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{
"id": "mp-1209428",
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"structure_string": "Rb12 Dy4 Cl24\n1.0\n4.004312 13.077042 0.000000\n-4.004312 13.077042 0.000000\n0.000000 2.160242 12.784919\nRb Dy Cl\n12 4 24\ndirect\n0.302462 0.796660 0.066792 Rb\n0.697538 0.203340 0.933208 Rb\n0.203340 0.697538 0.433208 Rb\n0.796660 0.302462 0.566792 Rb\n0.465823 0.841689 0.355923 Rb\n0.534177 0.158311 0.644077 Rb\n0.158311 0.534177 0.144077 Rb\n0.841689 0.465823 0.855923 Rb\n0.650836 0.025403 0.299723 Rb\n0.349164 0.974597 0.700277 Rb\n0.974597 0.349164 0.200277 Rb\n0.025403 0.650836 0.799723 Rb\n0.783695 0.216305 0.250000 Dy\n0.216305 0.783695 0.750000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.622622 0.722696 0.081224 Cl\n0.377378 0.277304 0.918776 Cl\n0.277304 0.377378 0.418776 Cl\n0.722696 0.622622 0.581224 Cl\n0.495720 0.386466 0.179029 Cl\n0.504280 0.613534 0.820971 Cl\n0.613534 0.504280 0.320971 Cl\n0.386466 0.495720 0.679029 Cl\n0.783311 0.862633 0.034605 Cl\n0.216689 0.137367 0.965395 Cl\n0.137367 0.216689 0.465395 Cl\n0.862633 0.783311 0.534605 Cl\n0.913612 0.968475 0.696142 Cl\n0.086388 0.031525 0.303858 Cl\n0.031525 0.086388 0.803858 Cl\n0.968475 0.913612 0.196142 Cl\n0.717147 0.167013 0.434436 Cl\n0.282853 0.832987 0.565564 Cl\n0.832987 0.282853 0.065564 Cl\n0.167013 0.717147 0.934436 Cl\n0.360044 0.140789 0.185822 Cl\n0.639956 0.859211 0.814178 Cl\n0.859211 0.639956 0.314178 Cl\n0.140789 0.360044 0.685822 Cl\n",
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"spacegroup": 15
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{
"id": "mp-1223134",
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"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.135447 0.000000 0.000000\n0.000000 5.670495 0.000000\n0.000000 0.025871 5.832843\nLa Y Sc O\n3 1 4 12\ndirect\n0.000000 0.988086 0.046081 La\n0.500000 0.488098 0.454184 La\n0.500000 0.013406 0.952641 La\n0.000000 0.513336 0.553151 Y\n0.247489 0.498937 0.999555 Sc\n0.753075 0.000635 0.500373 Sc\n0.752511 0.498937 0.999555 Sc\n0.246925 0.000635 0.500373 Sc\n0.000000 0.399546 0.948643 O\n0.000000 0.124177 0.464747 O\n0.500000 0.602396 0.036239 O\n0.500000 0.899724 0.534590 O\n0.303663 0.198763 0.200304 O\n0.697308 0.298372 0.702304 O\n0.807375 0.795466 0.795346 O\n0.186963 0.693442 0.306980 O\n0.192625 0.795466 0.795346 O\n0.813037 0.693442 0.306980 O\n0.696337 0.198763 0.200304 O\n0.302692 0.298372 0.702304 O\n",
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"formula_full": "La3 Y1 Sc4 O12",
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"spacegroup": 6
},
{
"id": "mp-1209489",
"created_at": "2022-09-04T14:47:02.923125Z",
"structure_string": "Rb4 Pb4 O6\n1.0\n-4.482016 4.482016 4.482016\n4.482016 -4.482016 4.482016\n4.482016 4.482016 -4.482016\nRb Pb O\n4 4 6\ndirect\n0.469322 0.469322 0.469322 Rb\n0.030678 0.500000 0.000000 Rb\n0.000000 0.030678 0.500000 Rb\n0.500000 0.000000 0.030678 Rb\n0.009827 0.009827 0.009827 Pb\n0.490173 0.500000 0.000000 Pb\n0.000000 0.490173 0.500000 Pb\n0.500000 0.000000 0.490173 Pb\n0.224592 0.974592 0.250000 O\n0.275408 0.525408 0.750000 O\n0.974592 0.250000 0.224592 O\n0.525408 0.750000 0.275408 O\n0.250000 0.224592 0.974592 O\n0.750000 0.275408 0.525408 O\n",
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{
"id": "mp-1034059",
"created_at": "2022-09-04T14:47:00.168864Z",
