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{
"id": "mp-638061",
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"structure_string": "Al4 In4 Cl16\n1.0\n7.148810 0.000000 0.000000\n0.000000 9.437303 0.000000\n0.000000 0.000000 11.020262\nAl In Cl\n4 4 16\ndirect\n0.750000 0.811231 0.566998 Al\n0.250000 0.311231 0.933002 Al\n0.250000 0.188769 0.433002 Al\n0.750000 0.688769 0.066998 Al\n0.750000 0.313010 0.685849 In\n0.750000 0.186990 0.185849 In\n0.250000 0.686990 0.314151 In\n0.250000 0.813010 0.814151 In\n0.004800 0.323132 0.424986 Cl\n0.250000 0.051331 0.276989 Cl\n0.495200 0.176868 0.924986 Cl\n0.750000 0.948669 0.723011 Cl\n0.504800 0.823132 0.075014 Cl\n0.750000 0.551331 0.223011 Cl\n0.995200 0.823132 0.075014 Cl\n0.495200 0.323132 0.424986 Cl\n0.750000 0.928757 0.400203 Cl\n0.004800 0.176868 0.924986 Cl\n0.250000 0.428757 0.099797 Cl\n0.750000 0.571243 0.900203 Cl\n0.250000 0.071243 0.599797 Cl\n0.995200 0.676868 0.575014 Cl\n0.504800 0.676868 0.575014 Cl\n0.250000 0.448669 0.776989 Cl\n",
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{
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"structure_string": "K1 La1 W2 O8\n1.0\n-2.773841 2.773841 6.046967\n2.773841 -2.773841 6.046967\n2.773841 2.773841 -6.046967\nK La W O\n1 1 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.769030 0.158486 0.083527 O\n0.074959 0.685503 0.916473 O\n0.923733 0.539131 0.138017 O\n0.401114 0.785716 0.861983 O\n0.460869 0.598886 0.384601 O\n0.214284 0.076267 0.615399 O\n0.314497 0.230970 0.389456 O\n0.841514 0.925041 0.610544 O\n",
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"updated_at": "2021-11-28T01:37:52.891000Z",
"spacegroup": 82
},
{
"id": "mp-1222247",
"created_at": "2022-09-04T14:41:45.105305Z",
"structure_string": "Mg9 Al8 Fe3 Si12 O48\n1.0\n5.796768 8.195015 0.000000\n-5.796768 8.195015 0.000000\n0.000000 8.167044 8.201661\nMg Al Fe Si O\n9 8 3 12 48\ndirect\n0.374876 0.625124 0.500000 Mg\n0.750831 0.749935 0.124542 Mg\n0.250065 0.249169 0.875458 Mg\n0.874811 0.374920 0.625157 Mg\n0.625080 0.125189 0.374843 Mg\n0.874713 0.125287 0.500000 Mg\n0.625276 0.374724 0.000000 Mg\n0.250082 0.249974 0.375115 Mg\n0.750026 0.749918 0.624885 Mg\n0.999857 0.499655 0.750134 Al\n0.500345 0.000143 0.249866 Al\n0.500582 0.000597 0.749201 Al\n0.999403 0.499418 0.250799 Al\n0.500502 0.499754 0.749620 Al\n0.999321 0.000206 0.250346 Al\n0.500246 0.499498 0.250380 Al\n0.999794 0.000679 0.749654 Al\n0.124935 0.625145 0.875009 Fe\n0.374855 0.875065 0.124991 Fe\n0.125110 0.874890 0.000000 Fe\n0.376772 0.876302 0.623187 Si\n0.123698 0.623228 0.376813 Si\n0.873879 0.126121 0.000000 Si\n0.625117 0.374883 0.500000 Si\n0.750007 0.750060 0.874398 Si\n0.249940 0.249993 0.125602 Si\n0.626265 0.126264 0.873674 Si\n0.873736 0.373735 0.126326 Si\n0.124304 0.875696 0.500000 Si\n0.376665 0.623335 0.000000 Si\n0.250001 0.250582 0.624453 Si\n0.749418 0.749999 0.375547 Si\n0.685562 