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{
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{
"id": "mp-1182544",
"created_at": "2022-09-04T14:45:08.590155Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.869018 0.000000 0.000000\n0.000000 9.908942 0.000000\n0.000000 0.000000 16.661090\nCo Br N\n4 12 20\ndirect\n0.616329 0.250000 0.852360 Co\n0.883671 0.250000 0.352360 Co\n0.383671 0.750000 0.147640 Co\n0.116329 0.750000 0.647640 Co\n0.618868 0.250000 0.100150 Br\n0.881132 0.250000 0.600150 Br\n0.381132 0.750000 0.899850 Br\n0.118868 0.750000 0.399850 Br\n0.256061 0.408912 0.290921 Br\n0.243939 0.091088 0.790921 Br\n0.743939 0.908912 0.709079 Br\n0.756061 0.591088 0.209079 Br\n0.743939 0.591088 0.709079 Br\n0.756061 0.908912 0.209079 Br\n0.256061 0.091088 0.290921 Br\n0.243939 0.408912 0.790921 Br\n0.656169 0.250000 0.980530 N\n0.843831 0.250000 0.480530 N\n0.343831 0.750000 0.019470 N\n0.156169 0.750000 0.519470 N\n0.768384 0.250000 0.782675 N\n0.731616 0.250000 0.282675 N\n0.231616 0.750000 0.217325 N\n0.268384 0.750000 0.717325 N\n0.357025 0.250000 0.832506 N\n0.142975 0.250000 0.332506 N\n0.642975 0.750000 0.167494 N\n0.857025 0.750000 0.667494 N\n0.663703 0.137529 0.942493 N\n0.836297 0.362471 0.442493 N\n0.336297 0.637529 0.057507 N\n0.163703 0.862471 0.557507 N\n0.336297 0.862471 0.057507 N\n0.163703 0.637529 0.557507 N\n0.663703 0.362471 0.942493 N\n0.836297 0.137529 0.442493 N\n",
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"formula_full": "Co4 Br12 N20",
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"energy": -184.1306211,
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"updated_at": "2021-11-28T01:36:48.809000Z",
"spacegroup": 62
},
{
"id": "mp-560668",
"created_at": "2022-09-04T14:45:02.270021Z",
"structure_string": "K8 Zn12 P16 O56\n1.0\n10.131047 0.000000 0.000000\n0.000000 10.254645 0.000000\n0.000000 0.000000 13.096558\nK Zn P O\n8 12 16 56\ndirect\n0.226819 0.343391 0.778055 K\n0.273181 0.656609 0.278055 K\n0.902993 0.481085 0.004096 K\n0.097007 0.981085 0.495904 K\n0.726819 0.156609 0.221945 K\n0.597007 0.518915 0.504096 K\n0.402993 0.018915 0.995904 K\n0.773181 0.843391 0.721945 K\n0.799090 0.097633 0.921930 Zn\n0.349317 0.014245 0.297404 Zn\n0.849317 0.485755 0.702596 Zn\n0.650683 0.514245 0.202596 Zn\n0.299090 0.402367 0.078070 Zn\n0.977884 0.814231 0.134615 Zn\n0.150683 0.985755 0.797404 Zn\n0.477884 0.685769 0.865385 Zn\n0.522116 0.185769 0.634615 Zn\n0.022116 0.314231 0.365385 Zn\n0.700910 0.902367 0.421930 Zn\n0.200910 0.597633 0.578070 Zn\n0.558306 0.413215 0.798237 P\n0.723139 0.797869 0.998513 P\n0.427006 0.327180 0.303061 P\n0.058306 0.086785 0.201763 P\n0.941694 0.586785 0.298237 P\n0.441694 0.913215 0.701763 P\n0.072994 0.672820 0.803061 P\n0.905110 0.691200 0.505321 P\n0.594890 0.308800 0.005321 P\n0.223139 0.702131 0.001487 P\n0.276861 0.297869 0.501487 P\n0.405110 0.808800 0.494679 P\n0.927006 0.172820 0.696939 P\n0.776861 0.202131 0.498513 P\n0.572994 0.827180 0.196939 P\n0.094890 0.191200 0.994679 P\n0.736728 0.089674 0.428297 O\n0.439048 0.897649 0.198001 O\n0.555636 0.808116 0.488850 O\n0.144161 0.120507 0.099222 O\n0.173236 0.617334 0.727114 O\n0.673236 0.882666 0.272886 O\n0.662202 0.267147 0.555003 O\n0.263272 0.589674 0.071703 O\n0.128115 0.632884 0.915997 O\n0.143693 