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{
"id": "mp-1045720",
"created_at": "2022-09-04T14:48:31.101108Z",
"structure_string": "Zn2 Cr4 O12\n1.0\n5.007226 0.000000 0.000000\n0.000000 5.366690 0.000000\n0.000000 0.000000 7.193667\nZn Cr O\n2 4 12\ndirect\n0.531733 0.289935 0.500000 Zn\n0.031733 0.710065 0.000000 Zn\n0.528408 0.761975 0.738204 Cr\n0.028408 0.238025 0.761796 Cr\n0.028408 0.238025 0.238204 Cr\n0.528408 0.761975 0.261796 Cr\n0.700447 0.041789 0.313437 O\n0.200447 0.958211 0.186563 O\n0.748476 0.512082 0.684180 O\n0.248476 0.487918 0.815820 O\n0.248476 0.487918 0.184180 O\n0.748476 0.512082 0.315820 O\n0.200447 0.958211 0.813437 O\n0.700447 0.041789 0.686563 O\n0.145826 0.238983 0.500000 O\n0.645826 0.761017 0.000000 O\n0.378695 0.745626 0.500000 O\n0.878695 0.254374 0.000000 O\n",
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"formula_full": "Zn2 Cr4 O12",
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{
"id": "mp-1190788",
"created_at": "2022-09-04T14:48:31.100821Z",
"structure_string": "Ta4 Te16 Rh4\n1.0\n3.782412 0.000000 0.000000\n0.000000 12.790703 0.000000\n0.000000 0.000000 13.569759\nTa Te Rh\n4 16 4\ndirect\n0.500000 0.946984 0.503728 Ta\n0.000000 0.053016 0.003728 Ta\n0.500000 0.731571 0.991743 Ta\n0.000000 0.268429 0.491743 Ta\n0.500000 0.933548 0.892628 Te\n0.000000 0.066452 0.392628 Te\n0.500000 0.808438 0.356304 Te\n0.000000 0.191562 0.856304 Te\n0.500000 0.652844 0.591474 Te\n0.000000 0.347156 0.091474 Te\n0.500000 0.589376 0.135760 Te\n0.000000 0.410624 0.635760 Te\n0.500000 0.434692 0.899927 Te\n0.000000 0.565308 0.399927 Te\n0.500000 0.324287 0.350161 Te\n0.000000 0.675713 0.850161 Te\n0.500000 0.150207 0.605713 Te\n0.000000 0.849793 0.105713 Te\n0.500000 0.109222 0.144767 Te\n0.000000 0.890778 0.644767 Te\n0.500000 0.464611 0.499383 Rh\n0.000000 0.535389 0.999383 Rh\n0.500000 0.246245 0.992412 Rh\n0.000000 0.753755 0.492412 Rh\n",
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"elements": [
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],
"chemical_system": "Rh-Ta-Te",
"density": 8.03586770657359,
"density_atomic": 0.03655744705130358,
"volume": 656.5009850474282,
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"formula_full": "Ta4 Te16 Rh4",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:39:46.392000Z",
"spacegroup": 31
},
{
"id": "mp-1199443",
"created_at": "2022-09-04T14:48:31.099379Z",
"structure_string": "Sn8 H48 C8 N24 Cl24\n1.0\n7.953218 0.000000 0.000000\n0.000000 12.396789 0.000000\n0.000000 0.000000 18.290690\nSn H C N Cl\n8 48 8 24 24\ndirect\n0.674017 0.761541 0.380946 Sn\n0.174017 0.738459 0.619054 Sn\n0.325983 0.261541 0.119054 Sn\n0.825983 0.238459 0.880946 Sn\n0.325983 0.238459 0.619054 Sn\n0.825983 0.261541 0.380946 Sn\n0.674017 0.738459 0.880946 Sn\n0.174017 0.761541 0.119054 Sn\n0.020025 0.939484 0.302912 H\n0.520025 0.560516 0.697088 H\n0.979975 0.439484 0.197088 H\n0.479975 0.060516 0.802912 H\n0.979975 0.060516 0.697088 H\n0.479975 0.439484 0.302912 H\n0.020025 0.560516 0.802912 H\n0.520025 0.939484 0.197088 H\n0.105797 0.050067 0.258645 H\n0.605797 0.449933 0.741355 H\n0.894203 0.550067 0.241355 H\n0.394203 0.949933 0.758645 H\n0.894203 0.949933 0.741355 H\n0.394203 0.550067 0.258645 H\n0.105797 0.449933 0.758645 H\n0.605797 0.050067 0.241355 H\n0.295898 0.165130 0.321682 H\n0.795898 0.334870 0.678318 H\n0.704102 0.665130 0.178318 H\n0.204102 0.834870 0.821682 H\n0.704102 0.834870 0.678318 H\n0.204102 0.665130 0.321682 H\n0.295898 0.334870 0.821682 H\n0.795898 0.165130 0.178318 H\n0.371986 0.125966 0.406764 H\n0.871986 0.374034 0.593236 H\n0.628014 0.625966 0.093236 H\n0.128014 0.874034 0.906764 H\n0.628014 0.874034 0.593236 