0.121151 0.146877 O\n0.878849 0.314438 0.853123 O\n0.813604 0.379159 0.453878 O\n0.620841 0.186396 0.546122 O\n0.796952 0.603468 0.832298 O\n0.703298 0.896697 0.732601 O\n0.103303 0.296702 0.267399 O\n0.396532 0.203048 0.167702 O\n0.518038 0.917595 0.628970 O\n0.418220 0.018097 0.435052 O\n0.082405 0.481962 0.371030 O\n0.981903 0.581780 0.564948 O\n0.313790 0.880016 0.354284 O\n0.119984 0.686210 0.645716 O\n0.187673 0.617121 0.048122 O\n0.382879 0.812327 0.951878 O\n0.202846 0.396476 0.667807 O\n0.298252 0.104534 0.765853 O\n0.895466 0.701748 0.234147 O\n0.603524 0.797154 0.332193 O\n0.484354 0.085756 0.867509 O\n0.585039 0.984612 0.062316 O\n0.914244 0.515646 0.132491 O\n0.015388 0.414961 0.937684 O\n0.201824 0.104005 0.130115 O\n0.298288 0.395341 0.935964 O\n0.895995 0.798176 0.869885 O\n0.604659 0.701712 0.064036 O\n0.482951 0.417813 0.646308 O\n0.582187 0.517049 0.353692 O\n0.914900 0.984430 0.952981 O\n0.015570 0.085100 0.047019 O\n0.312312 0.617587 0.335640 O\n0.117192 0.812140 0.235836 O\n0.187860 0.882808 0.764164 O\n0.382413 0.687688 0.664360 O\n0.796318 0.896778 0.370594 O\n0.703348 0.603527 0.564032 O\n0.103222 0.203682 0.629406 O\n0.396473 0.296652 0.435968 O\n0.517937 0.581799 0.853153 O\n0.418201 0.482063 0.146847 O\n0.082394 0.017420 0.546800 O\n0.982580 0.917606 0.453200 O\n0.685436 0.378736 0.167759 O\n0.878806 0.185588 0.268178 O\n0.814412 0.121194 0.731822 O\n0.621264 0.314564 0.832241 O\n",
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],
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"density": 3.637877615754161,
"density_atomic": 0.10266502202376142,
"volume": 779.2332619524916,
"volume_molar": 5.865815485439821,
"formula_full": "Mg9 Al8 Fe3 Si12 O48",
"formula_reduced": "Mg9Al8Fe3(SiO4)12",
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"energy": -623.57133501,
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"updated_at": "2021-11-28T01:35:38.724000Z",
"spacegroup": 5
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{
"id": "mp-754043",
"created_at": "2022-09-04T14:45:06.589530Z",
"structure_string": "Na2 Lu2 O4\n1.0\n-2.266853 2.266853 5.060426\n2.266853 -2.266853 5.060426\n2.266853 2.266853 -5.060426\nNa Lu O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.970171 0.470171 0.500000 O\n0.779829 0.779829 0.000000 O\n0.220171 0.220171 0.000000 O\n0.529829 0.029829 0.500000 O\n",
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"volume": 104.01447609062636,
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"formula_full": "Na2 Lu2 O4",
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{
"id": "mp-1020112",
"created_at": "2022-09-04T14:39:32.496025Z",
