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{
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{
"id": "mp-1046490",
"created_at": "2022-09-04T14:46:12.866590Z",
"structure_string": "Sr2 Fe2 P4 O16\n1.0\n5.782535 0.000000 0.000000\n-1.201013 7.132139 0.000000\n-1.866914 -3.423995 8.233065\nSr Fe P O\n2 2 4 16\ndirect\n0.257587 0.793946 0.055400 Sr\n0.742413 0.206054 0.944600 Sr\n0.685963 0.830079 0.545865 Fe\n0.314037 0.169921 0.454135 Fe\n0.399154 0.419110 0.231833 P\n0.600846 0.580890 0.768167 P\n0.843943 0.028961 0.301925 P\n0.156057 0.971039 0.698075 P\n0.824488 0.568087 0.888697 O\n0.615976 0.450432 0.162090 O\n0.643835 0.785905 0.744408 O\n0.949510 0.090053 0.701853 O\n0.384024 0.549568 0.837910 O\n0.999039 0.755843 0.572426 O\n0.000961 0.244157 0.427574 O\n0.279879 0.986956 0.868258 O\n0.356165 0.214095 0.255592 O\n0.720121 0.013044 0.131742 O\n0.175512 0.431913 0.111303 O\n0.434854 0.594352 0.397077 O\n0.565146 0.405648 0.602923 O\n0.638035 0.947207 0.371052 O\n0.050490 0.909947 0.298147 O\n0.361965 0.052793 0.628948 O\n",
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{
"id": "mp-631512",
"created_at": "2022-09-04T14:46:12.879726Z",
"structure_string": "Ba1 Ca1 Ru2\n1.0\n0.000000 3.532630 3.532630\n3.532630 0.000000 3.532630\n3.532630 3.532630 0.000000\nBa Ca Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Ba1 Ca1 Ru2",
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"spacegroup": 216
},
{
"id": "mp-18827",
"created_at": "2022-09-04T14:46:12.885661Z",
"structure_string": "Al6 V6 O24\n1.0\n6.627872 0.000000 0.000000\n-1.567076 7.693887 0.000000\n-2.766151 -1.576056 8.717504\nAl V O\n6 6 24\ndirect\n0.748573 0.698993 0.407628 Al\n0.251427 0.301007 0.592372 Al\n0.460667 0.881646 0.209472 Al\n0.539333 0.118354 0.790528 Al\n0.962867 0.306663 0.007371 Al\n0.037133 0.693337 0.992629 Al\n0.003005 0.995505 0.255356 V\n0.996995 0.004495 0.744644 V\n0.195017 0.600631 0.342754 V\n0.804983 0.399369 0.657246 V\n0.516386 0.299065 0.124598 V\n0.483614 0.700935 0.875402 V\n0.049436 0.850254 0.854344 O\n0.950564 0.149746 0.145656 O\n0.843674 0.133480 0.825236 O\n0.156326 0.866520 0.174764 O\n0.950824 0.478297 0.858876 O\n0.049176 0.521703 0.141124 O\n0.749279 0.704342 0.968482 O\n0.250721 0.295658 0.031518 O\n0.646072 0.271765 0.976150 O\n0.353928 0.728235 0.023850 O\n0.478486 0.884383 0.785760 O\n0.521514 0.115617 0.214240 O\n0.641951 0.490527 0.254630 O\n0.358049 0.509473 0.745370 O\n0.256457 0.435815 0.436304 O\n0.743543 0.564185 0.563696 O\n0.039860 0.702348 0.422916 O\n0.960140 0.297652 0.577084 O\n0.160430 0.100158 0.432434 O\n0.839570 0.899842 0.567566 O\n0.457402 0.742123 0.359779 O\n0.542598 0.257877 0.640221 O\n0.750002 0.864589 0.264124 O\n0.249998 0.135411 0.735876 O\n",
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],
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"formula_full": "Al6 V6 O24",
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},
