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{
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{
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"structure_string": "Nb12 Cr12 C4\n1.0\n0.000000 5.782436 5.782436\n5.782436 0.000000 5.782436\n5.782436 5.782436 0.000000\nNb Cr C\n12 12 4\ndirect\n0.557634 0.557634 0.942366 Nb\n0.942366 0.942366 0.557634 Nb\n0.692366 0.692366 0.307634 Nb\n0.307634 0.692366 0.692366 Nb\n0.692366 0.307634 0.307634 Nb\n0.307634 0.307634 0.692366 Nb\n0.557634 0.942366 0.557634 Nb\n0.307634 0.692366 0.307634 Nb\n0.942366 0.557634 0.942366 Nb\n0.942366 0.557634 0.557634 Nb\n0.692366 0.307634 0.692366 Nb\n0.557634 0.942366 0.942366 Nb\n0.125000 0.125000 0.625000 Cr\n0.235425 0.921525 0.921525 Cr\n0.921525 0.235425 0.921525 Cr\n0.328475 0.328475 0.328475 Cr\n0.328475 0.014575 0.328475 Cr\n0.328475 0.328475 0.014575 Cr\n0.014575 0.328475 0.328475 Cr\n0.921525 0.921525 0.921525 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.921525 0.921525 0.235425 Cr\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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{
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"structure_string": "V4 S4 O40\n1.0\n9.720078 0.000000 0.000000\n0.000000 7.206034 0.000000\n0.000000 5.473301 14.410896\nV S O\n4 4 40\ndirect\n0.295361 0.674774 0.458858 V\n0.795361 0.325226 0.041142 V\n0.704639 0.325226 0.541142 V\n0.204639 0.674774 0.958858 V\n0.962466 0.970506 0.193762 S\n0.462466 0.029494 0.306238 S\n0.037534 0.029494 0.806238 S\n0.537534 0.970506 0.693762 S\n0.454903 0.564284 0.430823 O\n0.954903 0.435716 0.069177 O\n0.545097 0.435716 0.569177 O\n0.045097 0.564284 0.930823 O\n0.113388 0.670657 0.428706 O\n0.613388 0.329343 0.071294 O\n0.886612 0.329343 0.571294 O\n0.386612 0.670657 0.928706 O\n0.234582 0.576707 0.257221 O\n0.734582 0.423293 0.242779 O\n0.765418 0.423293 0.742779 O\n0.265418 0.576707 0.757221 O\n0.303676 0.698763 0.560051 O\n0.803676 0.301237 0.939949 O\n0.696324 0.301237 0.439949 O\n0.196324 0.698763 0.060051 O\n0.242964 0.412873 0.478674 O\n0.742964 0.587127 0.021326 O\n0.757036 0.587127 0.521326 O\n0.257036 0.412873 0.978674 O\n0.334469 0.925619 0.358631 O\n0.834469 0.074381 0.141369 O\n0.665531 0.074381 0.641369 O\n0.165531 0.925619 0.858631 O\n0.086737 0.073102 0.144210 O\n0.586737 0.926898 0.355790 O\n0.913263 0.926898 0.855790 O\n0.413263 0.073102 0.644210 O\n0.964610 0.986527 0.286682 O\n0.464610 0.013473 0.213318 O\n0.035390 0.013473 0.713318 O\n0.535390 0.986527 0.786682 O\n0.956463 0.762603 0.200448 O\n0.456463 0.237397 0.299552 O\n0.043537 0.237397 0.799552 O\n0.543537 0.762603 0.700448 O\n0.698280 0.588810 0.233769 O\n0.198280 0.411190 0.266231 O\n0.301720 0.411190 0.766231 O\n0.801720 0.588810 0.733769 O\n",
"nsites": 48,
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"formula_full": "V4 S4 O40",
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},
{
"id": "mp-771729",
"created_at": "2022-09-04T14:40:41.861472Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n-0.001315 -3.246944 5.303521\n1.783658 -2.713428 -5.303564\n8.699669 2.600732 5.232072\nLi Mn Nb O\n8 6 2 16\ndirect\n0.251512 0.743182 0.247552 Li\n0.751565 0.243150 0.747481 Li\n0.755795 0.750008 0.748866 Li\n0.255807 0.250032 0.248937 Li\n0.248717 0.244705 0.749536 Li\n0.748697 0.744714 0.249623 Li\n0.752098 0.249494 0.251357 Li\n0.252128 0.749462 0.751258 Li\n0.497738 0.996666 0.498296 Mn\n0.998829 0.497456 0.499534 Mn\n0.999228 0.996809 0.497548 Mn\n0.997712 0.496629 0.998271 Mn\n0.498822 0.997443 0.999541 Mn\n0.499252 0.496787 0.997530 Mn\n0.498036 0.497777 0.500954 Nb\n0.998040 0.997789 0.000959 Nb\n0.363781 0.633379 0.896391 O\n0.863433 0.133428 0.396337 O\n0.132191 0.862141 0.602096 O\n0.631847 0.362166 0.102026 O\n0.847157 0.610430 0.380057 O\n0.347219 0.110507 0.880116 O\n0.384521 0.149597 0.379925 O\n0.884376 0.649533 0.879982 O\n0.883885 0.112338 0.879288 O\n0.383972 0.612339 0.379264 O\n0.648441 0.883267 0.119365 O\n0.148515 0.383365 0.619429 O\n0.113576 0.347647 0.118957 O\n0.613438 0.847591 0.619021 O\n0.612701 0.381985 0.619838 O\n0.112778 0.881964 0.119809 O\n",
