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{
"id": "mp-1211476",
"created_at": "2022-09-04T14:41:08.624207Z",
"structure_string": "La16 Mg4 Rh4\n1.0\n0.000000 7.224017 7.224017\n7.224017 0.000000 7.224017\n7.224017 7.224017 0.000000\nLa Mg Rh\n16 4 4\ndirect\n0.346269 0.346269 0.346269 La\n0.346269 0.346269 0.961193 La\n0.346269 0.961193 0.346269 La\n0.961193 0.346269 0.346269 La\n0.811913 0.188087 0.188087 La\n0.188087 0.811913 0.811913 La\n0.188087 0.811912 0.188087 La\n0.811913 0.188088 0.811913 La\n0.188087 0.188087 0.811913 La\n0.811912 0.811913 0.188088 La\n0.937987 0.562013 0.562013 La\n0.562013 0.937987 0.937987 La\n0.562013 0.937987 0.562013 La\n0.937987 0.562013 0.937987 La\n0.562013 0.562013 0.937987 La\n0.937987 0.937987 0.562013 La\n0.579738 0.579738 0.579738 Mg\n0.579738 0.579738 0.260787 Mg\n0.579738 0.260787 0.579738 Mg\n0.260787 0.579738 0.579738 Mg\n0.141899 0.141899 0.141899 Rh\n0.141899 0.141899 0.574304 Rh\n0.141899 0.574304 0.141899 Rh\n0.574304 0.141899 0.141899 Rh\n",
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{
"id": "mp-1193499",
"created_at": "2022-09-04T14:41:08.625022Z",
"structure_string": "Ag2 Pd2 I6 O18\n1.0\n7.266428 -0.001216 1.746512\n0.256816 7.319563 3.680183\n0.009706 0.069370 8.787160\nAg Pd I O\n2 2 6 18\ndirect\n0.318162 0.174134 0.161387 Ag\n0.681838 0.825866 0.838613 Ag\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.278857 0.206010 0.602569 I\n0.721143 0.793990 0.397431 I\n0.251274 0.645424 0.767013 I\n0.748726 0.354576 0.232987 I\n0.694310 0.283477 0.785651 I\n0.305690 0.716523 0.214349 I\n0.139663 0.222728 0.442827 O\n0.860337 0.777272 0.557173 O\n0.078286 0.221897 0.771837 O\n0.921714 0.778103 0.228163 O\n0.315744 0.448330 0.507724 O\n0.684256 0.551670 0.492276 O\n0.090768 0.857914 0.729759 O\n0.909232 0.142086 0.270241 O\n0.215265 0.559832 0.000995 O\n0.784735 0.440168 0.999005 O\n0.468840 0.767169 0.685623 O\n0.531160 0.232831 0.314377 O\n0.728411 0.067023 0.986740 O\n0.271589 0.932977 0.013260 O\n0.669939 0.163626 0.659171 O\n0.330061 0.836374 0.340829 O\n0.449174 0.323437 0.862995 O\n0.550826 0.676563 0.137005 O\n",
"nsites": 28,
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"elements": [
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"Pd",
"I",
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],
"chemical_system": "Ag-I-O-Pd",
"density": 5.273246955781274,
"density_atomic": 0.06016097107900303,
"volume": 465.41801932070825,
"volume_molar": 10.010045802106088,
"formula_full": "Ag2 Pd2 I6 O18",
"formula_reduced": "AgPd(IO3)3",
"formula_anonymous": "ABC3D9",
"energy": -134.88517552000002,
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"updated_at": "2021-11-28T01:35:09.764000Z",
"spacegroup": 2
},
{
"id": "mp-540872",
"created_at": "2022-09-04T14:41:08.632143Z",
"structure_string": "Ag4 Sb4 O12\n1.0\n0.000000 5.211863 5.211863\n5.211863 0.000000 5.211863\n5.211863 5.211863 0.000000\nAg Sb O\n4 4 12\ndirect\n0.625000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.700650 0.700650 0.299350 O\n0.299350 0.299350 0.700650 O\n0.700650 0.299350 0.700650 O\n0.299350 0.700650 0.299350 O\n0.299350 0.700650 0.700650 O\n0.700650 0.299350 0.299350 O\n0.549350 0.549350 0.950650 O\n0.950650 0.950650 0.549350 O\n0.549350 0.950650 0.549350 O\n0.950650 0.549350 0.950650 O\n0.950650 0.549350 0.549350 O\n0.549350 0.950650 0.950650 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ag-O-Sb",