{
"id": "mp-774765",
"created_at": "2022-09-04T14:46:12.888647Z",
"structure_string": "V3 Co1 Sn2 P6 O24\n1.0\n7.854518 -4.284026 0.000000\n7.854518 4.284026 0.000000\n5.517918 0.000000 7.042650\nV Co Sn P O\n3 1 2 6 24\ndirect\n0.647323 0.647323 0.647323 V\n0.854553 0.854553 0.854553 V\n0.351339 0.351339 0.351339 V\n0.148601 0.148601 0.148601 Co\n0.008572 0.008572 0.008572 Sn\n0.499929 0.499929 0.499929 Sn\n0.533574 0.963818 0.248689 P\n0.248689 0.533574 0.963818 P\n0.963818 0.248689 0.533574 P\n0.036478 0.749468 0.464641 P\n0.749468 0.464641 0.036478 P\n0.464641 0.036478 0.749468 P\n0.284146 0.506832 0.129639 O\n0.129639 0.284146 0.506832 O\n0.506832 0.129639 0.284146 O\n0.720596 0.936380 0.076530 O\n0.369040 0.985120 0.220136 O\n0.565977 0.779179 0.423696 O\n0.076530 0.720596 0.936380 O\n0.423696 0.565977 0.779179 O\n0.006961 0.784606 0.630208 O\n0.779179 0.423696 0.565977 O\n0.057942 0.924704 0.278989 O\n0.784606 0.630208 0.006961 O\n0.220136 0.369040 0.985120 O\n0.936380 0.076530 0.720596 O\n0.220997 0.573725 0.439348 O\n0.985120 0.220136 0.369040 O\n0.573725 0.439348 0.220997 O\n0.924704 0.278989 0.057942 O\n0.439348 0.220997 0.573725 O\n0.630208 0.006961 0.784606 O\n0.278989 0.057942 0.924704 O\n0.497020 0.873103 0.708152 O\n0.873103 0.708152 0.497020 O\n0.708152 0.497020 0.873103 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-O-P-Sn-V",
"density": 3.570162988269723,
"density_atomic": 0.07595646808200057,
"volume": 473.95568684335564,
"volume_molar": 7.928410722703245,
"formula_full": "V3 Co1 Sn2 P6 O24",
"formula_reduced": "V3CoSn2(PO4)6",
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"energy": -281.98580654,
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},
{
"id": "mp-1225539",
"created_at": "2022-09-04T14:46:12.889362Z",
"structure_string": "In23 Se28\n1.0\n4.123668 9.604554 0.000000\n-4.123668 9.604554 0.000000\n0.000000 6.032870 17.695239\nIn Se\n23 28\ndirect\n0.193085 0.193085 0.532762 In\n0.693094 0.693094 0.534716 In\n0.302635 0.804379 0.468625 In\n0.804379 0.302635 0.468625 In\n0.416565 0.416565 0.397487 In\n0.916150 0.916150 0.397522 In\n0.082183 0.582782 0.604892 In\n0.582782 0.082183 0.604892 In\n0.808614 0.808614 0.810272 In\n0.309912 0.309912 0.811126 In\n0.690987 0.190534 0.187693 In\n0.190534 0.690987 0.187693 In\n0.280330 0.280330 0.044843 In\n0.779675 0.779675 0.045914 In\n0.221290 0.722129 0.953045 In\n0.722129 0.221290 0.953045 In\n0.152601 0.152601 0.876494 In\n0.652160 0.652160 0.876033 In\n0.346588 0.847117 0.121785 In\n0.847117 0.346588 0.121785 In\n0.028089 0.028089 0.725791 In\n0.971147 0.470373 0.275567 In\n0.470373 0.971147 0.275567 In\n0.539769 0.539769 0.007960 Se\n0.039919 0.039919 0.009351 Se\n0.959013 0.461717 0.993371 Se\n0.461717 0.959013 0.993371 Se\n0.161394 0.161394 0.177597 Se\n0.660395 0.660395 0.178820 Se\n0.338661 0.842318 0.822595 Se\n0.842318 0.338661 0.822595 Se\n0.366755 0.366755 0.272063 Se\n0.866510 