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{
"id": "mp-559721",
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"structure_string": "K4 B4 C4 F24\n1.0\n16.589579 0.000000 0.000000\n0.000000 4.914129 0.000000\n0.000000 1.337186 6.297772\nK B C F\n4 4 4 24\ndirect\n0.655163 0.180500 0.279920 K\n0.155163 0.819500 0.220080 K\n0.344837 0.819500 0.720080 K\n0.844837 0.180500 0.779920 K\n0.338916 0.285631 0.152467 B\n0.661084 0.714369 0.847533 B\n0.161084 0.285631 0.652467 B\n0.838916 0.714369 0.347533 B\n0.582273 0.614068 0.726551 C\n0.417727 0.385932 0.273449 C\n0.917727 0.614068 0.226551 C\n0.082273 0.385932 0.773449 C\n0.400102 0.413791 0.480149 F\n0.599898 0.586209 0.519851 F\n0.281692 0.506047 0.109682 F\n0.099898 0.413791 0.980149 F\n0.481222 0.199031 0.296955 F\n0.551014 0.363241 0.826896 F\n0.948986 0.363241 0.326896 F\n0.718308 0.493953 0.890318 F\n0.196107 0.047753 0.785270 F\n0.363552 0.224229 0.956289 F\n0.863552 0.775771 0.543711 F\n0.448986 0.636759 0.173104 F\n0.803893 0.952247 0.214730 F\n0.018778 0.199031 0.796955 F\n0.636448 0.775771 0.043711 F\n0.900102 0.586209 0.019851 F\n0.136448 0.224229 0.456289 F\n0.781692 0.493953 0.390318 F\n0.696107 0.952247 0.714730 F\n0.303893 0.047753 0.285270 F\n0.518778 0.800969 0.703045 F\n0.051014 0.636759 0.673104 F\n0.218308 0.506047 0.609682 F\n0.981222 0.800969 0.203045 F\n",
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{
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{
"id": "mp-1101719",
"created_at": "2022-09-04T14:42:12.836432Z",
"structure_string": "Na2 Cr6 O16\n1.0\n5.575876 0.000000 0.000000\n0.000000 6.728614 0.000000\n0.000000 0.000000 8.664836\nNa Cr O\n2 6 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.000000 0.276518 0.648438 Cr\n0.000000 0.723482 0.351562 Cr\n0.500000 0.776518 0.851562 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.223482 0.148438 Cr\n0.000000 0.920744 0.231355 O\n0.000000 0.079256 0.768645 O\n0.000000 0.477534 0.745812 O\n0.000000 0.522466 0.254188 O\n0.751451 0.784098 0.964046 O\n0.751451 0.215902 0.035954 O\n0.748549 0.715902 0.464046 O\n0.748549 0.284098 0.535954 O\n0.500000 0.420744 0.268645 O\n0.500000 0.977534 0.754188 O\n0.500000 0.022466 0.245812 O\n0.500000 0.579256 0.731355 O\n0.251451 0.715902 0.464046 O\n0.251451 0.284098 0.535954 O\n0.248549 0.215902 0.035954 O\n0.248549 0.784098 0.964046 O\n",
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"formula_full": "Na2 Cr6 O16",
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{
"id": "mp-1221085",
"created_at": "2022-09-04T14:42:12.839888Z",
"structure_string": "Na1 Ce1 Mo2 O8\n1.0\n-2.694289 2.694289 5.811342\n2.694289 -2.694289 5.811342\n2.694289 2.694289 -5.811342\nNa Ce Mo O\n1 1 2 8\ndirect\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.401234 0.522702 0.601176 O\n0.921526 0.800058 0.398824 O\n0.068432 0.157334 0.391222 O\n0.766112 0.677211 0.608778 O\n0.842666 0.233888 0.911099 O\n0.322789 0.931568 0.088901 O\n0.199942 0.598766 0.121468 O\n0.477298 0.078474 0.878532 O\n",
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"formula_full": "Na1 Ce1 Mo2 O8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 82