"density": 6.512697115240278,
"density_atomic": 0.07063517512883613,
"volume": 283.14504725897103,
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"formula_full": "Ag4 Sb4 O12",
"formula_reduced": "AgSbO3",
"formula_anonymous": "ABC3",
"energy": -115.67974362,
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"updated_at": "2021-11-28T01:35:10.253000Z",
"spacegroup": 227
},
{
"id": "mp-672645",
"created_at": "2022-09-04T14:41:08.638748Z",
"structure_string": "Ti4 Si4 Rh4\n1.0\n3.832653 0.000000 0.000000\n0.000000 6.276026 0.000000\n0.000000 0.000000 7.279585\nTi Si Rh\n4 4 4\ndirect\n0.750000 0.024503 0.182484 Ti\n0.750000 0.524503 0.317516 Ti\n0.250000 0.475497 0.682484 Ti\n0.250000 0.975497 0.817516 Ti\n0.250000 0.231567 0.378291 Si\n0.750000 0.768433 0.621709 Si\n0.250000 0.731567 0.121709 Si\n0.750000 0.268433 0.878291 Si\n0.750000 0.153086 0.563662 Rh\n0.250000 0.346914 0.063662 Rh\n0.750000 0.653086 0.936338 Rh\n0.250000 0.846914 0.436338 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Ti",
"density": 6.784636780988309,
"density_atomic": 0.06853152397103493,
"volume": 175.1018991650009,
"volume_molar": 8.787402367624683,
"formula_full": "Ti4 Si4 Rh4",
"formula_reduced": "TiSiRh",
"formula_anonymous": "ABC",
"energy": -94.09973509,
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"updated_at": "2021-11-28T01:35:23.402000Z",
"spacegroup": 62
},
{
"id": "mp-642228",
"created_at": "2022-09-04T14:41:08.654130Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.250414 0.000000 0.000000\n0.000000 9.199812 0.000000\n0.000000 0.000000 18.576097\nMg Si O\n16 16 48\ndirect\n0.936556 0.494175 0.852895 Mg\n0.912538 0.166692 0.893450 Mg\n0.587462 0.666692 0.106550 Mg\n0.087462 0.333308 0.393450 Mg\n0.412538 0.333308 0.893450 Mg\n0.563444 0.994175 0.147105 Mg\n0.912538 0.666692 0.606550 Mg\n0.936556 0.994175 0.647105 Mg\n0.587462 0.166692 0.393450 Mg\n0.436556 0.005825 0.852895 Mg\n0.563444 0.494175 0.352895 Mg\n0.063444 0.005825 0.352895 Mg\n0.087462 0.833308 0.106550 Mg\n0.063444 0.505825 0.147105 Mg\n0.436556 0.505825 0.647105 Mg\n0.412538 0.833308 0.606550 Mg\n0.071394 0.233360 0.222523 Si\n0.428606 0.233360 0.722523 Si\n0.274249 0.656125 0.470337 Si\n0.225751 0.156125 0.529663 Si\n0.571394 0.266640 0.222523 Si\n0.928606 0.766640 0.777477 Si\n0.725751 0.843875 0.970337 Si\n0.725751 0.343875 0.529663 Si\n0.774249 0.843875 0.470337 Si\n0.225751 0.656125 0.970337 Si\n0.774249 0.343875 0.029663 Si\n0.071394 0.733360 0.277477 Si\n0.571394 0.766640 0.277477 Si\n0.274249 0.156125 0.029663 Si\n0.428606 0.733360 0.777477 Si\n0.928606 0.266640 0.722523 Si\n0.246161 0.650430 0.059109 O\n0.253839 0.650430 0.559109 O\n0.045184 0.768253 0.444892 O\n0.953373 0.293012 0.811443 O\n0.753839 0.849570 0.559109 O\n0.339890 0.625593 0.292931 O\n0.339890 0.125593 0.207069 O\n0.453373 