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{
"id": "mp-39010",
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"structure_string": "Mg2 Cr4 O8\n1.0\n-3.003717 3.114633 4.059044\n3.003717 -3.114633 4.059044\n3.003717 3.114633 -4.059044\nMg Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.624490 0.874490 0.750000 Cr\n0.375510 0.125510 0.250000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.248976 0.732294 0.983318 O\n0.774410 0.244061 0.530349 O\n0.248976 0.265658 0.516682 O\n0.213712 0.244061 0.969651 O\n0.786288 0.755939 0.030349 O\n0.225590 0.755939 0.469651 O\n0.751024 0.734342 0.483318 O\n0.751024 0.267706 0.016682 O\n",
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{
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},
{
"id": "mp-724995",
"created_at": "2022-09-04T14:41:45.933139Z",
"structure_string": "Li4 Br4 N4\n1.0\n6.937838 0.000000 0.000000\n0.000000 6.648338 0.000000\n0.000000 4.923376 6.586978\nLi Br N\n4 4 4\ndirect\n0.680140 0.526853 0.110299 Li\n0.819860 0.526853 0.610299 Li\n0.319860 0.473147 0.889701 Li\n0.180140 0.473147 0.389701 Li\n0.658215 0.301223 0.948803 Br\n0.841785 0.301223 0.448803 Br\n0.341785 0.698777 0.051197 Br\n0.158215 0.698777 0.551197 Br\n0.851808 0.857108 0.869200 N\n0.648192 0.857108 0.369200 N\n0.148192 0.142892 0.130800 N\n0.351808 0.142892 0.630800 N\n",
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"volume": 303.824966339214,
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"formula_full": "Li4 Br4 N4",
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"spacegroup": 14
},
{
"id": "mp-777798",
"created_at": "2022-09-04T14:45:37.250691Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n4.852893 0.000000 0.000000\n0.111818 5.695903 0.000000\n0.118205 0.622231 7.738482\nLi V O F\n1 6 7 5\ndirect\n0.496854 0.910616 0.088351 Li\n0.998769 0.000624 0.995616 V\n0.026117 0.325029 0.662598 V\n0.484841 0.846344 0.661632 V\n0.490720 0.479689 0.994273 V\n0.544699 0.185759 0.355689 V\n0.952243 0.670188 0.328797 V\n0.188265 0.290190 0.899024 O\n0.310876 0.133765 0.566648 O\n0.313371 0.792595 0.900253 O\n0.682557 0.191690 0.104860 O\n0.695844 0.863629 0.439929 O\n0.796030 0.703275 0.094927 O\n0.816124 0.372001 0.443733 O\n0.200418 0.966616 0.233373 F\n0.196911 0.636605 0.558932 F\n0.300690 0.476376 0.240017 F\n0.699423 0.532587 0.757294 F\n0.801246 0.034921 0.762467 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.0888248583662509,
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"formula_full": "Li1 V6 O7 F5",
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{
"id": "mp-1218866",
"created_at": "2022-09-04T14:46:09.120486Z",
"structure_string": "Sr2 Al4 Si12 O42\n1.0\n17.330858 0.000000 0.000000\n0.000000 6.974889 0.000000\n0.000000 0.626912 7.825720\nSr Al Si O\n2 4 12 42\ndirect\n0.250000 0.611342 0.164544 Sr\n0.750000 0.388658 0.835456 Sr\n0.055947 0.597565 0.194322 Al\n0.555947 0.402435 0.805678 Al\n0.944053 0.402435 0.805678 Al\n0.444053 0.597565 0.194322 Al\n0.051090 0.084210 0.650133 Si\n0.551090 0.915790 0.349867 Si\n0.948910 0.915790 0.349867 Si\n0.448910 0.084210 0.650133 Si\n0.087996 0.680033 0.819647 Si\n0.587996 0.319967 0.180353 Si\n0.912004 0.319967 0.180353 Si\n0.412004 0.680033 0.819647 Si\n0.156361 0.437707 0.532909 Si\n0.656361 0.562293 0.467091 Si\n0.843639 0.562293 0.467091 Si\n0.343639 0.437707 0.532909 Si\n0.121323 0.643837 0.016836 O\n0.621323 0.356163 0.983164 O\n0.878677 0.356163 