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{
"id": "mp-1193319",
"created_at": "2022-09-04T14:42:12.841664Z",
"structure_string": "Rb12 Sb4 S12\n1.0\n10.014420 0.000000 0.000000\n0.000000 10.014420 0.000000\n0.000000 0.000000 10.014420\nRb Sb S\n12 4 12\ndirect\n0.441328 0.941328 0.558672 Rb\n0.941328 0.558672 0.441328 Rb\n0.558672 0.441328 0.941328 Rb\n0.058672 0.058672 0.058672 Rb\n0.937377 0.437377 0.062623 Rb\n0.437377 0.062623 0.937377 Rb\n0.062623 0.937377 0.437377 Rb\n0.562623 0.562623 0.562623 Rb\n0.678749 0.178749 0.321251 Rb\n0.178749 0.321251 0.678749 Rb\n0.321251 0.678749 0.178749 Rb\n0.821251 0.821251 0.821251 Rb\n0.224003 0.724003 0.775997 Sb\n0.724003 0.775997 0.224003 Sb\n0.775997 0.224003 0.724003 Sb\n0.275997 0.275997 0.275997 Sb\n0.154486 0.958458 0.755859 S\n0.244141 0.654486 0.541542 S\n0.458458 0.744141 0.845514 S\n0.654486 0.541542 0.244141 S\n0.744141 0.845514 0.458458 S\n0.958458 0.755859 0.154486 S\n0.845514 0.458458 0.744141 S\n0.755859 0.154486 0.958458 S\n0.541542 0.244141 0.654486 S\n0.345514 0.041542 0.255859 S\n0.255859 0.345514 0.041542 S\n0.041542 0.255859 0.345514 S\n",
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"formula_full": "Rb12 Sb4 S12",
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{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
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{
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"structure_string": "Sm2 Ga9 Ru5\n1.0\n-3.109451 3.109451 6.831821\n3.109451 -3.109451 6.831821\n3.109451 3.109451 -6.831821\nSm Ga Ru\n2 9 5\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.441022 0.859247 0.000000 Ga\n0.140753 0.140753 0.581775 Ga\n0.859247 0.441022 0.000000 Ga\n0.859247 0.859247 0.418225 Ga\n0.558978 0.140753 0.000000 Ga\n0.140753 0.558978 0.000000 Ga\n0.558978 0.558978 0.418225 Ga\n0.000000 0.000000 0.000000 Ga\n0.441022 0.441022 0.581775 Ga\n0.178856 0.178856 0.000000 Ru\n0.821144 0.821144 0.000000 Ru\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
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{
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"structure_string": "Ce4 Sn1 O10\n1.0\n15.663981 -1.914758 0.000000\n15.663981 1.914758 0.000000\n15.429922 0.000000 3.308189\nCe Sn O\n4 1 10\ndirect\n0.602544 0.602544 0.602544 Ce\n0.200727 0.200727 0.200727 Ce\n0.799273 0.799273 0.799273 Ce\n0.397456 0.397456 0.397456 Ce\n0.000000 0.000000 0.000000 Sn\n0.046153 0.046153 0.046153 O\n0.850213 0.850213 0.850213 O\n0.448871 0.448871 0.448871 O\n0.652834 0.652834 0.652834 O\n0.252262 0.252262 0.252262 O\n0.347166 0.347166 0.347166 O\n0.149787 0.149787 0.149787 O\n0.747738 0.747738 0.747738 O\n0.953847 0.953847 0.953847 O\n0.551129 0.551129 0.551129 O\n",
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{