0.706988 0.688557 O\n0.688034 0.628816 0.806272 O\n0.160110 0.625593 0.792931 O\n0.839890 0.874407 0.292931 O\n0.253839 0.150430 0.940891 O\n0.160110 0.125593 0.707069 O\n0.311966 0.371184 0.193728 O\n0.730942 0.499211 0.570716 O\n0.246161 0.150430 0.440891 O\n0.454816 0.768253 0.944892 O\n0.545184 0.231747 0.055108 O\n0.811966 0.128816 0.193728 O\n0.311966 0.871184 0.306272 O\n0.188034 0.871184 0.806272 O\n0.811966 0.628816 0.306272 O\n0.954816 0.231747 0.555108 O\n0.769058 0.499211 0.070716 O\n0.688034 0.128816 0.693728 O\n0.746161 0.349570 0.440891 O\n0.045184 0.268253 0.055108 O\n0.046627 0.206988 0.311443 O\n0.546627 0.793012 0.188557 O\n0.545184 0.731747 0.444892 O\n0.660110 0.874407 0.792931 O\n0.230942 0.000789 0.570716 O\n0.269058 0.500789 0.429284 O\n0.753839 0.349570 0.940891 O\n0.230942 0.500789 0.929284 O\n0.269058 0.000789 0.070716 O\n0.546627 0.293012 0.311443 O\n0.954816 0.731747 0.944892 O\n0.746161 0.849570 0.059109 O\n0.453373 0.206988 0.811443 O\n0.454816 0.268253 0.555108 O\n0.769058 0.999211 0.429284 O\n0.046627 0.706988 0.188557 O\n0.660110 0.374407 0.707069 O\n0.953373 0.793012 0.688557 O\n0.730942 0.999211 0.929284 O\n0.188034 0.371184 0.693728 O\n0.839890 0.374407 0.207069 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Mg-O-Si",
"density": 2.9725347365795702,
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"volume": 897.2779016846998,
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"formula_full": "Mg16 Si16 O48",
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"spacegroup": 61
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{
"id": "mp-1183744",
"created_at": "2022-09-04T14:41:08.660639Z",
"structure_string": "Ce1 Mg1 Hg2\n1.0\n0.000000 3.666700 3.666700\n3.666700 0.000000 3.666700\n3.666700 3.666700 0.000000\nCe Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-2685",
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"structure_string": "Hg1 Pd1\n1.0\n3.082769 0.000000 0.000000\n0.000000 3.082769 0.000000\n0.000000 0.000000 3.827903\nHg Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "mp-1213406",
"created_at": "2022-09-04T14:41:08.664730Z",
"structure_string": "Cs2 Fe2 O4 F8\n1.0\n3.392353 6.125354 0.000000\n-3.392353 6.125354 0.000000\n0.000000 3.899015 6.747483\nCs Fe O F\n2 2 4 8\ndirect\n0.766476 0.233524 0.750000 Cs\n0.233524 0.766476 0.250000 Cs\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.494548 0.807230 0.755185 O\n0.505452 0.192770 0.244815 O\n0.192770 0.505452 0.744815 O\n0.807230 0.494548 0.255185 O\n0.725481 0.736283 0.899751 F\n0.274519 0.263717 0.100249 F\n0.263717 0.274519 0.600249 F\n0.736283 0.725481 0.399751 F\n0.264700 0.938357 0.520399 F\n0.735300 0.061643 0.479601 F\n0.061643 0.735300 0.979601 F\n0.938357 0.264700 0.020399 F\n",
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"formula_full": "Cs2 Fe2 O4 F8",
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{
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{
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{
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{
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