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{
"id": "mp-752870",
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{
"id": "mp-26402",
"created_at": "2022-09-04T14:48:29.241037Z",
"structure_string": "Mo4 P16 O52\n1.0\n7.117955 0.000000 0.000000\n0.000000 8.334988 0.000000\n0.000000 0.000000 17.386659\nMo P O\n4 16 52\ndirect\n0.766161 0.775591 0.783500 Mo\n0.733839 0.224409 0.283500 Mo\n0.266161 0.724409 0.216500 Mo\n0.233839 0.275591 0.716500 Mo\n0.897063 0.405623 0.838832 P\n0.898185 0.853754 0.331904 P\n0.602937 0.594377 0.338832 P\n0.918119 0.397837 0.577000 P\n0.068472 0.317737 0.420532 P\n0.081881 0.897837 0.923000 P\n0.101815 0.353754 0.168096 P\n0.102937 0.905623 0.661168 P\n0.397063 0.094377 0.161168 P\n0.398185 0.646246 0.668096 P\n0.931528 0.817737 0.079468 P\n0.431528 0.682263 0.920532 P\n0.568472 0.182263 0.579468 P\n0.581881 0.602163 0.077000 P\n0.601815 0.146246 0.831904 P\n0.418119 0.102163 0.423000 P\n0.969424 0.825800 0.852934 O\n0.996476 0.290868 0.507195 O\n0.929658 0.876673 0.414113 O\n0.926874 0.296046 0.217212 O\n0.003524 0.790868 0.992805 O\n0.030576 0.325800 0.647066 O\n0.070342 0.376673 0.085887 O\n0.073126 0.796046 0.282788 O\n0.070951 0.072188 0.928758 O\n0.080828 0.332333 0.801646 O\n0.107148 0.937168 0.578662 O\n0.106524 0.764126 0.127657 O\n0.143847 0.056625 0.713991 O\n0.147428 0.474258 0.400603 O\n0.173838 0.506154 0.213738 O\n0.208169 0.167435 0.411326 O\n0.247247 0.219415 0.195892 O\n0.252753 0.780585 0.695892 O\n0.892852 0.437168 0.921338 O\n0.326162 0.493846 0.713738 O\n0.352572 0.525742 0.900603 O\n0.356153 0.943375 0.213991 O\n0.393476 0.235874 0.627657 O\n0.392852 0.062832 0.078662 O\n0.419172 0.667667 0.301646 O\n0.429049 0.927812 0.428758 O\n0.426874 0.203954 0.782788 O\n0.429658 0.623327 0.585887 O\n0.469424 0.674200 0.147066 O\n0.496476 0.209132 0.492805 O\n0.503524 0.709132 0.007195 O\n0.530576 0.174200 0.352934 O\n0.570342 0.123327 0.914113 O\n0.573126 0.703954 0.717212 O\n0.570951 0.427812 0.071242 O\n0.580828 0.167667 0.198354 O\n0.607148 0.562832 0.421338 O\n0.606524 0.735874 0.872343 O\n0.643847 0.443375 0.286009 O\n0.647428 0.025742 0.599397 O\n0.673838 0.993846 0.786262 O\n0.708169 0.332565 0.588674 O\n0.747247 0.280585 0.804108 O\n0.752753 0.719415 0.304108 O\n0.791831 0.667435 0.088674 O\n0.826162 0.006154 0.286262 O\n0.852572 0.974258 0.099397 O\n0.856153 0.556625 0.786009 O\n0.893476 0.264126 0.372343 O\n0.929049 0.572188 0.571242 O\n0.919172 0.832333 0.698354 O\n0.291831 0.832565 0.911326 O\n",
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"elements": [
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"formula_full": "Mo4 P16 O52",
"formula_reduced": "MoP4O13",
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"spacegroup": 19
},
{
"id": "mp-1073750",
"created_at": "2022-09-04T14:48:29.239545Z",
"structure_string": "Mg12 Si12\n1.0\n-4.453317 0.000000 0.000000\n-0.004465 -7.097485 0.000000\n1.589641 1.823066 14.790894\nMg Si\n12 12\ndirect\n0.374340 0.061410 0.005462 Mg\n0.130238 0.398853 0.343007 Mg\n0.685380 0.979213 0.677099 Mg\n0.372921 0.567156 0.005466 Mg\n0.184210 0.904638 0.364688 Mg\n0.668034 0.484730 0.679246 Mg\n0.882504 0.851734 0.155971 Mg\n0.694680 0.684235 0.492591 Mg\n0.236395 0.270581 0.822540 Mg\n0.827771 0.346759 0.136127 Mg\n0.698434 0.186169 0.492730 Mg\n0.219224 0.764791 0.819688 Mg\n0.866491 0.806707 0.969006 Si\n0.662726 0.078766 0.310831 Si\n0.148203 0.712150 0.636555 Si\n0.863396 0.300856 0.957599 Si\n0.663864 0.701408 0.311019 Si\n0.149560 0.232195 0.639229 Si\n0.345336 0.551013 0.185999 Si\n0.222071 0.442865 0.529892 Si\n0.733357 0.019469 0.860480 Si\n0.347728 0.168788 0.186260 Si\n0.218845 0.949714 0.543346 Si\n0.734460 0.535840 0.862779 Si\n",
