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{
"id": "mp-8059",
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"structure_string": "Si8 O16\n1.0\n7.239908 0.000000 0.000000\n0.000000 7.239908 0.000000\n0.000000 0.000000 7.239908\nSi O\n8 16\ndirect\n0.981840 0.518160 0.481840 Si\n0.518160 0.481840 0.981840 Si\n0.481840 0.981840 0.518160 Si\n0.018160 0.018160 0.018160 Si\n0.724158 0.775842 0.224158 Si\n0.775842 0.224158 0.724158 Si\n0.224158 0.724158 0.775842 Si\n0.275842 0.275842 0.275842 Si\n0.860429 0.343891 0.554352 O\n0.360429 0.156109 0.445648 O\n0.139571 0.843891 0.945648 O\n0.156109 0.445648 0.360429 O\n0.945648 0.139571 0.843891 O\n0.445648 0.360429 0.156109 O\n0.343891 0.554352 0.860429 O\n0.554352 0.860429 0.343891 O\n0.146943 0.146943 0.146943 O\n0.353057 0.853057 0.646943 O\n0.646943 0.353057 0.853057 O\n0.853057 0.646943 0.353057 O\n0.639571 0.656109 0.054352 O\n0.054352 0.639571 0.656109 O\n0.656109 0.054352 0.639571 O\n0.843891 0.945648 0.139571 O\n",
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{
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"structure_string": "Mg14 Ga1 B1 O16\n1.0\n8.568070 0.000000 0.000000\n0.000000 8.568070 0.000000\n-0.000000 0.000000 4.259845\nMg Ga B O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.244244 0.500000 Mg\n-0.000000 0.755756 0.500000 Mg\n0.500000 0.245875 0.500000 Mg\n0.500000 0.754125 0.500000 Mg\n0.244244 -0.000000 0.500000 Mg\n0.245875 0.500000 0.500000 Mg\n0.755756 -0.000000 0.500000 Mg\n0.754125 0.500000 0.500000 Mg\n0.242678 0.242678 0.000000 Mg\n0.242678 0.757322 -0.000000 Mg\n0.757322 0.242678 0.000000 Mg\n0.757322 0.757322 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n-0.000000 -0.000000 0.000000 B\n0.268496 -0.000000 0.000000 O\n0.263405 0.500000 0.000000 O\n0.731504 -0.000000 0.000000 O\n0.736595 0.500000 -0.000000 O\n0.250311 0.250311 0.500000 O\n0.250311 0.749689 0.500000 O\n0.749689 0.250311 0.500000 O\n0.749689 0.749689 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268496 -0.000000 O\n-0.000000 0.731504 0.000000 O\n0.500000 0.263405 0.000000 O\n0.500000 0.736595 0.000000 O\n",
"nsites": 32,
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"elements": [
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"B",
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],
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"density": 3.5937349648387036,
"density_atomic": 0.10232698294133086,
"volume": 312.7229893834277,
"volume_molar": 5.885193315484335,
"formula_full": "Mg14 Ga1 B1 O16",
"formula_reduced": "Mg14GaBO16",
"formula_anonymous": "ABC14D16",
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"updated_at": "2021-11-28T01:35:50.015000Z",
"spacegroup": 123
},
{
"id": "mp-560613",
"created_at": "2022-09-04T14:42:11.126801Z",
"structure_string": "Na16 Te8 O32\n1.0\n5.250669 0.000000 0.000000\n0.000000 10.794765 0.000000\n0.000000 3.282872 13.683900\nNa Te O\n16 8 32\ndirect\n0.109797 0.955971 0.684732 Na\n0.748054 0.567018 0.599301 Na\n0.262933 0.643989 0.196725 Na\n0.737067 0.356011 0.803275 Na\n0.248054 0.432982 0.900699 Na\n0.237067 0.643989 0.696725 Na\n0.762933 0.356011 0.303275 Na\n0.390203 0.955971 0.184732 Na\n0.754126 0.870529 0.534523 Na\n0.890203 0.044029 0.315268 Na\n0.751946 0.567018 0.099301 Na\n0.609797 0.044029 0.815268 Na\n0.251946 0.432982 0.400699 Na\n0.745874 0.870529 0.034523 Na\n0.254126 0.129471 0.965477 Na\n0.245874 0.129471 0.465477 Na\n0.724223 0.709334 0.816764 Te\n0.275777 0.290666 0.183236 Te\n0.224223 0.290666 0.683236 Te\n0.276017 0.777223 0.422735 Te\n0.723983 0.222777 0.577265 Te\n0.776017 0.222777 0.077265 