0.805961 0.057144 O\n0.445804 0.178904 0.296669 O\n0.060952 0.102351 0.698001 O\n0.763272 0.910326 0.928297 O\n0.054196 0.821096 0.796669 O\n0.356307 0.194039 0.557144 O\n0.644161 0.379493 0.900778 O\n0.658345 0.477027 0.726844 O\n0.854576 0.832528 0.498811 O\n0.945804 0.321096 0.703331 O\n0.145424 0.332528 0.001189 O\n0.055636 0.691884 0.511150 O\n0.855839 0.620507 0.400778 O\n0.841655 0.522973 0.226844 O\n0.944364 0.191884 0.988850 O\n0.165526 0.114735 0.910625 O\n0.939048 0.602351 0.801999 O\n0.371885 0.367116 0.415997 O\n0.053926 0.495278 0.330060 O\n0.665526 0.385265 0.089375 O\n0.334474 0.885265 0.410625 O\n0.326764 0.382666 0.227114 O\n0.643693 0.694039 0.942856 O\n0.834474 0.614735 0.589375 O\n0.497534 0.285912 0.760171 O\n0.871885 0.132884 0.584003 O\n0.997534 0.214088 0.239829 O\n0.341655 0.977027 0.773156 O\n0.158345 0.022973 0.273156 O\n0.355839 0.879493 0.599222 O\n0.645424 0.167472 0.998811 O\n0.502466 0.785912 0.739829 O\n0.837798 0.732853 0.055003 O\n0.446074 0.504722 0.830060 O\n0.553926 0.004722 0.669940 O\n0.444364 0.308116 0.011150 O\n0.354576 0.667472 0.501189 O\n0.946074 0.995278 0.169940 O\n0.826764 0.117334 0.772886 O\n0.856307 0.305961 0.442856 O\n0.002466 0.714088 0.260171 O\n0.162202 0.232853 0.444997 O\n0.236728 0.410326 0.571703 O\n0.560952 0.397649 0.301999 O\n0.554196 0.678904 0.203331 O\n0.337798 0.767147 0.944997 O\n0.628115 0.867116 0.084003 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.0379730055209047,
"density_atomic": 0.06761696854218276,
"volume": 1360.6052146896518,
"volume_molar": 8.90625665396859,
"formula_full": "K8 Zn12 P16 O56",
"formula_reduced": "K2Zn3(P2O7)2",
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"energy": -620.79865594,
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"updated_at": "2021-11-28T01:36:49.520000Z",
"spacegroup": 19
},
{
"id": "mp-22829",
"created_at": "2022-09-04T14:45:08.371640Z",
"structure_string": "Co8 B32 O56\n1.0\n8.310807 0.000000 0.000000\n0.000000 8.770912 0.000000\n0.000000 0.000000 13.879535\nCo B O\n8 32 56\ndirect\n0.611020 0.126473 0.379357 Co\n0.111020 0.373527 0.620643 Co\n0.388980 0.626473 0.120643 Co\n0.888980 0.873527 0.879357 Co\n0.388980 0.873527 0.620643 Co\n0.888980 0.626473 0.379357 Co\n0.611020 0.373527 0.879357 Co\n0.111020 0.126473 0.120643 Co\n0.163113 0.143158 0.461843 B\n0.663113 0.356843 0.538157 B\n0.836887 0.643157 0.038157 B\n0.336887 0.856842 0.961844 B\n0.836887 0.856842 0.538157 B\n0.336887 0.643157 0.461843 B\n0.163113 0.356843 0.961844 B\n0.663113 0.143158 0.038157 B\n0.970235 0.085032 0.332250 B\n0.470235 0.414967 0.667750 B\n0.029765 0.585033 0.167750 B\n0.529765 0.914968 0.832250 B\n0.029765 0.914968 0.667750 B\n0.529765 0.585033 0.332250 B\n0.970235 0.414967 0.832250 B\n0.470235 0.085032 0.167750 B\n0.025741 0.352377 0.270042 B\n0.525741 0.147624 0.729959 B\n0.974259 0.852377 0.229959 B\n0.474259 0.647623 0.770041 B\n0.974259 0.647623 0.729959 B\n0.474259 0.852377 0.270042 B\n0.025741 0.147624 0.770041 B\n0.525741 0.352377 0.229959 B\n0.913558 0.300557 0.436902 B\n0.413558 0.199443 0.563098 B\n0.086442 0.800557 0.063098 B\n0.586442 0.699443 0.936902 B\n0.086442 0.699443 0.563098 B\n0.586442 0.800557 0.436902 B\n0.913558 0.199443 0.936902 B\n0.413558 0.300557 0.063098 B\n0.117064 0.057211 0.385766 O\n0.617064 0.442788 0.614233 