0.983164 O\n0.378677 0.643837 0.016836 O\n0.999892 0.608267 0.812729 O\n0.499892 0.391733 0.187271 O\n0.000108 0.391733 0.187271 O\n0.500108 0.608267 0.812729 O\n0.001787 0.798302 0.227326 O\n0.501787 0.201698 0.772674 O\n0.998213 0.201698 0.772674 O\n0.498213 0.798302 0.227326 O\n0.096560 0.907459 0.756655 O\n0.596560 0.092541 0.243345 O\n0.903440 0.092541 0.243345 O\n0.403440 0.907459 0.756655 O\n0.128333 0.550640 0.354010 O\n0.628333 0.449360 0.645990 O\n0.871667 0.449360 0.645990 O\n0.371667 0.550640 0.354010 O\n0.145019 0.559664 0.698293 O\n0.645018 0.440336 0.301707 O\n0.854981 0.440336 0.301707 O\n0.354981 0.559664 0.698293 O\n0.119128 0.224820 0.560781 O\n0.619128 0.775180 0.439219 O\n0.880872 0.775180 0.439219 O\n0.380872 0.224820 0.560781 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.413164 0.497254 O\n0.750000 0.586836 0.502746 O\n0.250000 0.120052 0.854905 O\n0.750000 0.879948 0.145095 O\n0.214430 0.099702 0.237634 O\n0.714430 0.900298 0.762366 O\n0.785570 0.900298 0.762366 O\n0.285570 0.099702 0.237634 O\n0.250000 0.283122 0.904300 O\n0.750000 0.716878 0.095700 O\n0.250000 0.782761 0.443265 O\n0.750000 0.217239 0.556735 O\n",
"nsites": 60,
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"elements": [
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],
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"formula_full": "Sr2 Al4 Si12 O42",
"formula_reduced": "SrAl2(Si2O7)3",
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"energy": -435.83594703,
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"spacegroup": 11
},
{
"id": "mp-1041498",
"created_at": "2022-09-04T14:44:29.253630Z",
"structure_string": "Al2 Mo6 F30\n1.0\n9.986708 0.000000 0.000000\n0.000000 6.041211 0.000000\n0.000000 2.593731 9.773294\nAl Mo F\n2 6 30\ndirect\n0.750000 0.534142 0.739113 Al\n0.250000 0.465858 0.260887 Al\n0.500000 0.000000 0.000000 Mo\n0.546036 0.020022 0.332681 Mo\n0.453964 0.979978 0.667319 Mo\n0.000000 0.000000 0.000000 Mo\n0.953964 0.020022 0.332681 Mo\n0.046036 0.979978 0.667319 Mo\n0.750000 0.378184 0.901095 F\n0.750000 0.107730 0.331090 F\n0.750000 0.402120 0.614504 F\n0.250000 0.621816 0.098905 F\n0.250000 0.597880 0.385496 F\n0.250000 0.892270 0.668910 F\n0.389625 0.855060 0.873402 F\n0.421502 0.898334 0.201990 F\n0.408405 0.885355 0.484035 F\n0.610375 0.144940 0.126598 F\n0.591595 0.114645 0.515965 F\n0.578498 0.101666 0.798010 F\n0.106655 0.271701 0.955212 F\n0.103629 0.293207 0.283860 F\n0.116660 0.282928 0.619394 F\n0.893345 0.728299 0.044788 F\n0.883340 0.717072 0.380606 F\n0.896371 0.706793 0.716140 F\n0.606655 0.728299 0.044788 F\n0.616660 0.717072 0.380606 F\n0.603629 0.706793 0.716140 F\n0.393345 0.271701 0.955212 F\n0.396371 0.293207 0.283860 F\n0.383340 0.282928 0.619394 F\n0.110375 0.855060 0.873402 F\n0.078498 0.898334 0.201990 F\n0.091595 0.885355 0.484035 F\n0.889625 0.144940 0.126598 F\n0.908405 0.114645 0.515965 F\n0.921502 0.101666 0.798010 F\n",
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"spacegroup": 11
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{
"id": "mp-759010",
"created_at": "2022-09-04T14:43:57.804239Z",
