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{
"id": "mp-1180309",
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"structure_string": "Mn8 Al12\n1.0\n6.395072 0.000000 0.000000\n0.000000 6.395072 0.000000\n0.000000 0.000000 6.395072\nMn Al\n8 12\ndirect\n0.179105 0.820895 0.320895 Mn\n0.320895 0.179105 0.820895 Mn\n0.820895 0.320895 0.179105 Mn\n0.679105 0.679105 0.679105 Mn\n0.570895 0.429105 0.929105 Mn\n0.429105 0.929105 0.570895 Mn\n0.929105 0.570895 0.429105 Mn\n0.070895 0.070895 0.070895 Mn\n0.796406 0.953594 0.375000 Al\n0.703594 0.046406 0.875000 Al\n0.203594 0.453594 0.125000 Al\n0.296406 0.546406 0.625000 Al\n0.953594 0.375000 0.796406 Al\n0.046406 0.875000 0.703594 Al\n0.453594 0.125000 0.203594 Al\n0.546406 0.625000 0.296406 Al\n0.375000 0.796406 0.953594 Al\n0.875000 0.703594 0.046406 Al\n0.125000 0.203594 0.453594 Al\n0.625000 0.296406 0.546406 Al\n",
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{
"id": "mp-542662",
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"structure_string": "Ga8 Te8 Cl28\n1.0\n11.412309 0.000000 0.000000\n0.000000 9.626952 0.000000\n0.000000 1.037106 13.741788\nGa Te Cl\n8 8 28\ndirect\n0.581833 0.260020 0.157790 Ga\n0.081833 0.739980 0.342210 Ga\n0.418167 0.739980 0.842210 Ga\n0.918167 0.260020 0.657790 Ga\n0.679550 0.877826 0.204614 Ga\n0.179550 0.122174 0.295386 Ga\n0.320450 0.122174 0.795386 Ga\n0.820450 0.877826 0.704614 Ga\n0.845248 0.565517 0.964766 Te\n0.345248 0.434483 0.535234 Te\n0.154752 0.434483 0.035234 Te\n0.654752 0.565517 0.464766 Te\n0.935293 0.324593 0.050154 Te\n0.435293 0.675407 0.449846 Te\n0.064707 0.675407 0.949846 Te\n0.564707 0.324593 0.550154 Te\n0.421610 0.364342 0.194205 Cl\n0.921610 0.635658 0.305795 Cl\n0.578390 0.635658 0.805795 Cl\n0.078390 0.364342 0.694205 Cl\n0.646196 0.318431 0.009161 Cl\n0.146196 0.681569 0.490839 Cl\n0.353804 0.681569 0.990839 Cl\n0.853804 0.318431 0.509161 Cl\n0.721829 0.271165 0.262917 Cl\n0.221829 0.728835 0.237083 Cl\n0.278171 0.728835 0.737083 Cl\n0.778171 0.271165 0.762917 Cl\n0.527797 0.027427 0.146703 Cl\n0.027797 0.972573 0.353297 Cl\n0.472203 0.972573 0.853297 Cl\n0.972203 0.027427 0.646703 Cl\n0.669233 0.887758 0.363993 Cl\n0.169233 0.112242 0.136007 Cl\n0.330767 0.112242 0.636007 Cl\n0.830767 0.887758 0.863993 Cl\n0.836598 0.957249 0.132369 Cl\n0.336598 0.042751 0.367631 Cl\n0.163402 0.042751 0.867631 Cl\n0.663402 0.957249 0.632369 Cl\n0.622726 0.676262 0.163041 Cl\n0.122726 0.323738 0.336959 Cl\n0.377274 0.323738 0.836959 Cl\n0.877274 0.676262 0.663041 Cl\n",
"nsites": 44,
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"elements": [
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"volume": 1509.7518580454907,
"volume_molar": 20.663495913230644,
"formula_full": "Ga8 Te8 Cl28",
"formula_reduced": "Ga2Te2Cl7",
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"energy": -157.95283161,
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"spacegroup": 14
},
{
"id": "mp-1105220",
"created_at": "2022-09-04T14:44:10.665961Z",