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"structure_string": "Ce2 Al11 Pd3\n1.0\n4.262779 0.000000 0.000000\n0.000000 4.262779 0.000000\n0.000000 0.000000 16.898018\nCe Al Pd\n2 11 3\ndirect\n0.000000 0.000000 0.998767 Ce\n0.000000 0.000000 0.502260 Ce\n0.500000 0.000000 0.338437 Al\n0.500000 0.000000 0.834077 Al\n0.000000 0.500000 0.338437 Al\n0.000000 0.500000 0.834077 Al\n0.500000 0.000000 0.166115 Al\n0.500000 0.000000 0.665742 Al\n0.000000 0.500000 0.166115 Al\n0.000000 0.500000 0.665742 Al\n0.500000 0.500000 0.926724 Al\n0.500000 0.500000 0.073118 Al\n0.500000 0.500000 0.568577 Al\n0.000000 0.000000 0.248340 Pd\n0.000000 0.000000 0.750873 Pd\n0.500000 0.500000 0.422601 Pd\n",
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{
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"structure_string": "Sr11 Ru10 O33\n1.0\n8.894832 0.000000 0.000000\n-3.565027 8.205745 0.000000\n-0.019002 -2.002954 9.527350\nSr Ru O\n11 10 33\ndirect\n0.385001 0.256675 0.042955 Sr\n0.213569 0.828131 0.127342 Sr\n0.043516 0.341840 0.211927 Sr\n0.872596 0.915306 0.300322 Sr\n0.681142 0.456294 0.408957 Sr\n0.500000 0.000000 0.500000 Sr\n0.318858 0.543706 0.591043 Sr\n0.127404 0.084694 0.699678 Sr\n0.956484 0.658160 0.788073 Sr\n0.786431 0.171869 0.872658 Sr\n0.614999 0.743325 0.957045 Sr\n0.815774 0.544853 0.090751 Ru\n0.636832 0.089788 0.182801 Ru\n0.451874 0.635741 0.271340 Ru\n0.270512 0.181005 0.366525 Ru\n0.090570 0.724451 0.452049 Ru\n0.909430 0.275549 0.547951 Ru\n0.729488 0.818995 0.633475 Ru\n0.548126 0.364259 0.728660 Ru\n0.363168 0.910212 0.817199 Ru\n0.184226 0.455147 0.909249 Ru\n0.904886 0.761813 0.049542 O\n0.723550 0.311230 0.140594 O\n0.808367 0.045940 0.095668 O\n0.500000 0.000000 0.000000 O\n0.541100 0.861229 0.227582 O\n0.633515 0.585777 0.182586 O\n0.317470 0.546890 0.087889 O\n0.362362 0.407679 0.320537 O\n0.142508 0.095596 0.193323 O\n0.449177 0.137901 0.279170 O\n0.183054 0.955621 0.412935 O\n0.273477 0.681928 0.364665 O\n0.951457 0.631944 0.272482 O\n0.000000 0.500000 0.500000 O\n0.089823 0.230857 0.458702 O\n0.768147 0.179543 0.366878 O\n0.816946 0.044379 0.587065 O\n0.910177 0.769143 0.541298 O\n0.586378 0.722644 0.448873 O\n0.637638 0.592321 0.679463 O\n0.726523 0.318072 0.635335 O\n0.413622 0.277356 0.551127 O\n0.458900 0.138771 0.772418 O\n0.550823 0.862099 0.720830 O\n0.231853 0.820457 0.633122 O\n0.276450 0.688770 0.859406 O\n0.366485 0.414223 0.817414 O\n0.048543 0.368056 0.727518 O\n0.095114 0.238187 0.950458 O\n0.191633 0.954060 0.904332 O\n0.857492 0.904404 0.806677 O\n0.000000 0.500000 0.000000 O\n0.682530 0.453110 0.912111 O\n",
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"elements": [
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],
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"density": 5.975790063616171,
"density_atomic": 0.07765436510646767,
"volume": 695.3891120732691,
"volume_molar": 7.755057621993781,
"formula_full": "Sr11 Ru10 O33",
"formula_reduced": "Sr11Ru10O33",
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"updated_at": "2021-11-28T01:35:34.813000Z",
"spacegroup": 2
},
{
"id": "mp-776046",
"created_at": "2022-09-04T14:42:12.805403Z",
