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{
"id": "mp-1247598",
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"structure_string": "Sr1 Ca7 Mn7 Cr1 O22\n1.0\n7.718789 -0.047866 0.007240\n-0.047866 7.718789 0.007240\n0.007101 0.007101 7.665416\nSr Ca Mn Cr O\n1 7 7 1 22\ndirect\n0.251222 0.251222 0.230293 Sr\n0.252345 0.252345 0.740215 Ca\n0.250844 0.750112 0.241339 Ca\n0.249757 0.747929 0.732434 Ca\n0.750112 0.250844 0.241339 Ca\n0.747929 0.249757 0.732434 Ca\n0.748862 0.748862 0.250676 Ca\n0.750444 0.750444 0.703257 Ca\n0.000539 0.000539 0.506703 Mn\n0.994308 0.505679 0.003894 Mn\n0.999047 0.501022 0.495726 Mn\n0.505679 0.994308 0.003894 Mn\n0.501022 0.999047 0.495726 Mn\n0.506854 0.506854 0.986171 Mn\n0.501281 0.501281 0.508028 Mn\n0.991839 0.991839 0.988067 Cr\n0.958980 0.958980 0.757574 O\n0.030468 0.470513 0.252000 O\n0.965413 0.533921 0.751716 O\n0.470513 0.030468 0.252000 O\n0.533921 0.965413 0.751716 O\n0.539145 0.539145 0.750027 O\n0.239168 0.995728 0.992899 O\n0.249310 0.999441 0.532254 O\n0.254533 0.504454 0.982972 O\n0.252233 0.501062 0.526986 O\n0.760643 0.000726 0.058931 O\n0.755225 0.003247 0.456554 O\n0.742966 0.498416 0.056872 O\n0.744999 0.497326 0.454916 O\n0.995728 0.239168 0.992899 O\n0.999441 0.249310 0.532254 O\n0.000726 0.760643 0.058931 O\n0.003247 0.755225 0.456554 O\n0.504454 0.254533 0.982972 O\n0.501062 0.252233 0.526986 O\n0.498416 0.742966 0.056872 O\n0.497326 0.744999 0.454916 O\n",
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{
"id": "mp-755603",
"created_at": "2022-09-04T14:48:29.439191Z",
"structure_string": "K2 P2 W2 C2 O14\n1.0\n6.539530 0.000000 0.000000\n0.000000 5.341601 0.000000\n0.000000 0.431788 10.570475\nK P W C O\n2 2 2 2 14\ndirect\n0.606949 0.759855 0.790979 K\n0.106949 0.240145 0.209021 K\n0.725215 0.268145 0.564080 P\n0.225215 0.731855 0.435920 P\n0.223249 0.226541 0.651357 W\n0.723249 0.773459 0.348643 W\n0.262672 0.288685 0.887021 C\n0.762672 0.711315 0.112979 C\n0.790277 0.666645 0.001126 O\n0.245632 0.065120 0.837684 O\n0.250163 0.474103 0.791843 O\n0.911909 0.215125 0.652752 O\n0.538820 0.205329 0.651161 O\n0.229874 0.907061 0.547517 O\n0.717389 0.545464 0.519861 O\n0.217389 0.454536 0.480139 O\n0.729874 0.092939 0.452483 O\n0.038820 0.794671 0.348839 O\n0.411909 0.784875 0.347248 O\n0.750163 0.525897 0.208157 O\n0.745632 0.934880 0.162316 O\n0.290277 0.333355 0.998874 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.05958133040426532,
"volume": 369.2431815591862,
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"formula_full": "K2 P2 W2 C2 O14",
"formula_reduced": "KPWCO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
},
{
"id": "mp-1044088",
"created_at": "2022-09-04T14:48:29.470075Z",
"structure_string": "Bi12 O28\n1.0\n6.909348 0.000000 0.000000\n0.000000 7.939153 0.000000\n0.000000 0.000000 12.081792\nBi O\n12 28\ndirect\n0.241855 0.755314 0.037146 Bi\n0.741855 0.744686 0.962854 Bi\n0.758145 0.244686 0.537146 Bi\n0.258145 0.255314 0.462854 Bi\n0.243111 0.734486 0.750000 Bi\n0.743111 0.765514 0.250000 Bi\n0.756889 0.265514 0.250000 Bi\n0.256889 0.234485 0.750000 Bi\n0.741855 0.744686 0.537146 Bi\n0.241855 0.755314 0.462854 Bi\n0.258145 0.255314 0.037146 Bi\n0.758145 0.244686 0.962854 Bi\n0.561770 0.215462 0.108350 O\n0.061770 0.284538 0.891650 O\n0.438230 0.784538 0.608350 O\n0.938230 0.715462 0.391650 O\n0.438230 0.784538 0.891650 O\n0.938230 0.715462 0.108350 O\n0.561770 0.215462 0.391650 O\n0.061770 0.284538 0.608350 O\n0.949337 0.298841 0.107050 O\n0.449337 0.201159 0.892950 O\n0.050663 0.701159 0.607050 O\n0.550663 0.798841 0.392950 O\n0.050663 0.701159 0.892950 O\n0.550663 0.798841 0.107050 O\n0.949337 0.298841 0.392950 O\n0.449337 0.201159 0.607050 O\n0.152220 0.987430 0.750000 O\n0.652220 0.512570 0.250000 O\n0.847780 0.012570 0.250000 O\n0.347780 0.487430 0.750000 O\n0.316568 0.506991 0.416620 O\n0.816568 0.993009 0.583380 O\n0.683432 0.493009 0.916620 O\n0.183432 0.006991 0.083380 O\n0.683432 0.493009 0.583380 O\n0.183432 0.006991 0.416620 O\n0.316568 0.506991 0.083380 O\n0.816568 0.993009 0.916620 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 662.7390995317644,