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"elements": [
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],
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"volume": 329.90989659825215,
"volume_molar": 6.208636985724124,
"formula_full": "Li8 Mn6 Nb2 O16",
"formula_reduced": "Li4Mn3NbO8",
"formula_anonymous": "AB3C4D8",
"energy": -243.75494068,
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"spacegroup": 166
},
{
"id": "mp-1203737",
"created_at": "2022-09-04T14:40:41.863780Z",
"structure_string": "Mg4 Zn4 Br16 O28\n1.0\n7.372572 0.000000 0.000000\n0.000000 12.793516 0.000000\n-3.852361 0.000000 10.378693\nMg Zn Br O\n4 4 16 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.210514 0.214137 0.151041 Zn\n0.210514 0.285863 0.651041 Zn\n0.789486 0.785863 0.848959 Zn\n0.789486 0.714137 0.348959 Zn\n0.901173 0.340354 0.048608 Br\n0.901173 0.159646 0.548608 Br\n0.098827 0.659646 0.951392 Br\n0.098827 0.840354 0.451392 Br\n0.170750 0.988545 0.179790 Br\n0.170750 0.511455 0.679790 Br\n0.829250 0.011455 0.820210 Br\n0.829250 0.488545 0.320210 Br\n0.492455 0.324547 0.267147 Br\n0.492455 0.175453 0.767147 Br\n0.507545 0.675453 0.732853 Br\n0.507545 0.824547 0.232853 Br\n0.147027 0.192127 0.379942 Br\n0.147027 0.307873 0.879942 Br\n0.852973 0.807873 0.620058 Br\n0.852973 0.692127 0.120058 Br\n0.253238 0.903630 0.371153 O\n0.253238 0.596370 0.871153 O\n0.746762 0.096370 0.628847 O\n0.746762 0.403630 0.128847 O\n0.361130 0.141019 0.503126 O\n0.361130 0.358981 0.003126 O\n0.638870 0.858981 0.496874 O\n0.638870 0.641019 0.996874 O\n0.538804 0.067578 0.330708 O\n0.538804 0.432422 0.830708 O\n0.461196 0.932422 0.669292 O\n0.461196 0.567578 0.169292 O\n0.500191 0.143050 0.923668 O\n0.500191 0.356950 0.423668 O\n0.499809 0.856950 0.076332 O\n0.499809 0.643050 0.576332 O\n0.211213 0.084958 0.061982 O\n0.211213 0.415042 0.561982 O\n0.788787 0.915042 0.938018 O\n0.788787 0.584958 0.438018 O\n0.681100 0.053175 0.180563 O\n0.681100 0.446825 0.680563 O\n0.318900 0.946825 0.819437 O\n0.318900 0.553175 0.319437 O\n0.678704 0.022089 0.294989 O\n0.678704 0.477911 0.794989 O\n0.321296 0.977911 0.705011 O\n0.321296 0.522089 0.205011 O\n",
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],
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"formula_full": "Mg4 Zn4 Br16 O28",
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{
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"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n4.436648 3.351452 0.000000\n-4.436648 3.351452 0.000000\n0.000000 2.918078 6.556647\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.826033 0.173967 0.500000 Ca\n0.172488 0.827512 0.000000 Ca\n0.500158 0.504841 0.746269 Ti\n0.495159 0.499842 0.253731 Ti\n0.180074 0.819926 0.500000 Si\n0.817225 0.182775 0.000000 Ge\n0.385386 0.811604 0.632663 O\n0.188396 0.614614 0.367337 O\n0.602073 0.184702 0.855173 O\n0.815298 0.397927 0.144827 O\n0.753517 0.865589 0.171535 O\n0.134411 0.246483 0.828465 O\n0.250583 0.121096 0.342138 O\n0.878904 0.749417 0.657862 O\n0.432561 0.567439 0.000000 O\n0.567736 0.432264 0.500000 O\n",
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{