H\n0.128014 0.625966 0.406764 H\n0.371986 0.374034 0.906764 H\n0.871986 0.125966 0.093236 H\n0.092757 0.902976 0.425272 H\n0.592757 0.597024 0.574728 H\n0.907243 0.402976 0.074728 H\n0.407243 0.097024 0.925272 H\n0.907243 0.097024 0.574728 H\n0.407243 0.402976 0.425272 H\n0.092757 0.597024 0.925272 H\n0.592757 0.902976 0.074728 H\n0.262796 0.971828 0.463468 H\n0.762796 0.528172 0.536532 H\n0.737204 0.471828 0.036532 H\n0.237204 0.028172 0.963468 H\n0.737204 0.028172 0.536532 H\n0.237204 0.471828 0.463468 H\n0.262796 0.528172 0.963468 H\n0.762796 0.971828 0.036532 H\n0.188724 0.027411 0.363292 C\n0.688724 0.472589 0.636708 C\n0.811276 0.527411 0.136708 C\n0.311276 0.972589 0.863292 C\n0.811276 0.972589 0.636708 C\n0.311276 0.527411 0.363292 C\n0.188724 0.472589 0.863292 C\n0.688724 0.027411 0.136708 C\n0.086373 0.009945 0.306300 N\n0.586373 0.490055 0.693700 N\n0.913627 0.509945 0.193700 N\n0.413627 0.990055 0.806300 N\n0.913627 0.990055 0.693700 N\n0.413627 0.509945 0.306300 N\n0.086373 0.490055 0.806300 N\n0.586373 0.009945 0.193700 N\n0.296373 0.110300 0.362937 N\n0.796373 0.389700 0.637063 N\n0.703627 0.610300 0.137063 N\n0.203627 0.889700 0.862937 N\n0.703627 0.889700 0.637063 N\n0.203627 0.610300 0.362937 N\n0.296373 0.389700 0.862937 N\n0.796373 0.110300 0.137063 N\n0.182759 0.960973 0.420773 N\n0.682759 0.539027 0.579227 N\n0.817241 0.460973 0.079227 N\n0.317241 0.039027 0.920773 N\n0.817241 0.039027 0.579227 N\n0.317241 0.460973 0.420773 N\n0.182759 0.539027 0.920773 N\n0.682759 0.960973 0.079227 N\n0.888628 0.768941 0.272880 Cl\n0.388628 0.731059 0.727120 Cl\n0.111372 0.268941 0.227120 Cl\n0.611372 0.231059 0.772880 Cl\n0.111372 0.231059 0.727120 Cl\n0.611372 0.268941 0.272880 Cl\n0.888628 0.731059 0.772880 Cl\n0.388628 0.768941 0.227120 Cl\n0.672961 0.963173 0.393821 Cl\n0.172961 0.536827 0.606179 Cl\n0.327039 0.463173 0.106179 Cl\n0.827039 0.036827 0.893821 Cl\n0.327039 0.036827 0.606179 Cl\n0.827039 0.463173 0.393821 Cl\n0.672961 0.536827 0.893821 Cl\n0.172961 0.963173 0.106179 Cl\n0.917707 0.746829 0.473255 Cl\n0.417707 0.753171 0.526745 Cl\n0.082293 0.246829 0.026745 Cl\n0.582293 0.253171 0.973255 Cl\n0.082293 0.253171 0.526745 Cl\n0.582293 0.246829 0.473255 Cl\n0.917707 0.753171 0.973255 Cl\n0.417707 0.746829 0.026745 Cl\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 2.1005178482844475,
"density_atomic": 0.062106325828791546,
"volume": 1803.3589735891044,
"volume_molar": 9.69650141050242,
"formula_full": "Sn8 H48 C8 N24 Cl24",
"formula_reduced": "SnH6C(NCl)3",
"formula_anonymous": "ABC3D3E6",
"energy": -598.27103458,
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"updated_at": "2021-11-28T01:39:53.132000Z",
"spacegroup": 61
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{
"id": "mp-777041",
"created_at": "2022-09-04T14:48:31.077344Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n2.906946 5.102386 0.032152\n-8.785190 5.140057 0.040311\n-0.008878 0.063584 9.689407\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.506505 0.170892 0.899135 Li\n0.007754 0.670636 0.897753 Li\n0.001785 0.998930 0.994128 Li\n0.502037 0.496548 0.994885 Li\n0.000415 0.996520 0.492544 Li\n0.499145 0.495794 0.493019 Li\n0.499143 0.833443 0.394268 Li\n0.999789 0.332120 0.392215 Li\n0.246310 0.582507 0.215680 Mn\n0.744646 0.915628 0.715250 Mn\n0.246019 0.414827 0.716715 Mn\n0.743149 0.087679 0.213957 Mn\n0.503226 0.668281 0.714707 Mn\n0.001331 0.168309 0.714087 Mn\n0.496110 0.328623 0.214939 Co\n0.000067 0.832101 0.214562 Co\n0.253874 0.087518 0.214402 Co\n0.752963 0.582643 0.214009 Co\n0.254451 0.914790 0.714170 Co\n0.755281 0.414079 0.715359 Co\n0.491788 0.164724 0.489186 Sn\n0.998191 0.662386 0.492218 