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{
"id": "mp-36884",
"created_at": "2022-09-04T14:47:58.843377Z",
"structure_string": "Mn4 Sn2 O8\n1.0\n3.155582 5.465651 0.000009\n3.182209 1.806518 5.233128\n3.229847 -5.508529 0.002284\nMn Sn O\n4 2 8\ndirect\n0.000010 0.015720 0.015738 Mn\n0.499984 0.234280 0.234251 Mn\n0.749968 0.625018 0.624996 Mn\n0.250043 0.624988 0.625008 Mn\n0.750002 0.624998 0.125005 Sn\n0.249998 0.125002 0.625002 Sn\n0.773876 0.375856 0.375856 O\n0.226122 0.375857 0.375856 O\n0.273879 0.874142 0.874146 O\n0.726122 0.874143 0.874145 O\n0.764750 0.837976 0.367478 O\n0.235248 0.367477 0.837977 O\n0.264746 0.882525 0.412019 O\n0.735253 0.412019 0.882523 O\n",
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{
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"structure_string": "Li8 Cr12 Co4 O32\n1.0\n8.241731 0.000000 0.000000\n0.000000 8.241731 0.000000\n0.000000 0.000000 8.241731\nLi Cr Co O\n8 12 4 32\ndirect\n0.998605 0.998605 0.998605 Li\n0.251395 0.251395 0.251395 Li\n0.248605 0.748605 0.751395 Li\n0.501395 0.001395 0.498605 Li\n0.498605 0.501395 0.001395 Li\n0.751395 0.248605 0.748605 Li\n0.748605 0.751395 0.248605 Li\n0.001395 0.498605 0.501395 Li\n0.126747 0.123253 0.625000 Cr\n0.125000 0.373253 0.876747 Cr\n0.123253 0.625000 0.126747 Cr\n0.376747 0.375000 0.626747 Cr\n0.375000 0.626747 0.376747 Cr\n0.373253 0.876747 0.125000 Cr\n0.626747 0.376747 0.375000 Cr\n0.625000 0.126747 0.123253 Cr\n0.623253 0.875000 0.873253 Cr\n0.876747 0.125000 0.373253 Cr\n0.875000 0.873253 0.623253 Cr\n0.873253 0.623253 0.875000 Cr\n0.125000 0.875000 0.375000 Co\n0.375000 0.125000 0.875000 Co\n0.625000 0.625000 0.625000 Co\n0.875000 0.375000 0.125000 Co\n0.113362 0.111255 0.387841 O\n0.112159 0.886638 0.611255 O\n0.107204 0.607204 0.892796 O\n0.138745 0.136638 0.862159 O\n0.111255 0.387841 0.113362 O\n0.142796 0.357204 0.642796 O\n0.137841 0.638745 0.363362 O\n0.136638 0.862159 0.138745 O\n0.363362 0.137841 0.638745 O\n0.362159 0.361255 0.863362 O\n0.357204 0.642796 0.142796 O\n0.388745 0.612159 0.613362 O\n0.361255 0.863362 0.362159 O\n0.392796 0.392796 0.392796 O\n0.387841 0.113362 0.111255 O\n0.386638 0.888745 0.887841 O\n0.613362 0.388745 0.612159 O\n0.612159 0.613362 0.388745 O\n0.607204 0.892796 0.107204 O\n0.638745 0.363362 0.137841 O\n0.611255 0.112159 0.886638 O\n0.642796 0.142796 0.357204 O\n0.637841 0.861255 0.636638 O\n0.636638 0.637841 0.861255 O\n0.863362 0.362159 0.361255 O\n0.862159 0.138745 0.136638 O\n0.857204 0.857204 0.857204 O\n0.888745 0.887841 0.386638 O\n0.861255 0.636638 0.637841 O\n0.892796 0.107204 0.607204 O\n0.887841 0.386638 0.888745 O\n0.886638 0.611255 0.112159 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 4.233280434163874,
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"volume": 559.8288903120305,
"volume_molar": 6.020300676738657,
"formula_full": "Li8 Cr12 Co4 O32",
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"energy": -431.20586923,
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"updated_at": "2021-11-28T01:38:25.411000Z",
"spacegroup": 212
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{
"id": "mp-23375",
"created_at": "2022-09-04T14:47:58.853672Z",