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"formula_full": "Mg12 Si12",
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"energy": -82.95792331,
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{
"id": "mp-758486",
"created_at": "2022-09-04T14:48:29.234671Z",
"structure_string": "Li4 Cu2 P4 O14\n1.0\n5.304102 0.073299 0.214823\n-1.759673 6.018593 -0.025173\n-0.570214 -3.344189 8.217575\nLi Cu P O\n4 2 4 14\ndirect\n0.081153 0.763383 0.013172 Li\n0.328163 0.216380 0.752947 Li\n0.671837 0.783620 0.247053 Li\n0.918847 0.236617 0.986828 Li\n0.114378 0.607192 0.378216 Cu\n0.885622 0.392808 0.621784 Cu\n0.232232 0.140164 0.390611 P\n0.591837 0.697194 0.884807 P\n0.408163 0.302806 0.115193 P\n0.767768 0.859836 0.609389 P\n0.059152 0.878627 0.330364 O\n0.044519 0.301690 0.414908 O\n0.297351 0.585534 0.872903 O\n0.259996 0.493501 0.175674 O\n0.263527 0.123425 0.950450 O\n0.561402 0.781172 0.465698 O\n0.628326 0.848820 0.765513 O\n0.371674 0.151180 0.234487 O\n0.438598 0.218828 0.534302 O\n0.736473 0.876575 0.049550 O\n0.740004 0.506499 0.824326 O\n0.702649 0.414466 0.127097 O\n0.955481 0.698310 0.585092 O\n0.940848 0.121373 0.669636 O\n",
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"volume": 264.9474158012981,
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"formula_full": "Li4 Cu2 P4 O14",
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{
"id": "mp-1214333",
"created_at": "2022-09-04T14:48:29.234157Z",
"structure_string": "C48 Br8 F32\n1.0\n8.291710 0.000000 0.000000\n0.000000 12.468421 0.000000\n0.000000 2.919487 12.693436\nC Br F\n48 8 32\ndirect\n0.294594 0.673423 0.516347 C\n0.705406 0.326577 0.483653 C\n0.794595 0.326577 0.983653 C\n0.205406 0.673423 0.016347 C\n0.340363 0.572537 0.580861 C\n0.659637 0.427463 0.419139 C\n0.840363 0.427463 0.919139 C\n0.159637 0.572537 0.080861 C\n0.063201 0.524424 0.624711 C\n0.936799 0.475576 0.375289 C\n0.563201 0.475576 0.875289 C\n0.436799 0.524424 0.124711 C\n0.511268 0.818930 0.507650 C\n0.488732 0.181070 0.492350 C\n0.011268 0.181070 0.992350 C\n0.988732 0.818930 0.007650 C\n0.226758 0.497908 0.634711 C\n0.773242 0.502092 0.365289 C\n0.726758 0.502092 0.865289 C\n0.273242 0.497908 0.134711 C\n0.861498 0.901802 0.841524 C\n0.138502 0.098198 0.158476 C\n0.361498 0.098198 0.658476 C\n0.638502 0.901802 0.341524 C\n0.879525 0.893427 0.949617 C\n0.120475 0.106573 0.050383 C\n0.379525 0.106573 0.550383 C\n0.620475 0.893427 0.449617 C\n0.083269 0.751277 0.958155 C\n0.916731 0.248723 0.041845 C\n0.583269 0.248723 0.541845 C\n0.416731 0.751277 0.458155 C\n0.014608 0.625212 0.561924 C\n0.985392 0.374788 0.438076 C\n0.514608 0.374788 0.938076 C\n0.485392 0.625212 0.061924 C\n0.062154 0.760798 0.849750 C\n0.937846 0.239202 0.150250 C\n0.562154 0.239202 0.650250 C\n0.437846 0.760798 0.349750 C\n0.953639 0.835438 0.790982 C\n0.046361 0.164562 0.209018 C\n0.453639 0.164562 0.709018 C\n0.546361 0.835438 0.290982 C\n0.128992 0.698826 0.508076 C\n0.871008 0.301174 0.491924 C\n0.628992 0.301174 0.991924 