Sn\n0.496463 0.836994 0.991975 Sn\n0.000408 0.335292 0.993236 Sn\n0.500106 0.338571 0.605717 O\n0.000681 0.838780 0.604977 O\n0.274069 0.241022 0.330241 O\n0.778558 0.741546 0.337881 O\n0.499717 0.167881 0.112250 O\n0.014334 0.662981 0.107537 O\n0.997241 0.008154 0.307091 O\n0.491327 0.494441 0.307154 O\n0.996416 0.999136 0.806377 O\n0.497867 0.498951 0.807458 O\n0.233345 0.075749 0.598077 O\n0.735288 0.574443 0.598558 O\n0.720800 0.242155 0.331999 O\n0.233998 0.732767 0.338817 O\n0.497551 0.017593 0.328566 O\n0.010338 0.514383 0.335061 O\n0.237304 0.924392 0.104952 O\n0.736558 0.419585 0.104274 O\n0.746320 0.068847 0.593257 O\n0.249200 0.568180 0.598246 O\n0.495056 0.986645 0.827534 O\n0.995848 0.485265 0.829701 O\n0.276554 0.763935 0.836371 O\n0.777750 0.262233 0.837651 O\n0.504660 0.833480 0.612236 O\n0.005128 0.333556 0.612719 O\n0.752221 0.928343 0.101794 O\n0.261616 0.422102 0.104154 O\n0.743431 0.772996 0.845356 O\n0.244224 0.271718 0.845598 O\n0.492821 0.660442 0.100218 O\n0.999122 0.158764 0.101455 O\n",
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"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
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"spacegroup": 1
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{
"id": "mp-1228832",
"created_at": "2022-09-04T14:48:31.076679Z",
"structure_string": "Al1 Ni6 Ge1\n1.0\n3.552167 0.000000 0.000000\n0.000000 3.552167 0.000000\n0.000000 0.000000 7.103399\nAl Ni Ge\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.249865 Ni\n0.500000 0.000000 0.750135 Ni\n0.000000 0.500000 0.249865 Ni\n0.000000 0.500000 0.750135 Ni\n0.000000 0.000000 0.500000 Ge\n",
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{
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"structure_string": "Li8 Ni4 B4 O16\n1.0\n4.751549 0.000000 0.000000\n0.000000 6.100600 0.000000\n0.000000 0.000000 10.057957\nLi Ni B O\n8 4 4 16\ndirect\n0.757846 0.505912 0.659683 Li\n0.754372 0.738962 0.423177 Li\n0.754372 0.761038 0.923177 Li\n0.757846 0.994088 0.159683 Li\n0.257846 0.005912 0.840317 Li\n0.254372 0.238962 0.076823 Li\n0.254372 0.261038 0.576823 Li\n0.257846 0.494088 0.340317 Li\n0.259932 0.515724 0.838304 Ni\n0.259932 0.984276 0.338304 Ni\n0.759932 0.015724 0.661696 Ni\n0.759932 0.484276 0.161696 Ni\n0.264676 0.739374 0.091396 B\n0.264676 0.760626 0.591396 B\n0.764676 0.239374 0.408604 B\n0.764676 0.260626 0.908604 B\n0.150289 0.539051 0.156360 O\n0.165738 0.556013 0.658633 O\n0.173192 0.749139 0.448872 O\n0.577103 0.731916 0.099503 O\n0.577103 0.768084 0.599503 O\n0.173192 0.750861 0.948872 O\n0.165738 0.943987 0.158633 O\n0.150289 0.960949 0.656360 O\n0.650289 0.039051 0.343640 O\n0.665738 0.056013 0.841367 O\n0.673192 0.249139 0.051128 O\n0.077103 0.231916 0.400497 O\n0.077103 0.268084 0.900497 O\n0.673192 0.250861 0.551128 O\n0.665738 0.443987 0.341367 O\n0.650289 0.460949 0.843640 O\n",
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"spacegroup": 33
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{
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"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.081092 -2.935313 0.000000\n5.081092 2.935313 0.000000\n3.385381 0.000000 4.792991\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.750004 0.265232 0.750004 O\n0.249996 0.734768 0.249996 O\n0.734768 0.249996 0.249996 O\n0.257095 0.257095 0.257095 O\n0.742905 0.742905 0.742905 O\n0.265232 0.750004 0.750004 O\n0.249996 0.249996 0.734768 O\n0.750004 0.750004 0.265232 O\n",
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"formula_full": "Li3 Mg1 Ni4 O8",
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{
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