0.807478 Li\n0.500000 0.500000 0.500000 Li\n0.580510 0.700665 0.192522 Li\n0.776010 0.110014 0.616897 Li\n0.000000 0.500000 0.000000 Cu\n0.708230 0.888083 0.898405 Cu\n0.291770 0.111917 0.101595 Cu\n0.109114 0.694682 0.700892 Sb\n0.890886 0.305318 0.299108 Sb\n0.056951 0.030785 0.829792 O\n0.357082 0.667813 0.927089 O\n0.137893 0.337597 0.550530 O\n0.212942 0.521092 0.249574 O\n0.445821 0.889966 0.659059 O\n0.554179 0.110034 0.340941 O\n0.787058 0.478908 0.750426 O\n0.862107 0.662403 0.449470 O\n0.642918 0.332187 0.072911 O\n0.943049 0.969215 0.170208 O\n",
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"formula_full": "Li5 Cu3 Sb2 O10",
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{
"id": "mp-1218188",
"created_at": "2022-09-04T14:40:09.905321Z",
"structure_string": "Sr1 La1 B12\n1.0\n4.172624 0.000000 0.000000\n0.000000 4.172624 0.000000\n0.000000 0.000000 8.351090\nSr La B\n1 1 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.201296 0.500000 0.249665 B\n0.201296 0.500000 0.750335 B\n0.500000 0.500000 0.398909 B\n0.500000 0.500000 0.899627 B\n0.500000 0.201296 0.249665 B\n0.500000 0.201296 0.750335 B\n0.500000 0.500000 0.100373 B\n0.500000 0.500000 0.601091 B\n0.500000 0.798704 0.249665 B\n0.500000 0.798704 0.750335 B\n0.798704 0.500000 0.249665 B\n0.798704 0.500000 0.750335 B\n",
"nsites": 14,
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"elements": [
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"formula_full": "Sr1 La1 B12",
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{
"id": "mp-758736",
"created_at": "2022-09-04T14:39:59.914972Z",
"structure_string": "Li3 Ni3 O3 F5\n1.0\n-0.009788 4.161762 4.162755\n-4.346500 4.103238 0.068619\n-0.000076 -4.034611 4.035753\nLi Ni O F\n3 3 3 5\ndirect\n0.366638 0.766942 0.383460 Li\n0.754931 0.479519 0.739772 Li\n0.011322 0.012881 0.006407 Li\n0.873273 0.749009 0.374494 Ni\n0.368439 0.250035 0.378408 Ni\n0.368460 0.249969 0.871642 Ni\n0.139327 0.289464 0.144802 O\n0.598934 0.211658 0.605803 O\n0.166230 0.235058 0.617621 O\n0.615845 0.757690 0.624061 F\n0.615895 0.757719 0.133622 F\n0.137016 0.739977 0.129230 F\n0.136926 0.739924 0.610688 F\n0.596763 0.260156 0.129990 F\n",
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{
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"structure_string": "Ba1 Cd2 Ge2\n1.0\n-2.384968 2.384968 5.784542\n2.384968 -2.384968 5.784542\n2.384968 2.384968 -5.784542\nBa Cd Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.612172 0.612172 0.000000 Ge\n0.387828 0.387828 0.000000 Ge\n",
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},
{
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"created_at": "2022-09-04T14:40:56.051262Z",
"structure_string": "Bi8 P6 O24\n1.0\n-5.194491 5.194491 5.194491\n5.194491 -5.194491 5.194491\n5.194491 5.194491 -5.194491\nBi P O\n8 6 24\ndirect\n0.346570 0.346570 0.346570 Bi\n0.153430 0.500000 0.000000 Bi\n0.000000 0.153430 0.500000 Bi\n0.846570 0.846570 0.846570 Bi\n0.500000 0.000000 0.153430 Bi\n0.653430 0.500000 0.000000 Bi\n0.500000 0.000000 0.653430 Bi\n0.000000 0.653430 0.500000 Bi\n0.125000 0.875000 0.250000 P\n0.375000 0.625000 0.750000 P\n0.875000 0.250000 0.125000 P\n0.625000 0.750000 0.375000 P\n0.250000 0.125000 0.875000 P\n0.750000 0.375000 0.625000 P\n0.373883 0.207646 0.083190 O\n0.126117 0.209307 0.833764 O\n0.875543 0.292354 0.666236 O\n0.207646 0.083190 0.373883 O\n0.873883 0.583190 0.707646 O\n0.624457 0.290693 0.416810 O\n0.209307 0.833764 0.126117 O\n0.626117 0.333764 0.709307 O\n0.292354 0.666236 0.875543 O\n0.375543 0.166236 0.792354 O\n0.290693 0.416810 0.624457 O\n0.124457 0.916810 0.790693 O\n0.083190 0.373883 0.207646 O\n0.707646 0.873883 0.583190 O\n0.666236 0.875543 0.292354 O\n0.792354 0.375543 0.166236 O\n0.416810 0.624457 0.290693 O\n0.790693 0.124457 0.916810 O\n0.833764 0.126117 0.209307 O\n0.709307 0.626117 0.333764 O\n0.583190 0.707646 0.873883 O\n0.333764 0.709307 0.626117 O\n0.916810 0.790693 0.124457 O\n0.166236 0.792354 0.375543 O\n",
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"elements": [
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}
]
}