"structure_string": "Li6 V6 P12 H12 O48\n1.0\n8.044066 0.001791 -0.005225\n-4.031831 2.359966 17.734835\n4.020466 -6.970758 -0.017847\nLi V P H O\n6 6 12 12 48\ndirect\n0.246889 0.750041 0.251327 Li\n0.188970 0.573248 0.191132 Li\n0.692280 0.073251 0.689555 Li\n0.307708 0.926750 0.310477 Li\n0.811046 0.426780 0.808900 Li\n0.753089 0.249989 0.748723 Li\n0.000052 0.999973 0.999967 V\n0.086377 0.258781 0.086297 V\n0.414202 0.241487 0.413696 V\n0.500006 0.499988 0.500058 V\n0.585908 0.758656 0.586498 V\n0.913572 0.741157 0.913711 V\n0.257982 0.862461 0.686641 P\n0.241305 0.637122 0.582662 P\n0.312787 0.136981 0.082284 P\n0.418092 0.362650 0.186994 P\n0.083337 0.137145 0.740624 P\n0.186616 0.362406 0.758729 P\n0.813387 0.637627 0.241226 P\n0.916697 0.862799 0.259300 P\n0.582047 0.637363 0.813078 P\n0.687263 0.863005 0.917660 P\n0.758717 0.362926 0.417363 P\n0.741978 0.137508 0.313367 P\n0.094220 0.637139 0.976098 H\n0.976357 0.635802 0.565762 H\n0.066300 0.136128 0.475847 H\n0.523280 0.862750 0.406263 H\n0.566205 0.636572 0.092895 H\n0.406724 0.863864 0.934366 H\n0.593286 0.136133 0.065660 H\n0.476719 0.137238 0.593753 H\n0.433818 0.363434 0.907125 H\n0.933689 0.863862 0.524107 H\n0.023606 0.364211 0.434292 H\n0.905783 0.362869 0.023887 H\n0.025018 0.805410 0.084289 O\n0.031151 0.875432 0.386851 O\n0.043169 0.625815 0.113677 O\n0.083570 0.804990 0.696770 O\n0.113636 0.624093 0.468330 O\n0.457964 0.875233 0.032287 O\n0.208837 0.939489 0.799304 O\n0.205190 0.332429 0.239530 O\n0.111355 0.668035 0.795130 O\n0.385463 0.874018 0.457208 O\n0.468008 0.625378 0.042069 O\n0.198684 0.059955 0.070912 O\n0.289090 0.560113 0.572850 O\n0.416032 0.693725 0.474996 O\n0.697732 0.806024 0.025173 O\n0.260771 0.167710 0.294661 O\n0.388380 0.832665 0.739702 O\n0.196525 0.304915 0.584025 O\n0.430338 0.439897 0.300722 O\n0.072498 0.060563 0.789314 O\n0.299595 0.439462 0.709573 O\n0.524726 0.305505 0.197788 O\n0.704582 0.832020 0.388852 O\n0.760718 0.667486 0.111193 O\n0.239073 0.332461 0.888866 O\n0.295202 0.167966 0.611114 O\n0.475010 0.694412 0.802324 O\n0.700457 0.560521 0.290338 O\n0.927466 0.939431 0.210659 O\n0.569668 0.560124 0.699348 O\n0.803493 0.695061 0.415962 O\n0.611655 0.167315 0.260350 O\n0.739372 0.832304 0.705225 O\n0.583866 0.306184 0.524770 O\n0.302062 0.193977 0.974963 O\n0.710799 0.439896 0.427188 O\n0.801268 0.940043 0.929030 O\n0.532077 0.374645 0.957914 O\n0.614546 0.125965 0.542847 O\n0.888605 0.331939 0.205013 O\n0.794954 0.667529 0.760277 O\n0.791246 0.060504 0.200667 O\n0.886320 0.375928 0.531770 O\n0.542074 0.124745 0.967651 O\n0.916425 0.195010 0.302968 O\n0.968785 0.124537 0.613149 O\n0.956789 0.374219 0.886336 O\n0.975160 0.194625 0.915740 O\n",
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{
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"structure_string": "Na4 Co4 P4 O16\n1.0\n5.004884 0.000000 0.000000\n0.000000 6.279102 0.000000\n0.000000 0.000000 10.292227\nNa Co P O\n4 4 4 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.490267 0.750000 0.219365 Co\n0.990267 0.250000 0.280635 Co\n0.009733 0.750000 0.719365 Co\n0.509733 0.250000 0.780635 Co\n0.433501 0.250000 0.106210 P\n0.933501 0.750000 0.393790 P\n0.066499 0.250000 0.606210 P\n0.566499 0.750000 0.893790 P\n0.662400 0.750000 0.038169 O\n0.741253 0.250000 0.113924 O\n0.298958 0.053942 0.175565 O\n0.298958 0.446058 0.175565 O\n0.798958 0.553942 0.324435 O\n0.798958 0.946058 0.324435 O\n0.241253 0.750000 0.386076 O\n0.162400 0.250000 0.461831 O\n0.837600 0.750000 0.538169 O\n0.758747 0.250000 0.613924 O\n0.201042 0.053942 0.675565 O\n0.201042 0.446058 0.675565 O\n0.701042 0.553942 0.824435 O\n0.701042 0.946058 0.824435 O\n0.258747 0.750000 0.886076 O\n0.337600 0.250000 0.961831 O\n",
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