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{
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{
"id": "mp-772219",
"created_at": "2022-09-04T14:42:28.568341Z",
"structure_string": "Ba8 La8 I40\n1.0\n27.082041 0.000000 0.000000\n0.000000 8.551655 0.000000\n0.000000 0.021577 11.998105\nBa La I\n8 8 40\ndirect\n0.475536 0.122494 0.739658 Ba\n0.741979 0.339602 0.500790 Ba\n0.975536 0.377506 0.760342 Ba\n0.241979 0.160398 0.999210 Ba\n0.758021 0.839602 0.000790 Ba\n0.024464 0.622494 0.239658 Ba\n0.258021 0.660398 0.499210 Ba\n0.524464 0.877506 0.260342 Ba\n0.625788 0.266198 0.949959 La\n0.125788 0.233802 0.550041 La\n0.885493 0.239856 0.109244 La\n0.385493 0.260144 0.390756 La\n0.614507 0.739856 0.609244 La\n0.114507 0.760144 0.890756 La\n0.874212 0.766198 0.449959 La\n0.374212 0.733802 0.050041 La\n0.882541 0.064368 0.882971 I\n0.650787 0.052434 0.500399 I\n0.837194 0.079467 0.552022 I\n0.076826 0.088733 0.776424 I\n0.408785 0.055963 0.175130 I\n0.638231 0.038769 0.155808 I\n0.728616 0.167663 0.843150 I\n0.782644 0.132876 0.207075 I\n0.012871 0.241233 0.491553 I\n0.500067 0.213530 0.435149 I\n0.228616 0.332337 0.656850 I\n0.000067 0.286470 0.064851 I\n0.512871 0.258767 0.008447 I\n0.282644 0.367124 0.292925 I\n0.576826 0.411267 0.723576 I\n0.337194 0.420533 0.947978 I\n0.138231 0.461231 0.344192 I\n0.908785 0.444037 0.324870 I\n0.150787 0.447566 0.999601 I\n0.382541 0.435632 0.617029 I\n0.617459 0.564368 0.382971 I\n0.849213 0.552434 0.000399 I\n0.091215 0.555963 0.675130 I\n0.861769 0.538769 0.655808 I\n0.662806 0.579467 0.052022 I\n0.423174 0.588733 0.276424 I\n0.717356 0.632876 0.707075 I\n0.487129 0.741233 0.991553 I\n0.999933 0.713530 0.935149 I\n0.771384 0.667663 0.343150 I\n0.499933 0.786470 0.564851 I\n0.987129 0.758767 0.508447 I\n0.217356 0.867124 0.792925 I\n0.271384 0.832337 0.156850 I\n0.361769 0.961231 0.844192 I\n0.591215 0.944037 0.824870 I\n0.923174 0.911267 0.223576 I\n0.162806 0.920533 0.447978 I\n0.349213 0.947566 0.499601 I\n0.117459 0.935632 0.117029 I\n",
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"Ba",
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],
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"formula_full": "Ba8 La8 I40",
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"updated_at": "2021-11-28T01:35:50.538000Z",
"spacegroup": 14
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
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"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-569337",
"created_at": "2022-09-04T14:46:41.670672Z",
"structure_string": "Na32 Si16 Te40\n1.0\n12.967561 0.000000 0.000000\n0.000000 14.248392 0.000000\n0.000000 0.550114 15.057978\nNa Si Te\n32 16 40\ndirect\n0.088984 0.803124 0.139282 Na\n0.122769 0.095139 0.048184 Na\n0.911016 0.196876 0.860718 Na\n0.877231 0.904861 0.951816 Na\n0.907239 0.507518 0.729632 Na\n0.878155 0.096927 0.559963 Na\n0.635223 0.577651 0.572424 Na\n0.588984 0.196876 0.360718 Na\n0.634948 0.382149 0.965968 Na\n0.407239 0.492482 