O\n0.882936 0.557212 0.114233 O\n0.382936 0.942789 0.885767 O\n0.882936 0.942789 0.614233 O\n0.382936 0.557212 0.385766 O\n0.117064 0.442788 0.885767 O\n0.617064 0.057211 0.114233 O\n0.061813 0.260262 0.495892 O\n0.561813 0.239737 0.504108 O\n0.938187 0.760262 0.004108 O\n0.438187 0.739738 0.995892 O\n0.938187 0.739738 0.504108 O\n0.438187 0.760262 0.495892 O\n0.061813 0.239737 0.995892 O\n0.561813 0.260262 0.004108 O\n0.017121 0.197272 0.249327 O\n0.517121 0.302729 0.750673 O\n0.982879 0.697272 0.250673 O\n0.482879 0.802728 0.749327 O\n0.982879 0.802728 0.750673 O\n0.482879 0.697272 0.249327 O\n0.017121 0.302729 0.749327 O\n0.517121 0.197272 0.250673 O\n0.967222 0.408125 0.357189 O\n0.467222 0.091875 0.642812 O\n0.032778 0.908126 0.142812 O\n0.532778 0.591875 0.857188 O\n0.032778 0.591875 0.642812 O\n0.532778 0.908126 0.357189 O\n0.967222 0.091875 0.857188 O\n0.467222 0.408125 0.142812 O\n0.808852 0.385827 0.496895 O\n0.308852 0.114173 0.503105 O\n0.191148 0.885827 0.003105 O\n0.691148 0.614172 0.996895 O\n0.191148 0.614172 0.503105 O\n0.691148 0.885827 0.496895 O\n0.808852 0.114173 0.996895 O\n0.308852 0.385827 0.003105 O\n0.847960 0.163387 0.391603 O\n0.347960 0.336613 0.608397 O\n0.152040 0.663387 0.108398 O\n0.652040 0.836613 0.891603 O\n0.152040 0.836613 0.608397 O\n0.652040 0.663387 0.391603 O\n0.847960 0.336613 0.891603 O\n0.347960 0.163387 0.108398 O\n0.594695 0.445325 0.295893 O\n0.094695 0.054676 0.704106 O\n0.405305 0.945324 0.204107 O\n0.905305 0.554675 0.795894 O\n0.405305 0.554675 0.704106 O\n0.905305 0.945324 0.295893 O\n0.594695 0.054676 0.795894 O\n0.094695 0.445325 0.204107 O\n",
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"density_atomic": 0.09488736052586487,
"volume": 1011.7258976113246,
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"formula_full": "Co8 B32 O56",
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{
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"created_at": "2022-09-04T14:45:07.436261Z",
"structure_string": "Cd1 Pt1 F6\n1.0\n5.154274 -2.640877 0.000000\n5.154274 2.640877 0.000000\n3.801177 0.000000 4.369419\nCd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pt\n0.425558 0.116760 0.723356 F\n0.723356 0.425558 0.116760 F\n0.883240 0.276644 0.574442 F\n0.276644 0.574442 0.883240 F\n0.574442 0.883240 0.276644 F\n0.116760 0.723356 0.425558 F\n",
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"formula_full": "Cd1 Pt1 F6",
"formula_reduced": "CdPtF6",
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"spacegroup": 148
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{
"id": "mp-755675",
"created_at": "2022-09-04T14:45:07.441461Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n4.397224 2.538793 -0.002140\n0.001138 3.379051 4.855677\n2.925731 -5.067624 0.000021\nLi Al Cr O\n4 1 3 8\ndirect\n0.000166 0.999717 0.999968 Li\n0.999834 0.000301 0.500263 Li\n0.498933 0.000667 0.250001 Li\n0.501028 0.999328 0.749309 Li\n0.000000 0.500019 0.500732 Al\n0.500012 0.499970 0.250739 Cr\n0.000004 0.500039 0.001929 Cr\n0.499985 0.500034 0.746348 Cr\n0.754656 0.278438 0.388406 O\n0.245366 0.721527 0.609942 O\n0.258922 0.727657 0.112633 O\n0.741124 0.272336 0.884941 O\n0.234242 0.280382 0.631957 O\n0.234844 0.278567 0.149923 O\n0.765742 0.719600 0.851565 O\n0.765140 0.721417 0.371343 O\n",