"structure_string": "Mg14 Ti1 Bi1 O16\n1.0\n8.735360 0.000000 0.000000\n0.000000 8.735360 0.000000\n0.000000 0.000000 4.417694\nMg Ti Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.249634 0.500000 Mg\n0.000000 0.750367 0.500000 Mg\n0.500000 0.236438 0.500000 Mg\n0.500000 0.763562 0.500000 Mg\n0.249634 -0.000000 0.500000 Mg\n0.236438 0.500000 0.500000 Mg\n0.750367 0.000000 0.500000 Mg\n0.763562 0.500000 0.500000 Mg\n0.241782 0.241782 0.000000 Mg\n0.241782 0.758218 -0.000000 Mg\n0.758218 0.241782 0.000000 Mg\n0.758218 0.758218 -0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.500000 0.500000 -0.000000 Bi\n0.257372 0.000000 -0.000000 O\n0.231600 0.500000 -0.000000 O\n0.742628 0.000000 -0.000000 O\n0.768400 0.500000 0.000000 O\n0.251027 0.251027 0.500000 O\n0.251027 0.748973 0.500000 O\n0.748973 0.251027 0.500000 O\n0.748973 0.748973 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.257372 -0.000000 O\n0.000000 0.742628 0.000000 O\n0.500000 0.231600 -0.000000 O\n0.500000 0.768400 0.000000 O\n",
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"density_atomic": 0.0949276505976968,
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"formula_full": "Mg14 Ti1 Bi1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -200.39327656,
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{
"id": "mp-1139958",
"created_at": "2022-09-04T14:47:03.380184Z",
"structure_string": "Li4 Y4 Tl8 Cl24\n1.0\n10.380161 0.000000 0.000000\n0.000000 10.380161 0.000000\n-0.000000 -0.000000 10.380161\nLi Y Tl Cl\n4 4 8 24\ndirect\n0.500000 0.000000 -0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.250000 0.250000 0.250000 Tl\n0.250000 0.250000 0.750000 Tl\n0.250000 0.750000 0.750000 Tl\n0.250000 0.750000 0.250000 Tl\n0.750000 0.250000 0.750000 Tl\n0.750000 0.250000 0.250000 Tl\n0.750000 0.750000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.246865 -0.000000 Cl\n0.500000 0.000000 0.246865 Cl\n0.253135 0.000000 -0.000000 Cl\n0.000000 0.253135 -0.000000 Cl\n0.500000 0.000000 0.753135 Cl\n0.746865 0.000000 -0.000000 Cl\n0.500000 0.746865 0.500000 Cl\n0.500000 0.500000 0.746865 Cl\n0.253135 0.500000 0.500000 Cl\n0.000000 0.753135 0.500000 Cl\n0.500000 0.500000 0.253135 Cl\n0.746865 0.500000 0.500000 Cl\n0.000000 0.246865 0.500000 Cl\n0.000000 0.000000 0.746865 Cl\n0.753135 0.000000 0.500000 Cl\n0.500000 0.253135 0.500000 Cl\n0.000000 0.000000 0.253135 Cl\n0.246865 0.000000 0.500000 Cl\n0.000000 0.746865 -0.000000 Cl\n0.000000 0.500000 0.246865 Cl\n0.753135 0.500000 -0.000000 Cl\n0.500000 0.753135 -0.000000 Cl\n0.000000 0.500000 0.753135 Cl\n0.246865 0.500000 -0.000000 Cl\n",
"nsites": 40,
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"spacegroup": 225
},
{
"id": "mp-1210040",
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"structure_string": "Na2 Dy2 Cl8\n1.0\n6.694871 0.000000 0.000000\n1.356679 6.649127 0.000000\n0.238302 0.000174 7.075185\nNa Dy Cl\n2 2 8\ndirect\n0.231311 0.197963 0.535497 Na\n0.768689 0.802037 0.464503 Na\n0.789141 0.299751 0.054656 Dy\n0.210859 0.700249 0.945344 Dy\n0.612465 0.207498 0.364992 Cl\n0.387535 0.792502 0.635008 Cl\n0.095347 0.002004 0.204976 Cl\n0.904653 0.997996 0.795024 Cl\n0.046943 0.503390 0.240021 Cl\n0.953057 0.496610 0.759979 Cl\n0.566718 0.685224 0.117385 Cl\n0.433282 0.314776 0.882615 Cl\n",
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{
"id": "mp-1037924",
"created_at": "2022-09-04T14:47:03.269881Z",