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"formula_full": "Bi12 O28",
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"updated_at": "2021-11-28T01:39:40.342000Z",
"spacegroup": 62
},
{
"id": "mp-1147758",
"created_at": "2022-09-04T14:48:29.048938Z",
"structure_string": "Cu1 Cl2\n1.0\n4.520648 0.000000 0.000000\n0.000000 4.520648 0.000000\n0.000000 0.000000 4.317712\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Cu",
"density": 2.530237625537596,
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"volume": 88.2378778693036,
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"formula_full": "Cu1 Cl2",
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"energy": -9.95532838,
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"updated_at": "2021-11-28T01:39:41.561000Z",
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},
{
"id": "mp-1177906",
"created_at": "2022-09-04T14:48:29.444982Z",
"structure_string": "Li8 Ti12 Co4 O32\n1.0\n8.453153 0.000000 0.000000\n0.000000 8.453153 0.000000\n0.000000 0.000000 8.453153\nLi Ti Co O\n8 12 4 32\ndirect\n0.499462 0.499462 0.499462 Li\n0.750538 0.750538 0.750538 Li\n0.749462 0.249462 0.250538 Li\n0.000538 0.500538 0.999462 Li\n0.999462 0.000538 0.500538 Li\n0.250538 0.749462 0.249462 Li\n0.249462 0.250538 0.749462 Li\n0.500538 0.999462 0.000538 Li\n0.628214 0.621786 0.125000 Ti\n0.625000 0.871786 0.378214 Ti\n0.621786 0.125000 0.628214 Ti\n0.878214 0.875000 0.128214 Ti\n0.875000 0.128214 0.878214 Ti\n0.871786 0.378214 0.625000 Ti\n0.128214 0.878214 0.875000 Ti\n0.125000 0.628214 0.621786 Ti\n0.121786 0.375000 0.371786 Ti\n0.378214 0.625000 0.871786 Ti\n0.375000 0.371786 0.121786 Ti\n0.371786 0.121786 0.375000 Ti\n0.625000 0.375000 0.875000 Co\n0.875000 0.625000 0.375000 Co\n0.125000 0.125000 0.125000 Co\n0.375000 0.875000 0.625000 Co\n0.605676 0.624580 0.890275 O\n0.609725 0.394324 0.124580 O\n0.611845 0.111845 0.388155 O\n0.625420 0.644324 0.359725 O\n0.624580 0.890275 0.605676 O\n0.638155 0.861845 0.138155 O\n0.640275 0.125420 0.855676 O\n0.644324 0.359725 0.625420 O\n0.855676 0.640275 0.125420 O\n0.859725 0.874580 0.355676 O\n0.861845 0.138155 0.638155 O\n0.875420 0.109725 0.105676 O\n0.874580 0.355676 0.859725 O\n0.888155 0.888155 0.888155 O\n0.890275 0.605676 0.624580 O\n0.894324 0.375420 0.390275 O\n0.105676 0.875420 0.109725 O\n0.109725 0.105676 0.875420 O\n0.111845 0.388155 0.611845 O\n0.125420 0.855676 0.640275 O\n0.124580 0.609725 0.394324 O\n0.138155 0.638155 0.861845 O\n0.140275 0.374580 0.144324 O\n0.144324 0.140275 0.374580 O\n0.355676 0.859725 0.874580 O\n0.359725 0.625420 0.644324 O\n0.361845 0.361845 0.361845 O\n0.375420 0.390275 0.894324 O\n0.374580 0.144324 0.140275 O\n0.388155 0.611845 0.111845 O\n0.390275 0.894324 0.375420 O\n0.394324 0.124580 0.609725 O\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.09271112221508002,
"volume": 604.0267732935636,
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"formula_full": "Li8 Ti12 Co4 O32",
"formula_reduced": "Li2Ti3CoO8",
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"energy": -462.85624265,
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"updated_at": "2021-11-28T01:39:18.819000Z",
"spacegroup": 212
},
{
"id": "mp-1186945",
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"structure_string": "Sc2 Cu1 Ni1\n1.0\n0.000000 3.202860 3.202860\n3.202860 0.000000 3.202860\n3.202860 3.202860 0.000000\nSc Cu Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
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],
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"formula_full": "Sc2 Cu1 Ni1",
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{
"id": "mp-826679",