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"structure_string": "Li5 V3 Bi2 P6 O24\n1.0\n8.919522 -0.077758 -0.086613\n4.256122 -7.840075 -0.060281\n4.282561 -2.758115 -7.409740\nLi V Bi P O\n5 3 2 6 24\ndirect\n0.455477 0.191247 0.186633 Li\n0.282520 0.855489 0.640083 Li\n0.695615 0.150117 0.320337 Li\n0.682777 0.847172 0.152750 Li\n0.686397 0.311873 0.844611 Li\n0.055552 0.646395 0.651320 V\n0.452158 0.844496 0.850473 V\n0.947724 0.348518 0.347013 V\n0.018114 0.993512 0.006553 Bi\n0.498632 0.483245 0.498382 Bi\n0.255164 0.252772 0.545683 P\n0.256706 0.946096 0.251609 P\n0.256127 0.543593 0.945568 P\n0.757558 0.456352 0.039658 P\n0.774143 0.032069 0.744713 P\n0.742474 0.745018 0.463384 P\n0.083339 0.097077 0.297835 O\n0.088740 0.504005 0.096947 O\n0.096768 0.306966 0.490917 O\n0.247276 0.075445 0.723768 O\n0.242104 0.405077 0.597629 O\n0.441393 0.214635 0.401418 O\n0.262478 0.919439 0.088866 O\n0.254091 0.754684 0.417754 O\n0.259322 0.584238 0.748261 O\n0.581122 0.606247 0.022295 O\n0.774771 0.276464 0.029150 O\n0.609486 0.996350 0.777932 O\n0.430553 0.972230 0.214812 O\n0.245310 0.738871 0.917909 O\n0.435641 0.397432 0.964595 O\n0.750630 0.390580 0.243081 O\n0.755263 0.239290 0.613191 O\n0.778012 0.028212 0.920883 O\n0.554344 0.787922 0.605169 O\n0.745210 0.610480 0.394989 O\n0.767328 0.918695 0.286424 O\n0.897446 0.672012 0.535492 O\n0.926585 0.510288 0.897845 O\n0.955651 0.896398 0.673070 O\n",
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"formula_full": "Li5 V3 Bi2 P6 O24",
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},
{
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"structure_string": "P4 Pb2 Au4\n1.0\n1.649906 -5.782846 0.000000\n1.649906 5.782846 0.000000\n0.000000 0.000000 11.381909\nP Pb Au\n4 2 4\ndirect\n0.798414 0.201586 0.543527 P\n0.201586 0.798414 0.043527 P\n0.201586 0.798414 0.456473 P\n0.798414 0.201586 0.956473 P\n0.522888 0.477112 0.750000 Pb\n0.477112 0.522888 0.250000 Pb\n0.000000 0.000000 0.000000 Au\n0.776110 0.223890 0.750000 Au\n0.000000 0.000000 0.500000 Au\n0.223890 0.776110 0.250000 Au\n",
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"formula_full": "P4 Pb2 Au4",
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},
{
"id": "mp-26677",
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"structure_string": "Li6 Fe4 P6 O24\n1.0\n2.702619 4.075346 0.000000\n-2.702619 4.075346 0.000000\n0.000000 0.097241 18.888648\nLi Fe P O\n6 4 6 24\ndirect\n0.673060 0.673060 0.586239 Li\n0.672534 0.672534 0.253283 Li\n0.000370 0.000370 0.334035 Li\n0.326940 0.326940 0.413761 Li\n0.999630 0.999630 0.665965 Li\n0.327466 0.327466 0.746717 Li\n0.000938 0.000938 0.168123 Fe\n0.000000 0.000000 0.000000 Fe\n0.999062 0.999062 0.831877 Fe\n0.000000 0.000000 0.500000 Fe\n0.351313 0.351313 0.581748 P\n0.651447 0.651447 0.751631 P\n0.648687 0.648687 0.418252 P\n0.348553 0.348553 0.248369 P\n0.651747 0.651747 0.083444 P\n0.348253 0.348253 0.916556 P\n0.299750 0.762624 0.422568 O\n0.301744 0.763325 0.756812 O\n0.237376 0.700250 0.577432 O\n0.766295 0.766295 0.816036 O\n0.233705 0.233705 0.183964 O\n0.698256 0.236675 0.243188 O\n0.236388 0.236388 0.981751 O\n0.759952 0.759952 0.485031 O\n0.754486 0.754486 0.152111 O\n0.700250 0.237376 0.577432 O\n0.236675 0.698256 0.243188 O\n0.700011 0.224417 0.917418 O\n0.299989 0.775583 0.082582 O\n0.748452 0.748452 0.350639 O\n0.245514 0.245514 0.847889 O\n0.775583 0.299989 0.082582 O\n0.763325 0.301744 0.756812 O\n0.240048 0.240048 0.514969 O\n0.224417 0.700011 0.917418 O\n0.762624 0.299750 0.422568 O\n0.746088 0.746088 0.682548 O\n0.251548 0.251548 0.649361 O\n0.763612 0.763612 0.018249 O\n0.253912 0.253912 0.317452 O\n",
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