0.770368 Na\n0.135223 0.422349 0.927576 Na\n0.411016 0.803124 0.639282 Na\n0.365052 0.617851 0.034032 Na\n0.121845 0.903073 0.440037 Na\n0.865052 0.382149 0.465968 Na\n0.843787 0.987278 0.234869 Na\n0.857229 0.710401 0.348143 Na\n0.621845 0.096927 0.059963 Na\n0.142771 0.289599 0.651857 Na\n0.378155 0.903073 0.940037 Na\n0.156213 0.012722 0.765131 Na\n0.364777 0.422349 0.427576 Na\n0.592761 0.507518 0.229632 Na\n0.656213 0.987278 0.734869 Na\n0.622769 0.904861 0.451816 Na\n0.357229 0.289599 0.151857 Na\n0.377231 0.095139 0.548184 Na\n0.092761 0.492482 0.270368 Na\n0.642771 0.710401 0.848143 Na\n0.864777 0.577651 0.072424 Na\n0.134948 0.617851 0.534032 Na\n0.343787 0.012722 0.265131 Na\n0.591477 0.277825 0.590850 Si\n0.340369 0.221257 0.913194 Si\n0.057865 0.175809 0.291034 Si\n0.807213 0.318843 0.213699 Si\n0.307213 0.681157 0.286301 Si\n0.408523 0.722175 0.409150 Si\n0.908523 0.277825 0.090850 Si\n0.091477 0.722175 0.909150 Si\n0.659631 0.778743 0.086806 Si\n0.159631 0.221257 0.413194 Si\n0.192787 0.681157 0.786301 Si\n0.557865 0.824191 0.208966 Si\n0.942135 0.824191 0.708966 Si\n0.442135 0.175809 0.791034 Si\n0.840369 0.778743 0.586806 Si\n0.692787 0.318843 0.713699 Si\n0.127645 0.103402 0.538906 Te\n0.622426 0.292124 0.170437 Te\n0.372355 0.103402 0.038906 Te\n0.595562 0.989983 0.247969 Te\n0.365194 0.807300 0.166001 Te\n0.408323 0.293795 0.659779 Te\n0.122426 0.707876 0.329563 Te\n0.841549 0.480964 0.265336 Te\n0.158451 0.519036 0.734664 Te\n0.128325 0.888419 0.949081 Te\n0.591677 0.706205 0.340221 Te\n0.627645 0.896598 0.961094 Te\n0.115321 0.384489 0.460436 Te\n0.872355 0.896598 0.461094 Te\n0.658340 0.786161 0.647377 Te\n0.634806 0.192700 0.833999 Te\n0.883891 0.390538 0.962158 Te\n0.384679 0.384489 0.960436 Te\n0.404438 0.010017 0.752031 Te\n0.841660 0.786161 0.147377 Te\n0.383891 0.609462 0.537842 Te\n0.884679 0.615511 0.539564 Te\n0.616109 0.390538 0.462158 Te\n0.658451 0.480964 0.765336 Te\n0.091677 0.293795 0.159779 Te\n0.134806 0.807300 0.666001 Te\n0.377574 0.707876 0.829563 Te\n0.371675 0.888419 0.449081 Te\n0.095562 0.010017 0.252031 Te\n0.341660 0.213839 0.352623 Te\n0.871675 0.111581 0.050919 Te\n0.628325 0.111581 0.550919 Te\n0.615321 0.615511 0.039564 Te\n0.116109 0.609462 0.037842 Te\n0.904438 0.989983 0.747969 Te\n0.865194 0.192700 0.333999 Te\n0.877574 0.292124 0.670437 Te\n0.341549 0.519036 0.234664 Te\n0.158340 0.213839 0.852623 Te\n0.908323 0.706205 0.840221 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Si",
"Te"
],
"chemical_system": "Na-Si-Te",
"density": 3.753554139075565,
"density_atomic": 0.03162946596962511,
"volume": 2782.215801066938,
"volume_molar": 19.03965361218325,
"formula_full": "Na32 Si16 Te40",
"formula_reduced": "Na4Si2Te5",
"formula_anonymous": "A2B4C5",
"energy": -324.91188595,
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"updated_at": "2021-11-28T01:37:46.666000Z",
"spacegroup": 14
},
{
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{
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]
}