"structure_string": "Mg4 Si2 O8\n1.0\n1.400227 -4.753186 0.000000\n1.400227 4.753186 0.000000\n0.000000 0.000000 9.470895\nMg Si O\n4 2 8\ndirect\n0.860315 0.139685 0.853847 Mg\n0.139685 0.860315 0.353847 Mg\n0.392188 0.607812 0.185079 Mg\n0.607812 0.392188 0.685079 Mg\n0.873468 0.126532 0.499108 Si\n0.126532 0.873468 0.999108 Si\n0.505266 0.494734 0.938191 O\n0.494734 0.505266 0.438191 O\n0.746744 0.253256 0.045366 O\n0.253256 0.746744 0.545366 O\n0.204315 0.795685 0.826679 O\n0.795685 0.204315 0.326679 O\n0.954824 0.045176 0.662530 O\n0.045176 0.954824 0.162530 O\n",
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"volume": 126.06782914430278,
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"formula_full": "Mg4 Si2 O8",
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{
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"created_at": "2022-09-04T14:40:36.315922Z",
"structure_string": "Ca4 C4 O12\n1.0\n5.016055 0.000000 0.000000\n0.000000 5.812071 0.000000\n0.000000 0.000000 8.034798\nCa C O\n4 4 12\ndirect\n0.250000 0.259356 0.414939 Ca\n0.750000 0.740644 0.585061 Ca\n0.250000 0.759356 0.085061 Ca\n0.750000 0.240644 0.914939 Ca\n0.250000 0.416471 0.762208 C\n0.750000 0.583529 0.237792 C\n0.250000 0.916471 0.737792 C\n0.750000 0.083529 0.262208 C\n0.026087 0.913815 0.819568 O\n0.526087 0.086185 0.180432 O\n0.473913 0.413815 0.680432 O\n0.973913 0.586185 0.319568 O\n0.750000 0.092744 0.422822 O\n0.250000 0.907256 0.577178 O\n0.750000 0.592744 0.077178 O\n0.250000 0.407256 0.922822 O\n0.973913 0.086185 0.180432 O\n0.473913 0.913815 0.819568 O\n0.526087 0.586185 0.319568 O\n0.026087 0.413815 0.680432 O\n",
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{
"id": "mp-554003",
"created_at": "2022-09-04T14:45:17.127036Z",
"structure_string": "Sr32 Li8 B24 O72\n1.0\n-7.554030 7.554030 7.554030\n7.554030 -7.554030 7.554030\n7.554030 7.554030 -7.554030\nSr Li B O\n32 8 24 72\ndirect\n0.746581 0.250000 0.996581 Sr\n0.503419 0.250000 0.753419 Sr\n0.496581 0.246581 0.250000 Sr\n0.496581 0.750000 0.246581 Sr\n0.253419 0.750000 0.003419 Sr\n0.996581 0.746581 0.250000 Sr\n0.003419 0.253419 0.750000 Sr\n0.996581 0.750000 0.746581 Sr\n0.250000 0.996581 0.746581 Sr\n0.750000 0.746581 0.996581 Sr\n0.246581 0.250000 0.496581 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.746581 0.996581 0.750000 Sr\n0.000000 0.500000 0.000000 Sr\n0.503419 0.753419 0.750000 Sr\n0.003419 0.250000 0.253419 Sr\n0.246581 0.496581 0.750000 Sr\n0.750000 0.003419 0.253419 Sr\n0.753419 0.503419 0.250000 Sr\n0.750000 0.246581 0.496581 Sr\n0.250000 0.753419 0.503419 Sr\n0.250000 0.253419 0.003419 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.750000 0.503419 0.753419 Sr\n0.253419 0.003419 0.250000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.496581 0.246581 Sr\n0.753419 0.750000 0.503419 Sr\n0.250000 0.250000 0.250000 Li\n0.000000 0.750000 0.500000 Li\n0.500000 0.000000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.250000 0.500000 Li\n0.250000 0.500000 0.000000 Li\n0.750000 0.500000 0.000000 Li\n0.500000 0.000000 0.750000 Li\n0.735099 0.250000 0.764901 B\n0.264901 0.014901 0.029803 B\n0.235099 0.470197 0.485099 