Te\n0.223983 0.777223 0.922735 Te\n0.775777 0.709334 0.316764 Te\n0.094520 0.815761 0.287025 O\n0.637044 0.764674 0.190937 O\n0.596693 0.861516 0.356139 O\n0.452255 0.322319 0.048360 O\n0.350983 0.931181 0.941998 O\n0.952255 0.677681 0.451640 O\n0.583895 0.558540 0.796187 O\n0.916374 0.279671 0.953146 O\n0.903307 0.861516 0.856139 O\n0.137044 0.235326 0.309063 O\n0.083626 0.720329 0.046854 O\n0.547745 0.677681 0.951640 O\n0.405480 0.815761 0.787025 O\n0.362956 0.235326 0.809063 O\n0.547474 0.369459 0.621983 O\n0.583626 0.279671 0.453146 O\n0.594520 0.184239 0.212975 O\n0.047745 0.322319 0.548360 O\n0.850983 0.068819 0.558002 O\n0.047474 0.630541 0.878017 O\n0.416105 0.441460 0.203813 O\n0.905480 0.184239 0.712975 O\n0.416374 0.720329 0.546854 O\n0.096693 0.138484 0.143861 O\n0.083895 0.441460 0.703813 O\n0.149017 0.931181 0.441998 O\n0.403307 0.138484 0.643861 O\n0.649017 0.068819 0.058002 O\n0.452526 0.630541 0.378017 O\n0.952526 0.369459 0.121983 O\n0.916105 0.558540 0.296187 O\n0.862956 0.764674 0.690937 O\n",
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"elements": [
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"Te",
"O"
],
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"volume": 775.5998661036951,
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"formula_full": "Na16 Te8 O32",
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"updated_at": "2021-11-28T01:35:42.239000Z",
"spacegroup": 14
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{
"id": "mp-6276",
"created_at": "2022-09-04T14:42:04.229397Z",
"structure_string": "K8 Cd8 S12 O48\n1.0\n10.481179 0.000000 0.000000\n0.000000 10.481179 0.000000\n0.000000 0.000000 10.481179\nK Cd S O\n8 8 12 48\ndirect\n0.688365 0.188365 0.311635 K\n0.311635 0.688365 0.188365 K\n0.945855 0.554145 0.445855 K\n0.811635 0.811635 0.811635 K\n0.054145 0.054145 0.054145 K\n0.445855 0.945855 0.554145 K\n0.554145 0.445855 0.945855 K\n0.188365 0.311635 0.688365 K\n0.326724 0.326724 0.326724 Cd\n0.173276 0.673276 0.826724 Cd\n0.826724 0.173276 0.673276 Cd\n0.673276 0.826724 0.173276 Cd\n0.417627 0.082373 0.917627 Cd\n0.082373 0.917627 0.417627 Cd\n0.582373 0.582373 0.582373 Cd\n0.917627 0.417627 0.082373 Cd\n0.269497 0.624932 0.510416 S\n0.769497 0.875068 0.489584 S\n0.730503 0.124932 0.989584 S\n0.875068 0.489584 0.769497 S\n0.989584 0.730503 0.124932 S\n0.489584 0.769497 0.875068 S\n0.624932 0.510416 0.269497 S\n0.510416 0.269497 0.624932 S\n0.124932 0.989584 0.730503 S\n0.230503 0.375068 0.010416 S\n0.010416 0.230503 0.375068 S\n0.375068 0.010416 0.230503 S\n0.583325 0.763442 0.981087 O\n0.083325 0.736558 0.018913 O\n0.416675 0.263442 0.518913 O\n0.736558 0.018913 0.083325 O\n0.518913 0.416675 0.263442 O\n0.018913 0.083325 0.736558 O\n0.763442 0.981087 0.583325 O\n0.981087 0.583325 0.763442 O\n0.263442 0.518913 0.416675 O\n0.236558 0.481087 0.916675 O\n0.481087 0.916675 0.236558 O\n0.916675 0.236558 0.481087 O\n0.074584 0.859775 0.761717 O\n0.574584 0.640225 0.238283 O\n0.925416 0.359775 0.738283 O\n0.640225 0.238283 0.574584 O\n0.738283 0.925416 0.359775 O\n0.238283 0.574584 0.640225 O\n0.674455 0.778031 0.528945 O\n0.859775 0.761717 0.074584 O\n0.359775 0.738283 0.925416 O\n0.140225 0.261717 0.425416 O\n0.261717 0.425416 0.140225 O\n0.425416 0.140225 0.261717 O\n0.221969 0.028945 0.825545 O\n0.721969 0.471055 0.174455 O\n0.778031 0.528945 0.674455 O\n0.471055 0.174455 0.721969 O\n0.099855 0.316663 0.010293 O\n0.010293 0.099855 0.316663 O\n0.316663 0.010293 0.099855 O\n0.183337 0.989707 0.599855 O\n0.510293 0.400145 0.683337 O\n0.683337 0.510293 0.400145 O\n0.489707 0.900145 0.816663 O\n0.989707 0.599855 0.183337 O\n0.816663 0.489707 0.900145 O\n0.599855 0.183337 0.989707 O\n0.900145 0.816663 0.489707 O\n0.400145 0.683337 0.510293 O\n0.278031 0.971055 0.325545 O\n0.325545 0.278031 0.971055 O\n0.971055 0.325545 0.278031 O\n0.528945 0.674455 0.778031 O\n0.825545 0.221969 0.028945 O\n0.028945 0.825545 0.221969 O\n0.174455 0.721969 0.471055 O\n0.761717 0.074584 0.859775 O\n",