0.866510 0.272162 Se\n0.132210 0.634674 0.727438 Se\n0.634674 0.132210 0.727438 Se\n0.893065 0.893065 0.907884 Se\n0.392323 0.392323 0.909511 Se\n0.607332 0.106349 0.092684 Se\n0.106349 0.607332 0.092684 Se\n0.944648 0.944648 0.532355 Se\n0.444369 0.444369 0.532579 Se\n0.557097 0.057051 0.467174 Se\n0.057051 0.557097 0.467174 Se\n0.237704 0.237704 0.656957 Se\n0.738086 0.738086 0.656946 Se\n0.262197 0.762609 0.342792 Se\n0.762609 0.262197 0.342792 Se\n0.156832 0.156832 0.403491 Se\n0.656298 0.656298 0.406059 Se\n0.343559 0.847726 0.591493 Se\n0.847726 0.343559 0.591493 Se\n",
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"elements": [
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],
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"formula_full": "In23 Se28",
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{
"id": "mp-1214630",
"created_at": "2022-09-04T14:46:12.886440Z",
"structure_string": "Cd4 Re8 C8 N16 O40\n1.0\n10.704451 0.000000 0.000000\n0.000000 8.743389 0.000000\n0.000000 0.412463 15.697980\nCd Re C N O\n4 8 8 16 40\ndirect\n0.090830 0.136964 0.238222 Cd\n0.909170 0.863036 0.761778 Cd\n0.590830 0.363036 0.761778 Cd\n0.409170 0.636964 0.238222 Cd\n0.312429 0.320126 0.086425 Re\n0.687571 0.679874 0.913575 Re\n0.812429 0.179874 0.913575 Re\n0.187571 0.820126 0.086425 Re\n0.409252 0.022830 0.348631 Re\n0.590748 0.977170 0.651369 Re\n0.909252 0.477170 0.651369 Re\n0.090748 0.522830 0.348631 Re\n0.828276 0.286861 0.183588 C\n0.171724 0.713139 0.816412 C\n0.328276 0.213139 0.816412 C\n0.671724 0.786861 0.183588 C\n0.058703 0.062562 0.607085 C\n0.941297 0.937438 0.392915 C\n0.558703 0.437438 0.392915 C\n0.441297 0.562562 0.607085 C\n0.725609 0.372317 0.159565 N\n0.274391 0.627683 0.840435 N\n0.225609 0.127683 0.840435 N\n0.774391 0.872317 0.159565 N\n0.326463 0.507660 0.581394 N\n0.673537 0.492340 0.418606 N\n0.826463 0.992340 0.418606 N\n0.173537 0.007660 0.581394 N\n0.837936 0.419284 0.134173 N\n0.162064 0.580716 0.865827 N\n0.337936 0.080716 0.865827 N\n0.662064 0.919284 0.134173 N\n0.121933 0.122248 0.536901 N\n0.878067 0.877752 0.463099 N\n0.621933 0.377752 0.463099 N\n0.378067 0.622248 0.536901 N\n0.159579 0.291189 0.128584 O\n0.840421 0.708811 0.871416 O\n0.659579 0.208811 0.871416 O\n0.340421 0.791189 0.128584 O\n0.292105 0.097541 0.279805 O\n0.707895 0.902459 0.720195 O\n0.792105 0.402459 0.720195 O\n0.207895 0.597541 0.279805 O\n0.372436 0.066626 0.452687 O\n0.627564 0.933374 0.547313 O\n0.872436 0.433374 0.547313 O\n0.127564 0.566626 0.452687 O\n0.403343 0.436875 0.153342 O\n0.596657 0.563125 0.846658 O\n0.903343 0.063125 0.846658 O\n0.096657 0.936875 0.153342 O\n0.052304 0.394105 0.678316 O\n0.947696 0.605895 0.321684 O\n0.552304 0.105895 0.321684 O\n0.447696 0.894105 0.678316 O\n0.804152 0.098828 0.015700 O\n0.195848 0.901172 0.984300 O\n0.304152 0.401172 0.984300 O\n0.695848 0.598828 0.015700 O\n0.873050 0.178785 0.222754 O\n0.126950 0.821215 0.777246 O\n0.373050 0.321215 0.777246 O\n0.626950 0.678785 0.222754 O\n0.386313 0.144859 0.078956 O\n0.613687 0.855141 0.921044 O\n0.886313 0.355141 0.921044 O\n0.113687 0.644859 0.078956 O\n0.080131 0.320873 0.339644 O\n0.919869 0.679127 0.660356 O\n0.580131 0.179127 0.660356 O\n0.419869 0.820873 0.339644 O\n0.467535 0.442598 0.347500 O\n0.532465 0.557402 0.652500 O\n0.967535 0.057402 0.652500 O\n0.032465 0.942598 0.347500 O\n",