C\n0.371008 0.698826 0.008076 C\n0.494117 0.810426 0.653698 Br\n0.505883 0.189574 0.346302 Br\n0.994117 0.189574 0.846302 Br\n0.005883 0.810426 0.153698 Br\n0.442313 0.834843 0.926091 Br\n0.557687 0.165157 0.073909 Br\n0.942313 0.165157 0.573909 Br\n0.057687 0.834843 0.426091 Br\n0.754235 0.973458 0.786281 F\n0.245765 0.026542 0.213719 F\n0.254235 0.026542 0.713719 F\n0.745765 0.973458 0.286281 F\n0.273636 0.400489 0.695078 F\n0.726364 0.599511 0.304922 F\n0.773636 0.599511 0.804922 F\n0.226364 0.400489 0.195078 F\n0.855414 0.648270 0.553740 F\n0.144586 0.351730 0.446260 F\n0.355414 0.351730 0.946260 F\n0.644586 0.648270 0.053740 F\n0.786545 0.957562 0.996346 F\n0.213455 0.042438 0.003654 F\n0.286545 0.042438 0.503654 F\n0.713455 0.957562 0.496346 F\n0.997978 0.455323 0.907056 F\n0.002022 0.544677 0.092944 F\n0.497978 0.544677 0.592944 F\n0.502022 0.455323 0.407056 F\n0.451810 0.547617 0.825932 F\n0.548190 0.452383 0.174068 F\n0.951810 0.452383 0.674068 F\n0.048190 0.547617 0.325932 F\n0.149430 0.697159 0.798653 F\n0.850570 0.302841 0.201347 F\n0.649430 0.302841 0.701347 F\n0.350570 0.697159 0.298653 F\n0.938756 0.844819 0.686293 F\n0.061244 0.155181 0.313707 F\n0.438756 0.155181 0.813707 F\n0.561244 0.844819 0.186293 F\n",
"nsites": 88,
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"density": 2.307631328943234,
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"volume": 1312.3049287797828,
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"formula_full": "C48 Br8 F32",
"formula_reduced": "C6BrF4",
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},
{
"id": "mp-569613",
"created_at": "2022-09-04T14:48:29.232771Z",
"structure_string": "Ba4 P14 Cl2\n1.0\n6.929669 0.000000 0.000000\n0.000000 6.421565 0.000000\n0.000000 1.083365 11.830190\nBa P Cl\n4 14 2\ndirect\n0.250000 0.229264 0.954338 Ba\n0.250000 0.432757 0.346937 Ba\n0.750000 0.770736 0.045662 Ba\n0.750000 0.567243 0.653063 Ba\n0.250000 0.008903 0.550509 P\n0.993970 0.117018 0.195238 P\n0.750000 0.321563 0.222366 P\n0.250000 0.674467 0.593477 P\n0.419701 0.144717 0.686887 P\n0.080299 0.144717 0.686887 P\n0.919701 0.855283 0.313113 P\n0.006030 0.882982 0.804762 P\n0.250000 0.678437 0.777634 P\n0.493970 0.882982 0.804762 P\n0.580299 0.855283 0.313113 P\n0.750000 0.325533 0.406523 P\n0.506030 0.117018 0.195238 P\n0.750000 0.991097 0.449491 P\n0.750000 0.365041 0.911013 Cl\n0.250000 0.634959 0.088987 Cl\n",
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{
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{
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{
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{
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"structure_string": "Ti6 O10\n1.0\n1.898246 -4.947645 0.000000\n1.898246 4.947645 0.000000\n0.000000 0.000000 10.071208\nTi O\n6 10\ndirect\n0.698288 0.301712 0.250000 Ti\n0.301712 0.698288 0.750000 Ti\n0.369398 0.630602 0.057277 Ti\n0.630602 0.369398 0.942723 Ti\n0.630602 0.369398 0.557277 Ti\n0.369398 0.630602 0.442723 Ti\n0.732517 0.267483 0.750000 O\n0.267483 0.732517 0.250000 O\n0.448517 0.551483 0.877313 O\n0.551483 0.448517 0.122687 O\n0.551483 0.448517 0.377313 O\n0.448517 0.551483 0.622687 O\n0.817072 0.182928 0.430980 O\n0.182928 0.817072 0.569020 O\n0.182928 0.817072 0.930980 O\n0.817072 0.182928 0.069020 O\n",
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}