"structure_string": "Mg30 Mn1 Zn1 O32\n1.0\n8.540773 0.000000 0.000000\n0.000000 8.540773 0.000000\n0.000000 0.000000 8.551357\nMg Mn Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250292 0.250292 0.000000 Mg\n0.250292 0.749708 0.000000 Mg\n0.749708 0.250292 0.000000 Mg\n0.749708 0.749708 0.000000 Mg\n0.249988 0.249988 0.500000 Mg\n0.249988 0.750012 0.500000 Mg\n0.750012 0.249988 0.500000 Mg\n0.750012 0.750012 0.500000 Mg\n0.000000 0.249566 0.250010 Mg\n0.000000 0.750434 0.250010 Mg\n0.500000 0.249899 0.250044 Mg\n0.500000 0.750101 0.250044 Mg\n0.000000 0.249566 0.749990 Mg\n0.000000 0.750434 0.749990 Mg\n0.500000 0.249899 0.749956 Mg\n0.500000 0.750101 0.749956 Mg\n0.249566 0.000000 0.250010 Mg\n0.249899 0.500000 0.250044 Mg\n0.750434 0.000000 0.250010 Mg\n0.750101 0.500000 0.250044 Mg\n0.249566 0.000000 0.749990 Mg\n0.249899 0.500000 0.749956 Mg\n0.750434 0.000000 0.749990 Mg\n0.750101 0.500000 0.749956 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.256371 O\n0.000000 0.500000 0.250000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.500000 0.253234 O\n0.000000 0.000000 0.743629 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.746766 O\n0.250087 0.250087 0.249464 O\n0.250087 0.749913 0.249464 O\n0.749913 0.250087 0.249464 O\n0.749913 0.749913 0.249464 O\n0.250087 0.250087 0.750536 O\n0.250087 0.749913 0.750536 O\n0.749913 0.250087 0.750536 O\n0.749913 0.749913 0.750536 O\n0.000000 0.253242 0.000000 O\n0.000000 0.746758 0.000000 O\n0.500000 0.246686 0.000000 O\n0.500000 0.753314 0.000000 O\n0.000000 0.250443 0.500000 O\n0.000000 0.749557 0.500000 O\n0.500000 0.249951 0.500000 O\n0.500000 0.750049 0.500000 O\n0.253242 0.000000 0.000000 O\n0.246686 0.500000 0.000000 O\n0.746758 0.000000 0.000000 O\n0.753314 0.500000 0.000000 O\n0.250443 0.000000 0.500000 O\n0.249951 0.500000 0.500000 O\n0.749557 0.000000 0.500000 O\n0.750049 0.500000 0.500000 O\n",
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{
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"structure_string": "Li8 Zn4 Br16\n1.0\n6.529074 0.000000 0.000000\n0.000000 7.980337 0.000000\n0.000000 0.000000 13.814962\nLi Zn Br\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.994816 0.750000 0.265289 Li\n0.494816 0.250000 0.234711 Li\n0.005184 0.250000 0.734711 Li\n0.505184 0.750000 0.765289 Li\n0.589000 0.750000 0.087610 Zn\n0.089000 0.250000 0.412390 Zn\n0.411000 0.250000 0.912390 Zn\n0.911000 0.750000 0.587610 Zn\n0.219790 0.750000 0.089349 Br\n0.719790 0.250000 0.410651 Br\n0.780210 0.250000 0.910651 Br\n0.280210 0.750000 0.589349 Br\n0.749635 0.750000 0.426472 Br\n0.249635 0.250000 0.073528 Br\n0.250365 0.250000 0.573528 Br\n0.750365 0.750000 0.926472 Br\n0.750335 0.991445 0.166376 Br\n0.250335 0.008555 0.333624 Br\n0.249665 0.491445 0.833624 Br\n0.749665 0.508555 0.666376 Br\n0.249665 0.008555 0.833624 Br\n0.749665 0.991445 0.666376 Br\n0.750335 0.508555 0.166376 Br\n0.250335 0.491445 0.333624 Br\n",
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{
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"structure_string": "Tl8 Pb2 Se6\n1.0\n-8.548654 0.000000 0.000000\n0.000000 8.548654 0.000000\n4.274328 -4.274328 -6.544652\nTl Pb Se\n8 2 6\ndirect\n0.004223 0.806567 0.310790 Tl\n0.306567 0.504223 0.310790 Tl\n0.806567 0.306567 0.310790 Tl\n0.504223 0.004223 0.310790 Tl\n0.995777 0.193433 0.689210 Tl\n0.693433 0.495777 0.689210 Tl\n0.193433 0.693433 0.689210 Tl\n0.495777 0.995777 0.689210 Tl\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.500000 Se\n0.250000 0.250000 0.500000 Se\n0.663074 0.836926 0.000000 Se\n0.336926 0.163074 0.000000 Se\n0.836926 0.336926 0.000000 Se\n0.163074 0.663074 0.000000 Se\n",
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"formula_full": "Tl8 Pb2 Se6",
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"formula_anonymous": "AB3C4",
"energy": -56.35849776,
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"updated_at": "2021-11-28T01:37:52.256000Z",
"spacegroup": 140
},
{
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"created_at": "2022-09-04T14:46:54.426172Z",