"nsites": 16,
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"elements": [
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"Cr",
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],
"chemical_system": "Al-Cr-Li-O",
"density": 3.8982112984867423,
"density_atomic": 0.11088781644159727,
"volume": 144.2899726357848,
"volume_molar": 5.430840784182777,
"formula_full": "Li4 Al1 Cr3 O8",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -121.03016782,
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"updated_at": "2021-11-28T01:36:52.270000Z",
"spacegroup": 12
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{
"id": "mp-1215593",
"created_at": "2022-09-04T14:45:10.276976Z",
"structure_string": "Zn2 Ge2 As2 P2\n1.0\n-2.801948 2.819657 5.557862\n2.801948 -2.819657 5.557862\n2.801948 2.819657 -5.557862\nZn Ge As P\n2 2 2 2\ndirect\n0.631060 0.381060 0.250000 Zn\n0.868940 0.118940 0.750000 Zn\n0.129688 0.879688 0.250000 Ge\n0.370312 0.620312 0.750000 Ge\n0.250000 0.499079 0.249079 As\n0.750000 0.000921 0.250921 As\n0.494257 0.250000 0.744257 P\n0.005743 0.750000 0.755743 P\n",
"nsites": 8,
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],
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"density": 4.612599794774058,
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"volume_molar": 13.221630575455514,
"formula_full": "Zn2 Ge2 As2 P2",
"formula_reduced": "ZnGeAsP",
"formula_anonymous": "ABCD",
"energy": -33.34052446,
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"updated_at": "2021-11-28T01:36:50.946000Z",
"spacegroup": 24
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{
"id": "mp-1204296",
"created_at": "2022-09-04T14:45:04.090887Z",
"structure_string": "Ba2 Mn6 P6 O24\n1.0\n-3.405380 5.261930 7.095328\n3.405380 -5.261930 7.095328\n3.405380 5.261930 -7.095328\nBa Mn P O\n2 6 6 24\ndirect\n0.750000 0.865542 0.115542 Ba\n0.250000 0.134458 0.884458 Ba\n0.618212 0.618212 0.500000 Mn\n0.881788 0.381788 0.000000 Mn\n0.118212 0.618212 0.000000 Mn\n0.381788 0.381788 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.352943 0.602943 P\n0.250000 0.647057 0.397057 P\n0.821059 0.821059 0.500000 P\n0.678941 0.178941 0.000000 P\n0.321059 0.821059 0.000000 P\n0.178941 0.178941 0.500000 P\n0.660338 0.137199 0.476861 O\n0.339662 0.862801 0.523139 O\n0.160338 0.683477 0.523139 O\n0.839662 0.316523 0.476861 O\n0.631634 0.493922 0.625556 O\n0.131634 0.506078 0.137713 O\n0.368366 0.506078 0.374444 O\n0.868366 0.493922 0.862287 O\n0.919584 0.058012 0.717006 O\n0.658995 0.941988 0.861573 O\n0.419584 0.702578 0.861573 O\n0.158995 0.297422 0.717006 O\n0.080416 0.941988 0.282994 O\n0.341005 0.058012 0.138427 O\n0.580416 0.297422 0.138427 O\n0.841005 0.702578 0.282994 O\n0.637271 0.797944 0.437897 O\n0.639953 0.202056 0.839327 O\n0.137271 0.699374 0.839327 O\n0.139953 0.300626 0.437897 O\n0.362729 0.202056 0.562103 O\n0.360047 0.797944 0.160673 O\n0.862729 0.300626 0.160673 O\n0.860047 0.699374 0.562103 O\n",
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"elements": [
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],
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"density": 3.833671820556709,
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"volume": 508.5610737438847,
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