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"formula_full": "K8 Cd8 S12 O48",
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"spacegroup": 198
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{
"id": "mp-558806",
"created_at": "2022-09-04T14:42:02.809339Z",
"structure_string": "Hg4 Te8 C8 N8 F64\n1.0\n9.978041 0.000000 0.000000\n0.000000 11.023660 0.000000\n0.000000 0.000000 13.099678\nHg Te C N F\n4 8 8 8 64\ndirect\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.273328 0.422984 0.806111 Te\n0.726672 0.077016 0.306111 Te\n0.226672 0.922984 0.193889 Te\n0.726672 0.577016 0.193889 Te\n0.226672 0.422984 0.306111 Te\n0.273328 0.922984 0.693889 Te\n0.773328 0.577016 0.693889 Te\n0.773328 0.077016 0.806111 Te\n0.646661 0.737803 0.022121 C\n0.353339 0.762197 0.522121 C\n0.146661 0.762197 0.022121 C\n0.146661 0.262197 0.477879 C\n0.353339 0.262197 0.977879 C\n0.646661 0.237803 0.477879 C\n0.853339 0.237803 0.977879 C\n0.853339 0.737803 0.522121 C\n0.371158 0.376864 0.932165 N\n0.128842 0.876864 0.067835 N\n0.871158 0.123136 0.932165 N\n0.628842 0.623136 0.067835 N\n0.128842 0.376864 0.432165 N\n0.371158 0.876864 0.567835 N\n0.871158 0.623136 0.567835 N\n0.628842 0.123136 0.432165 N\n0.174693 0.278395 0.796674 F\n0.903373 0.641422 0.781882 F\n0.886865 0.332639 0.916144 F\n0.674693 0.721605 0.703326 F\n0.132826 0.071622 0.190822 F\n0.276148 0.740431 0.991014 F\n0.613135 0.332639 0.416144 F\n0.131600 0.995764 0.622143 F\n0.723852 0.259569 0.008986 F\n0.368400 0.495764 0.377857 F\n0.096627 0.358578 0.218118 F\n0.867174 0.428378 0.690822 F\n0.325307 0.778395 0.203326 F\n0.903373 0.141422 0.718118 F\n0.223852 0.240431 0.008986 F\n0.825307 0.221605 0.296674 F\n0.113135 0.667361 0.083856 F\n0.932327 0.243833 0.062744 F\n0.631600 0.004236 0.877857 F\n0.674693 0.221605 0.796674 F\n0.632826 0.428378 0.190822 F\n0.868400 0.004236 0.377857 F\n0.631600 0.504236 0.622143 F\n0.596627 0.141422 0.218118 F\n0.886865 0.832639 0.583856 F\n0.596627 0.641422 0.281882 F\n0.932327 0.743833 0.437256 F\n0.223852 0.740431 0.491014 F\n0.186578 0.478046 0.686868 F\n0.613135 0.832639 0.083856 F\n0.067673 0.256167 0.562744 F\n0.686578 0.521954 0.813132 F\n0.113135 0.167361 0.416144 F\n0.386865 0.167361 0.916144 F\n0.686578 0.021954 0.686868 F\n0.313422 0.978046 0.313132 F\n0.776148 0.759569 0.991014 F\n0.867174 0.928378 0.809178 F\n0.067673 0.756167 0.937256 F\n0.868400 0.504236 0.122143 F\n0.131600 0.495764 0.877857 F\n0.776148 0.259569 0.508986 F\n0.186578 0.978046 0.813132 F\n0.276148 0.240431 0.508986 F\n0.325307 0.278395 0.296674 F\n0.174693 0.778395 0.703326 F\n0.567673 0.243833 0.562744 F\n0.632826 0.928378 0.309178 F\n0.567673 0.743833 0.937256 F\n0.403373 0.358578 0.718118 F\n0.096627 0.858578 0.281882 F\n0.368400 0.995764 0.122143 F\n0.403373 0.858578 0.781882 F\n0.367174 0.571622 0.809178 F\n0.825307 0.721605 0.203326 F\n0.432327 0.756167 0.437256 F\n0.813422 0.521954 0.313132 F\n0.386865 0.667361 0.583856 F\n0.367174 0.071622 0.690822 F\n0.313422 0.478046 0.186868 F\n0.723852 0.759569 0.491014 F\n0.432327 0.256167 0.062744 F\n0.813422 0.021954 0.186868 F\n0.132826 0.571622 0.309178 F\n",
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{
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