"structure_string": "Ca1 Cu3 Ir4 O12\n1.0\n-3.764566 3.764566 3.764566\n3.764566 -3.764566 3.764566\n3.764566 3.764566 -3.764566\nCa Cu Ir O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.694660 0.830950 0.525610 O\n0.694660 0.169050 0.863709 O\n0.305340 0.830950 0.136291 O\n0.305340 0.169050 0.474390 O\n0.830950 0.525610 0.694660 O\n0.169050 0.863709 0.694660 O\n0.830950 0.136291 0.305340 O\n0.169050 0.474390 0.305340 O\n0.525610 0.694660 0.830950 O\n0.863709 0.694660 0.169050 O\n0.136291 0.305340 0.830950 O\n0.474390 0.305340 0.169050 O\n",
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"O"
],
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"formula_full": "Ca1 Cu3 Ir4 O12",
"formula_reduced": "CaCu3(IrO3)4",
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"energy": -135.22268332,
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"spacegroup": 204
},
{
"id": "mp-2650",
"created_at": "2022-09-04T14:44:10.688987Z",
"structure_string": "P16 S28\n1.0\n18.731907 0.000000 0.000000\n0.000000 7.503312 0.000000\n0.000000 6.458647 9.702002\nP S\n16 28\ndirect\n0.623779 0.397790 0.285216 P\n0.123779 0.602210 0.214784 P\n0.376221 0.602210 0.714784 P\n0.876221 0.397790 0.785216 P\n0.704361 0.111587 0.348793 P\n0.204361 0.888413 0.151207 P\n0.295639 0.888413 0.651207 P\n0.795639 0.111587 0.848793 P\n0.546161 0.022121 0.261462 P\n0.046161 0.977879 0.238538 P\n0.453839 0.977879 0.738538 P\n0.953839 0.022121 0.761462 P\n0.669943 0.388337 0.014614 P\n0.169943 0.611663 0.485386 P\n0.330057 0.611663 0.985386 P\n0.830057 0.388337 0.514614 P\n0.582243 0.182265 0.053140 S\n0.082243 0.817735 0.446860 S\n0.417757 0.817735 0.946860 S\n0.917757 0.182265 0.553140 S\n0.467492 0.840248 0.283969 S\n0.967492 0.159752 0.216031 S\n0.532508 0.159752 0.716031 S\n0.032508 0.840248 0.783969 S\n0.696696 0.526727 0.823180 S\n0.196696 0.473273 0.676820 S\n0.303304 0.473273 0.176820 S\n0.803304 0.526727 0.323180 S\n0.523075 0.253880 0.305407 S\n0.023075 0.746120 0.194593 S\n0.476925 0.746120 0.694593 S\n0.976925 0.253880 0.805407 S\n0.633399 0.859889 0.394464 S\n0.133399 0.140111 0.105536 S\n0.366601 0.140111 0.605536 S\n0.866601 0.859889 0.894464 S\n0.752266 0.210901 0.156980 S\n0.252266 0.789099 0.343020 S\n0.247734 0.789099 0.843020 S\n0.747734 0.210901 0.656980 S\n0.642061 0.603984 0.069854 S\n0.142061 0.396016 0.430146 S\n0.357939 0.396016 0.930146 S\n0.857939 0.603984 0.569854 S\n",
"nsites": 44,
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"elements": [
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],
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"density": 1.6967919896185686,
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"volume": 1363.629406774882,
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"formula_full": "P16 S28",
"formula_reduced": "P4S7",
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"energy": -224.37354972,
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"spacegroup": 14
},
{
"id": "mp-1197055",
"created_at": "2022-09-04T14:44:10.507878Z",