"structure_string": "Tb2 H4 Cl2 O4\n1.0\n3.715607 0.000000 0.000000\n0.000000 6.182106 0.000000\n0.000000 2.305249 6.323524\nTb H Cl O\n2 4 2 4\ndirect\n0.250000 0.702349 0.121514 Tb\n0.750000 0.297651 0.878486 Tb\n0.750000 0.882395 0.775912 H\n0.250000 0.117605 0.224088 H\n0.750000 0.319317 0.302536 H\n0.250000 0.680683 0.697464 H\n0.750000 0.757571 0.432459 Cl\n0.250000 0.242429 0.567541 Cl\n0.750000 0.897965 0.915022 O\n0.250000 0.102035 0.084978 O\n0.750000 0.437202 0.161958 O\n0.250000 0.562798 0.838042 O\n",
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"chemical_system": "Cl-H-O-Tb",
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"formula_full": "Tb2 H4 Cl2 O4",
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{
"id": "mp-1045773",
"created_at": "2022-09-04T14:47:04.203250Z",
"structure_string": "Mg2 Co2 P8 O24\n1.0\n4.193202 5.962934 0.000000\n-4.193202 5.962934 0.000000\n0.000000 4.817741 8.844281\nMg Co P O\n2 2 8 24\ndirect\n0.953204 0.046796 0.250000 Mg\n0.046796 0.953204 0.750000 Mg\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.704649 0.684252 0.305682 P\n0.315748 0.295351 0.194318 P\n0.295351 0.315748 0.694318 P\n0.684252 0.704649 0.805682 P\n0.745375 0.268167 0.524050 P\n0.731833 0.254625 0.975950 P\n0.254625 0.731833 0.475950 P\n0.268167 0.745375 0.024050 P\n0.467372 0.684923 0.349883 O\n0.315077 0.532628 0.150117 O\n0.532628 0.315077 0.650117 O\n0.684923 0.467372 0.849883 O\n0.784828 0.495145 0.435878 O\n0.504855 0.215172 0.064122 O\n0.215172 0.504855 0.564122 O\n0.495145 0.784828 0.935878 O\n0.806908 0.650353 0.155354 O\n0.349647 0.193092 0.344646 O\n0.193092 0.349647 0.844646 O\n0.650353 0.806908 0.655354 O\n0.721281 0.874157 0.325043 O\n0.125843 0.278719 0.174957 O\n0.278719 0.125843 0.674957 O\n0.874157 0.721281 0.825043 O\n0.715183 0.185808 0.417833 O\n0.814192 0.284817 0.082167 O\n0.284817 0.814192 0.582167 O\n0.185808 0.715183 0.917833 O\n0.906602 0.151476 0.598089 O\n0.848524 0.093398 0.901911 O\n0.093398 0.848524 0.401911 O\n0.151476 0.906602 0.098089 O\n",
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"chemical_system": "Co-Mg-O-P",
"density": 2.997028305758852,
"density_atomic": 0.0813962104331998,
"volume": 442.28103259849496,
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"formula_full": "Mg2 Co2 P8 O24",
"formula_reduced": "MgCo(PO3)4",
"formula_anonymous": "ABC4D12",
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"spacegroup": 15
},
{
"id": "mp-30286",
"created_at": "2022-09-04T14:47:11.868101Z",
"structure_string": "Hg8 Se4 O12\n1.0\n5.280052 0.000000 0.000000\n0.000000 8.995678 0.000000\n0.000000 6.621051 10.351761\nHg Se O\n8 4 12\ndirect\n0.703465 0.774978 0.842707 Hg\n0.796535 0.774978 0.342707 Hg\n0.296535 0.225022 0.157293 Hg\n0.203465 0.225022 0.657293 Hg\n0.239165 0.422848 0.906406 Hg\n0.739165 0.577152 0.593594 Hg\n0.760835 0.577152 0.093594 Hg\n0.260835 0.422848 0.406406 Hg\n0.747536 0.158738 0.870382 Se\n0.252464 0.841262 0.129618 Se\n0.247536 0.841262 0.629618 Se\n0.752464 0.158738 0.370382 Se\n0.841382 0.380311 0.299119 O\n0.341382 0.619689 0.200881 O\n0.158618 0.619689 0.700881 O\n0.658618 0.380311 0.799119 O\n0.424528 0.172532 0.349751 O\n0.924528 0.827468 0.150249 O\n0.575472 0.827468 0.650249 O\n0.654101 0.110768 0.759240 O\n0.845899 0.110768 0.259240 O\n0.345899 0.889232 0.240760 O\n0.154101 0.889232 0.740760 O\n0.075472 0.172532 0.849751 O\n",
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"density": 7.134611542289651,
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"volume": 491.68429617535,
"volume_molar": 12.337466837706199,
"formula_full": "Hg8 Se4 O12",
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"updated_at": "2021-11-28T01:38:00.168000Z",
"spacegroup": 14
}
]
}