"structure_string": "Ti1 Fe3 Sb2 P6 O24\n1.0\n7.758445 -4.371900 0.000000\n7.758445 4.371900 0.000000\n5.294871 0.000000 7.160400\nTi Fe Sb P O\n1 3 2 6 24\ndirect\n0.145211 0.145211 0.145211 Ti\n0.844007 0.844007 0.844007 Fe\n0.649050 0.649050 0.649050 Fe\n0.351935 0.351935 0.351935 Fe\n0.985915 0.985915 0.985915 Sb\n0.499086 0.499086 0.499086 Sb\n0.047365 0.751097 0.453788 P\n0.751097 0.453788 0.047365 P\n0.453788 0.047365 0.751097 P\n0.539231 0.964483 0.248135 P\n0.248135 0.539231 0.964483 P\n0.964483 0.248135 0.539231 P\n0.473272 0.895137 0.705585 O\n0.895137 0.705585 0.473272 O\n0.733970 0.941732 0.077800 O\n0.705585 0.473272 0.895137 O\n0.384627 0.015411 0.181905 O\n0.555280 0.771957 0.406638 O\n0.077800 0.733970 0.941732 O\n0.406638 0.555280 0.771957 O\n0.010694 0.798836 0.615346 O\n0.771957 0.406638 0.555280 O\n0.080141 0.918535 0.266253 O\n0.798836 0.615346 0.010694 O\n0.181905 0.384627 0.015411 O\n0.941732 0.077800 0.733970 O\n0.239264 0.583170 0.435745 O\n0.015411 0.181905 0.384627 O\n0.583170 0.435745 0.239264 O\n0.918535 0.266253 0.080141 O\n0.435745 0.239264 0.583170 O\n0.615346 0.010694 0.798836 O\n0.301580 0.511096 0.116724 O\n0.266253 0.080141 0.918535 O\n0.116724 0.301580 0.511096 O\n0.511096 0.116724 0.301580 O\n",
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"elements": [
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"chemical_system": "Fe-O-P-Sb-Ti",
"density": 3.516793219224226,
"density_atomic": 0.07411230417785296,
"volume": 485.7493016761164,
"volume_molar": 8.125696302125768,
"formula_full": "Ti1 Fe3 Sb2 P6 O24",
"formula_reduced": "TiFe3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -281.0588597,
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"updated_at": "2021-11-28T01:35:35.369000Z",
"spacegroup": 146
},
{
"id": "mp-1174378",
"created_at": "2022-09-04T14:42:06.474447Z",
"structure_string": "Li8 Mn6 O14\n1.0\n1.442472 10.490552 0.000000\n-1.442472 10.490552 0.000000\n0.000000 1.742480 8.636385\nLi Mn O\n8 6 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.361297 0.361297 0.075357 Li\n0.215497 0.215497 0.647728 Li\n0.069898 0.069898 0.180126 Li\n0.930102 0.930102 0.819874 Li\n0.784503 0.784503 0.352272 Li\n0.638703 0.638703 0.924643 Li\n0.500000 0.500000 0.000000 Li\n0.069258 0.069258 0.734391 Mn\n0.930742 0.930742 0.265609 Mn\n0.788956 0.788956 0.857502 Mn\n0.640677 0.640677 0.439072 Mn\n0.359323 0.359323 0.560928 Mn\n0.211044 0.211044 0.142498 Mn\n0.506032 0.506032 0.748835 O\n0.365863 0.365863 0.307236 O\n0.224257 0.224257 0.881505 O\n0.075579 0.075579 0.489077 O\n0.928745 0.928745 0.058324 O\n0.794441 0.794441 0.594320 O\n0.645165 0.645165 0.174141 O\n0.493968 0.493968 0.251165 O\n0.354835 0.354835 0.825859 O\n0.205559 0.205559 0.405680 O\n0.071255 0.071255 0.941676 O\n0.924421 0.924421 0.510923 O\n0.775743 0.775743 0.118495 O\n0.634137 0.634137 0.692764 O\n",
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"elements": [
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],
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"density": 3.8699388682868667,
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"volume": 261.3772128961179,
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"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
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}
]
}