B\n0.014901 0.029803 0.264901 B\n0.485099 0.235099 0.470197 B\n0.750000 0.235099 0.264901 B\n0.250000 0.985099 0.514901 B\n0.264901 0.750000 0.235099 B\n0.735099 0.985099 0.970197 B\n0.529803 0.514901 0.764901 B\n0.470197 0.485099 0.235099 B\n0.970197 0.735099 0.985099 B\n0.485099 0.750000 0.014901 B\n0.764901 0.529803 0.514901 B\n0.029803 0.264901 0.014901 B\n0.014901 0.485099 0.750000 B\n0.985099 0.970197 0.735099 B\n0.985099 0.514901 0.250000 B\n0.750000 0.014901 0.485099 B\n0.250000 0.764901 0.735099 B\n0.235099 0.264901 0.750000 B\n0.514901 0.250000 0.985099 B\n0.514901 0.764901 0.529803 B\n0.764901 0.735099 0.250000 B\n0.950566 0.901132 0.200566 O\n0.450566 0.250000 0.049434 O\n0.901080 0.759537 0.897885 O\n0.003195 0.901080 0.641543 O\n0.138348 0.740463 0.641543 O\n0.700566 0.401132 0.450566 O\n0.240463 0.638348 0.141543 O\n0.740463 0.598920 0.602115 O\n0.141543 0.401080 0.503195 O\n0.858457 0.759537 0.361652 O\n0.358457 0.861652 0.259537 O\n0.141543 0.240463 0.638348 O\n0.950566 0.549434 0.750000 O\n0.996805 0.098920 0.358457 O\n0.901132 0.200566 0.950566 O\n0.858457 0.598920 0.496805 O\n0.496805 0.138348 0.897885 O\n0.450566 0.700566 0.401132 O\n0.003195 0.602115 0.361652 O\n0.299434 0.598868 0.549434 O\n0.759537 0.361652 0.858457 O\n0.897885 0.901080 0.759537 O\n0.602115 0.361652 0.003195 O\n0.901080 0.641543 0.003195 O\n0.598868 0.549434 0.299434 O\n0.503195 0.141543 0.401080 O\n0.641543 0.138348 0.740463 O\n0.098920 0.358457 0.996805 O\n0.397885 0.259537 0.401080 O\n0.861652 0.102115 0.503195 O\n0.250000 0.049434 0.450566 O\n0.259537 0.358457 0.861652 O\n0.750000 0.950566 0.549434 O\n0.641543 0.003195 0.901080 O\n0.098868 0.799434 0.049434 O\n0.996805 0.397885 0.638348 O\n0.598920 0.496805 0.858457 O\n0.740463 0.641543 0.138348 O\n0.240463 0.102115 0.098920 O\n0.638348 0.996805 0.397885 O\n0.598920 0.602115 0.740463 O\n0.361652 0.858457 0.759537 O\n0.799434 0.250000 0.700566 O\n0.098920 0.240463 0.102115 O\n0.638348 0.141543 0.240463 O\n0.602115 0.740463 0.598920 O\n0.750000 0.299434 0.200566 O\n0.049434 0.450566 0.250000 O\n0.496805 0.858457 0.598920 O\n0.200566 0.750000 0.299434 O\n0.897885 0.496805 0.138348 O\n0.250000 0.700566 0.799434 O\n0.549434 0.299434 0.598868 O\n0.759537 0.897885 0.901080 O\n0.049434 0.098868 0.799434 O\n0.401080 0.503195 0.141543 O\n0.138348 0.897885 0.496805 O\n0.861652 0.259537 0.358457 O\n0.200566 0.950566 0.901132 O\n0.299434 0.200566 0.750000 O\n0.503195 0.861652 0.102115 O\n0.358457 0.996805 0.098920 O\n0.102115 0.503195 0.861652 O\n0.397885 0.638348 0.996805 O\n0.259537 0.401080 0.397885 O\n0.401132 0.450566 0.700566 O\n0.700566 0.799434 0.250000 O\n0.401080 0.397885 0.259537 O\n0.102115 0.098920 0.240463 O\n0.549434 0.750000 0.950566 O\n0.799434 0.049434 0.098868 O\n0.361652 0.003195 0.602115 O\n",
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"elements": [
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