"structure_string": "P12 N12 Cl24\n1.0\n6.553794 0.000000 0.000000\n0.000000 13.750480 0.000000\n0.000000 0.000000 14.740032\nP N Cl\n12 12 24\ndirect\n0.937979 0.350925 0.905485 P\n0.437979 0.649075 0.594515 P\n0.062021 0.850925 0.094515 P\n0.562021 0.149075 0.405485 P\n0.062021 0.649075 0.094515 P\n0.562021 0.350925 0.405485 P\n0.937979 0.149075 0.905485 P\n0.437979 0.850925 0.594515 P\n0.909825 0.750000 0.946194 P\n0.409825 0.250000 0.553806 P\n0.090175 0.250000 0.053806 P\n0.590175 0.750000 0.446194 P\n0.043862 0.349881 0.002802 N\n0.543863 0.650119 0.497198 N\n0.956137 0.849881 0.997198 N\n0.456137 0.150119 0.502802 N\n0.956137 0.650119 0.997198 N\n0.456137 0.349881 0.502802 N\n0.043862 0.150119 0.002802 N\n0.543863 0.849881 0.497198 N\n0.103390 0.750000 0.144768 N\n0.603390 0.250000 0.355232 N\n0.896610 0.250000 0.855232 N\n0.396610 0.750000 0.644768 N\n0.442163 0.750000 0.326096 Cl\n0.942163 0.250000 0.173904 Cl\n0.557837 0.250000 0.673904 Cl\n0.057837 0.750000 0.826096 Cl\n0.883626 0.750000 0.405936 Cl\n0.383626 0.250000 0.094064 Cl\n0.116374 0.250000 0.594064 Cl\n0.616374 0.750000 0.905936 Cl\n0.172323 0.924768 0.586394 Cl\n0.672323 0.075232 0.913606 Cl\n0.827677 0.424768 0.413606 Cl\n0.327677 0.575232 0.086394 Cl\n0.827677 0.075232 0.413606 Cl\n0.327677 0.924768 0.086394 Cl\n0.172323 0.575232 0.586394 Cl\n0.672323 0.424768 0.913606 Cl\n0.602039 0.936486 0.677864 Cl\n0.102039 0.063514 0.822136 Cl\n0.397961 0.436486 0.322136 Cl\n0.897961 0.563514 0.177864 Cl\n0.397961 0.063514 0.322136 Cl\n0.897961 0.936486 0.177864 Cl\n0.602039 0.563514 0.677864 Cl\n0.102039 0.436486 0.822136 Cl\n",
"nsites": 48,
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"elements": [
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"N",
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],
"chemical_system": "Cl-N-P",
"density": 1.7384170631997977,
"density_atomic": 0.03613534170296046,
"volume": 1328.339452123335,
"volume_molar": 16.66551491197501,
"formula_full": "P12 N12 Cl24",
"formula_reduced": "PNCl2",
"formula_anonymous": "ABC2",
"energy": -255.69068125,
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"updated_at": "2021-11-28T01:38:27.274000Z",
"spacegroup": 62
},
{
"id": "mp-1187517",
"created_at": "2022-09-04T14:47:58.854438Z",
"structure_string": "Tl2 C2\n1.0\n1.866170 -3.232008 0.000000\n1.866170 3.232008 0.000000\n0.000000 0.000000 6.303481\nTl C\n2 2\ndirect\n0.000001 0.999999 0.368184 Tl\n0.333334 0.666666 0.868184 Tl\n0.999999 0.000001 0.006816 C\n0.333336 0.666664 0.506816 C\n",
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"density": 9.45127138066347,
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"volume": 76.03859339241949,
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"updated_at": "2021-11-28T01:38:25.487000Z",
"spacegroup": 186
},
{
"id": "mp-1087231",
"created_at": "2022-09-04T14:47:58.856670Z",
"structure_string": "Yb2 Ge6 Pd1\n1.0\n1.973608 -11.305078 0.000000\n1.973608 11.305078 0.000000\n0.000000 0.000000 4.214711\nYb Ge Pd\n2 6 1\ndirect\n0.003281 0.996719 0.000000 Yb\n0.339790 0.660210 0.000000 Yb\n0.721161 0.278839 0.000000 Ge\n0.611085 0.388915 0.000000 Ge\n0.460423 0.539577 0.500000 Ge\n0.894040 0.105960 0.500000 Ge\n0.105989 0.894011 0.500000 Ge\n0.216850 0.783150 0.500000 Ge\n0.785382 0.214618 0.500000 Pd\n",
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],
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"spacegroup": 38
},
{
"id": "mp-11536",
"created_at": "2022-09-04T14:47:58.857249Z",
"structure_string": "Np1 Rh3\n1.0\n4.008841 0.000000 0.000000\n0.000000 4.008841 0.000000\n0.000000 0.000000 4.008841\nNp Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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],
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"spacegroup": 221
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 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0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 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