"nsites": 76,
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],
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"density_atomic": 0.05172799215819967,
"volume": 1469.223854031861,
"volume_molar": 11.641937969644157,
"formula_full": "Cd4 Re8 C8 N16 O40",
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"energy": -591.70577965,
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"spacegroup": 14
},
{
"id": "mp-1212470",
"created_at": "2022-09-04T14:46:12.887102Z",
"structure_string": "Ir4 Rh4 N20 Cl28\n1.0\n7.811004 0.000000 0.000000\n0.000000 10.731301 0.000000\n0.000000 3.648175 14.406949\nIr Rh N Cl\n4 4 20 28\ndirect\n0.250000 0.299117 0.638253 Ir\n0.750000 0.700883 0.361747 Ir\n0.250000 0.286698 0.138065 Ir\n0.750000 0.713302 0.861935 Ir\n0.250000 0.781697 0.140266 Rh\n0.750000 0.218303 0.859734 Rh\n0.250000 0.767437 0.621095 Rh\n0.750000 0.232563 0.378905 Rh\n0.423216 0.689927 0.084321 N\n0.576784 0.310073 0.915679 N\n0.923216 0.310073 0.915679 N\n0.076784 0.689927 0.084321 N\n0.500434 0.806367 0.598168 N\n0.499566 0.193633 0.401832 N\n0.000434 0.193633 0.401832 N\n0.999566 0.806367 0.598168 N\n0.250000 0.629019 0.707839 N\n0.750000 0.370981 0.292161 N\n0.250000 0.712921 0.256226 N\n0.750000 0.287079 0.743774 N\n0.422593 0.923714 0.126038 N\n0.577407 0.076286 0.873962 N\n0.922593 0.076286 0.873962 N\n0.077407 0.923714 0.126038 N\n0.250000 0.708962 0.504762 N\n0.750000 0.291038 0.495238 N\n0.250000 0.910830 0.688256 N\n0.750000 0.089170 0.311744 N\n0.250000 0.904328 0.965212 Cl\n0.750000 0.095672 0.034788 Cl\n0.250000 0.473995 0.020706 Cl\n0.750000 0.526005 0.979294 Cl\n0.250000 0.976240 0.491846 Cl\n0.750000 0.023760 0.508154 Cl\n0.250000 0.254888 0.798654 Cl\n0.750000 0.745112 0.201346 Cl\n0.957020 0.286797 0.139679 Cl\n0.042980 0.713203 0.860321 Cl\n0.457020 0.713203 0.860321 Cl\n0.542980 0.286797 0.139679 Cl\n0.250000 0.344110 0.479610 Cl\n0.750000 0.655890 0.520390 Cl\n0.250000 0.101917 0.254574 Cl\n0.750000 0.898083 0.745426 Cl\n0.250000 0.163655 0.031636 Cl\n0.750000 0.836345 0.968364 Cl\n0.960447 0.850071 0.356273 Cl\n0.039553 0.149929 0.643727 Cl\n0.460447 0.149929 0.643727 Cl\n0.539553 0.850071 0.356273 Cl\n0.954882 0.544030 0.364485 Cl\n0.045118 0.455970 0.635515 Cl\n0.454882 0.455970 0.635515 Cl\n0.545118 0.544030 0.364485 Cl\n0.250000 0.411174 0.244333 Cl\n0.750000 0.588826 0.755667 Cl\n",
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"formula_full": "Ir4 Rh4 N20 Cl28",
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