"structure_string": "Cd2 H24 C8 I4 N8 O8\n1.0\n-6.706362 0.000000 -4.329453\n6.706362 0.000000 -4.329453\n0.000000 -14.048134 4.329453\nCd H C I N O\n2 24 8 4 8 8\ndirect\n0.806708 0.306708 0.500000 Cd\n0.556708 0.556708 0.000000 Cd\n0.482490 0.996011 0.735211 H\n0.260800 0.747278 0.264789 H\n0.246011 0.232490 0.235211 H\n0.997278 0.010800 0.764789 H\n0.702268 0.062790 0.810871 H\n0.251919 0.891397 0.189129 H\n0.312790 0.452268 0.310871 H\n0.141397 0.001919 0.689129 H\n0.386265 0.628045 0.515249 H\n0.112796 0.871016 0.484751 H\n0.878045 0.136265 0.015249 H\n0.121016 0.862796 0.984751 H\n0.532514 0.800348 0.464645 H\n0.335703 0.067869 0.535355 H\n0.050348 0.282514 0.964645 H\n0.317869 0.085703 0.035355 H\n0.868172 0.211321 0.708081 H\n0.503239 0.160091 0.291919 H\n0.461321 0.618172 0.208081 H\n0.410091 0.253239 0.791919 H\n0.735182 0.665151 0.453172 H\n0.211979 0.282010 0.546828 H\n0.915151 0.485182 0.953172 H\n0.532010 0.961979 0.046828 H\n0.711539 0.146526 0.686091 C\n0.460435 0.025448 0.313909 C\n0.396526 0.461539 0.186091 C\n0.275448 0.210435 0.813909 C\n0.612561 0.592346 0.482123 C\n0.110223 0.130439 0.517877 C\n0.842346 0.362561 0.982123 C\n0.380439 0.860223 0.017877 C\n0.114608 0.583092 0.653731 I\n0.929361 0.460877 0.346269 I\n0.833092 0.864608 0.153731 I\n0.710877 0.679361 0.846269 I\n0.626156 0.071724 0.751030 N\n0.320694 0.875127 0.248970 N\n0.321724 0.376156 0.251030 N\n0.125127 0.070694 0.748970 N\n0.498077 0.676149 0.484832 N\n0.191317 0.013245 0.515168 N\n0.926149 0.248077 0.984832 N\n0.263245 0.941317 0.015168 N\n0.626181 0.146754 0.607189 O\n0.539565 0.018992 0.392811 O\n0.396754 0.376181 0.107189 O\n0.268992 0.289565 0.892811 O\n0.584110 0.442258 0.507170 O\n0.935088 0.076939 0.492830 O\n0.692258 0.334110 0.007170 O\n0.326939 0.685088 0.992830 O\n",
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],
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"formula_full": "Cd2 H24 C8 I4 N8 O8",
"formula_reduced": "CdH12C4I2(NO)4",
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"energy": -307.42318478,
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"spacegroup": 43
},
{
"id": "mp-1199091",
"created_at": "2022-09-04T14:44:10.685177Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.940908 0.000000 0.000000\n0.000000 6.940908 0.000000\n0.000000 0.000000 14.695267\nLi B H O\n12 20 8 40\ndirect\n0.364831 0.351807 0.092939 Li\n0.635169 0.648193 0.592939 Li\n0.851807 0.135169 0.342939 Li\n0.148193 0.864831 0.842939 Li\n0.648193 0.635169 0.407061 Li\n0.351807 0.364831 0.907061 Li\n0.135169 0.851807 0.657061 Li\n0.864831 0.148193 0.157061 Li\n0.305654 0.694346 0.250000 Li\n0.694346 0.305654 0.750000 Li\n0.194346 0.194346 0.500000 Li\n0.805654 0.805654 0.000000 Li\n0.256838 0.997358 0.142251 B\n0.743162 0.002642 0.642251 B\n0.497358 0.243162 0.392251 B\n0.502642 0.756838 0.892251 B\n0.002642 0.743162 0.357749 B\n0.997358 0.256838 0.857749 B\n0.243162 0.497358 0.607749 B\n0.756838 0.502642 0.107749 B\n0.257046 0.238956 0.272160 B\n0.742954 0.761044 0.772160 B\n0.738956 0.242954 0.522160 B\n0.261044 0.757046 0.022160 B\n0.761044 0.742954 0.227840 B\n0.238956 0.257046 0.727840 B\n0.242954 0.738956 0.477840 B\n0.757046 0.261044 0.977840 B\n0.563708 0.436292 0.250000 B\n0.436292 0.563708 0.750000 