"created_at": "2022-09-04T14:48:29.466925Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.950949 0.801934 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.389397 0.866756 0.483039 Li\n0.633244 0.889397 0.733039 Li\n0.198066 0.049051 0.443185 Li\n0.801934 0.950949 0.943185 Li\n0.366756 0.110603 0.233039 Li\n0.610603 0.133244 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.049051 0.198066 0.556815 Li\n0.549051 0.301934 0.193185 Li\n0.866756 0.389397 0.516961 Li\n0.110603 0.366756 0.766961 Li\n0.352808 0.352808 0.000000 Li\n0.301934 0.549051 0.806815 Li\n0.698066 0.450949 0.306815 Li\n0.647192 0.647192 0.500000 Li\n0.889397 0.633244 0.266961 Li\n0.133244 0.610603 0.016961 Li\n0.450949 0.698066 0.693185 Li\n0.880625 0.880625 0.500000 Mn\n0.119375 0.119375 0.000000 Mn\n0.619375 0.380625 0.750000 Mn\n0.380625 0.619375 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.626123 0.878808 0.247286 Cr\n0.373877 0.121192 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.873877 0.378808 0.002714 Cr\n0.370930 0.370930 0.500000 Cr\n0.629070 0.629070 0.000000 Cr\n0.126123 0.621192 0.502714 Cr\n0.378808 0.873877 0.997286 Cr\n0.621192 0.126123 0.497286 Cr\n0.121192 0.373877 0.252714 Cr\n0.878808 0.626123 0.752714 Cr\n0.386055 0.877606 0.240287 O\n0.893186 0.862507 0.759675 O\n0.612737 0.866383 0.004728 O\n0.133245 0.854085 0.506015 O\n0.366383 0.887263 0.754728 O\n0.862507 0.893186 0.240325 O\n0.622394 0.886055 0.490287 O\n0.145915 0.866755 0.993985 O\n0.854085 0.133245 0.493985 O\n0.377606 0.113945 0.990287 O\n0.137493 0.106814 0.740325 O\n0.633617 0.112737 0.254728 O\n0.866755 0.145915 0.006015 O\n0.387263 0.133617 0.504728 O\n0.106814 0.137493 0.259675 O\n0.613945 0.122394 0.740287 O\n0.113945 0.377606 0.009713 O\n0.606814 0.362507 0.490325 O\n0.366755 0.354085 0.743985 O\n0.887263 0.366383 0.245272 O\n0.637493 0.393186 0.009675 O\n0.133617 0.387263 0.495272 O\n0.877606 0.386055 0.759713 O\n0.354085 0.366755 0.256015 O\n0.645915 0.633245 0.756015 O\n0.122394 0.613945 0.259713 O\n0.866383 0.612737 0.995272 O\n0.362507 0.606814 0.509675 O\n0.112737 0.633617 0.745272 O\n0.633245 0.645915 0.243985 O\n0.393186 0.637493 0.990325 O\n0.886055 0.622394 0.509713 O\n",
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],
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"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
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"energy": -501.9083443100001,
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"spacegroup": 92
},
{
"id": "mp-1101585",
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"structure_string": "Li3 Bi3 P6 O24\n1.0\n8.672309 0.006914 0.003528\n4.339712 7.514930 0.002273\n0.001809 0.005075 7.527837\nLi Bi P O\n3 3 6 24\ndirect\n0.997306 0.002058 0.494776 Li\n0.666572 0.665675 0.484255 Li\n0.332593 0.332983 0.514606 Li\n0.667109 0.666857 0.063225 Bi\n0.999635 0.000028 0.999805 Bi\n0.333779 0.333531 0.936945 Bi\n0.320046 0.038072 0.247844 P\n0.038350 0.641719 0.248514 P\n0.641744 0.320361 0.248255 P\n0.962319 0.358081 0.752773 P\n0.358387 0.679889 0.752396 P\n0.679871 0.961888 0.751695 P\n0.886210 0.592153 0.248452 O\n0.592543 0.521938 0.248269 O\n0.954905 0.847463 0.236836 O\n0.849161 0.439606 0.590794 O\n0.421442 0.727818 0.930174 O\n0.272466 0.149130 0.070010 O\n0.847568 0.197250 0.237952 O\n0.114158 0.407980 0.752203 O\n0.197779 0.954754 0.234799 O\n0.710786 0.848163 0.589866 O\n0.802577 0.044871 0.762048 O\n0.439457 0.711515 0.590191 O\n0.152579 0.801601 0.765615 O\n0.728259 0.851791 0.930321 O\n0.045673 0.152438 0.765080 O\n0.478033 0.114014 0.751624 O\n0.558641 0.289679 0.409483 O\n0.288293 0.150463 0.410093 O\n0.521945 0.885932 0.248269 O\n0.851647 0.420667 0.930959 O\n0.408530 0.478078 0.751862 O\n0.151109 0.559922 0.410207 O\n0.149184 0.579200 0.070428 O\n0.580234 0.272182 0.069520 O\n",
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"formula_full": "Li3 Bi3 P6 O24",
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