B\n0.936292 0.936292 0.500000 B\n0.063708 0.063708 0.000000 B\n0.014947 0.401583 0.266104 H\n0.985053 0.598417 0.766104 H\n0.901583 0.485053 0.516104 H\n0.098417 0.514947 0.016104 H\n0.598417 0.985053 0.233896 H\n0.401583 0.014947 0.733896 H\n0.485053 0.901583 0.483896 H\n0.514947 0.098417 0.983896 H\n0.280925 0.807498 0.119878 O\n0.719075 0.192502 0.619878 O\n0.307498 0.219075 0.369878 O\n0.692502 0.780925 0.869878 O\n0.192502 0.719075 0.380122 O\n0.807498 0.280925 0.880122 O\n0.219075 0.307498 0.630122 O\n0.780925 0.692502 0.130122 O\n0.357677 0.404549 0.231013 O\n0.642323 0.595451 0.731013 O\n0.904549 0.142323 0.481013 O\n0.095451 0.857677 0.981013 O\n0.595451 0.642323 0.268987 O\n0.404549 0.357677 0.768987 O\n0.142323 0.904549 0.518987 O\n0.857677 0.095451 0.018987 O\n0.676192 0.371320 0.168026 O\n0.323808 0.628680 0.668026 O\n0.871320 0.823808 0.418026 O\n0.128680 0.176192 0.918026 O\n0.628680 0.323808 0.331974 O\n0.371320 0.676192 0.831974 O\n0.823808 0.871320 0.581974 O\n0.176192 0.128680 0.081974 O\n0.315538 0.053312 0.227553 O\n0.684462 0.946688 0.727553 O\n0.553312 0.184462 0.477553 O\n0.446688 0.815538 0.977553 O\n0.946688 0.684462 0.272447 O\n0.053312 0.315538 0.772447 O\n0.184462 0.553312 0.522447 O\n0.815538 0.446688 0.022447 O\n0.045815 0.263014 0.262443 O\n0.954185 0.736986 0.762443 O\n0.763014 0.454185 0.512443 O\n0.236986 0.545815 0.012443 O\n0.736986 0.954185 0.237557 O\n0.263014 0.045815 0.737557 O\n0.454185 0.763014 0.487557 O\n0.545815 0.236986 0.987557 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "B-H-Li-O",
"density": 2.222500528440691,
"density_atomic": 0.11300038673206515,
"volume": 707.9621788347304,
"volume_molar": 5.329309867123799,
"formula_full": "Li12 B20 H8 O40",
"formula_reduced": "Li3B5(HO5)2",
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"energy": -587.68259111,
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"updated_at": "2021-11-28T01:36:26.564000Z",
"spacegroup": 96
},
{
"id": "mp-542434",
"created_at": "2022-09-04T14:44:10.329867Z",
"structure_string": "Sr4 Y2 Co2 Cu4 O14\n1.0\n-2.713291 2.744460 11.577435\n2.713291 -2.744460 11.577435\n2.713291 2.744460 -11.577435\nSr Y Co Cu O\n4 2 2 4 14\ndirect\n0.640565 0.639127 0.974798 Sr\n0.359435 0.334233 0.998561 Sr\n0.164328 0.139127 0.998561 Sr\n0.835672 0.834233 0.974798 Sr\n0.000000 0.986661 0.986661 Y\n0.500000 0.486661 0.986661 Y\n0.185546 0.769808 0.455354 Co\n0.814454 0.269808 0.584261 Co\n0.573109 0.056728 0.485772 Cu\n0.426891 0.912663 0.483619 Cu\n0.070956 0.556728 0.483619 Cu\n0.929044 0.412663 0.485772 Cu\n0.862370 0.629003 0.991372 O\n0.137630 0.129003 0.766633 O\n0.317417 0.301948 0.495301 O\n0.682583 0.177884 0.984531 O\n0.306647 0.801948 0.984531 O\n0.693353 0.677884 0.495301 O\n0.810117 0.796758 0.477691 O\n0.189883 0.667574 0.986641 O\n0.819067 0.296758 0.986641 O\n0.180933 0.167574 0.477691 O\n0.211356 0.641095 0.500224 O\n0.788644 0.288868 0.429740 O\n0.640872 0.141095 0.429740 O\n0.359128 0.788868 0.500224 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Sr4 Y2 Co2 Cu4 O14",
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