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{
"id": "mp-1095774",
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{
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"structure_string": "Ca2 U2 Se4 O16\n1.0\n5.663813 -0.004935 -0.344342\n-2.488354 6.059970 -1.637191\n-0.028675 0.002158 11.229306\nCa U Se O\n2 2 4 16\ndirect\n0.673677 0.244582 0.435519 Ca\n0.326323 0.755418 0.564481 Ca\n0.167486 0.261349 0.167843 U\n0.832514 0.738651 0.832157 U\n0.311626 0.811085 0.124942 Se\n0.735295 0.702957 0.352737 Se\n0.688374 0.188915 0.875058 Se\n0.264705 0.297043 0.647263 Se\n0.105367 0.871512 0.029612 O\n0.110861 0.580764 0.160581 O\n0.893504 0.177688 0.250136 O\n0.670751 0.977103 0.747216 O\n0.923920 0.620680 0.436678 O\n0.559899 0.520804 0.651142 O\n0.445821 0.349506 0.093166 O\n0.554179 0.650494 0.906834 O\n0.076080 0.379320 0.563322 O\n0.106496 0.822312 0.749864 O\n0.440101 0.479196 0.348858 O\n0.889139 0.419236 0.839419 O\n0.326250 0.097958 0.543550 O\n0.894633 0.128488 0.970388 O\n0.673750 0.902042 0.456450 O\n0.329249 0.022897 0.252784 O\n",
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"spacegroup": 2
},
{
"id": "mp-1387660",
"created_at": "2022-09-04T14:42:55.635377Z",
"structure_string": "Al1 Sb1 W2 O8\n1.0\n5.079667 0.000000 0.000000\n-0.739996 5.339085 0.000000\n-1.705160 -2.698872 5.304844\nAl Sb W O\n1 1 2 8\ndirect\n0.573052 0.285486 0.944076 Al\n0.997419 0.850818 0.847951 Sb\n0.264859 0.231445 0.368429 W\n0.829869 0.586922 0.425066 W\n0.320969 0.222139 0.104120 O\n0.121037 0.841081 0.561268 O\n0.407809 0.615219 0.266367 O\n0.228463 0.294511 0.655909 O\n0.770957 0.952655 0.118421 O\n0.743404 0.555352 0.731376 O\n0.683499 0.161414 0.582864 O\n0.858567 0.420554 0.198056 O\n",
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"formula_full": "Al1 Sb1 W2 O8",
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{
"id": "mp-1209416",
"created_at": "2022-09-04T14:42:55.639869Z",
"structure_string": "Rb12 Er4 Cl24\n1.0\n4.009674 13.097629 0.000000\n-4.009674 13.097629 0.000000\n0.000000 2.139513 12.760498\nRb Er Cl\n12 4 24\ndirect\n0.303475 0.795755 0.067091 Rb\n0.696525 0.204245 0.932909 Rb\n0.204245 0.696525 0.432909 Rb\n0.795755 0.303475 0.567091 Rb\n0.466377 0.841108 0.355621 Rb\n0.533623 0.158892 0.644379 Rb\n0.158892 0.533623 0.144379 Rb\n0.841108 0.466377 0.855621 Rb\n0.651136 0.025437 0.299510 Rb\n0.348864 0.974563 0.700490 Rb\n0.974563 0.348864 0.200490 Rb\n0.025437 0.651136 0.799510 Rb\n0.783632 0.216368 0.250000 Er\n0.216368 0.783632 0.750000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.621410 0.724570 0.081450 Cl\n0.378590 0.275430 0.918550 Cl\n0.275430 0.378590 0.418550 Cl\n0.724570 0.621410 0.581450 Cl\n0.496456 0.387321 0.180358 Cl\n0.503544 0.612679 0.819642 Cl\n0.612679 0.503544 0.319642 Cl\n0.387321 0.496456 0.680358 Cl\n0.780577 0.865097 0.035097 Cl\n0.219423 0.134903 0.964903 Cl\n0.134903 0.219423 0.464903 Cl\n0.865097 0.780577 0.535097 Cl\n0.915586 0.967911 0.694670 Cl\n0.084414 0.032089 0.305330 Cl\n0.032089 0.084414 0.805330 Cl\n0.967911 0.915586 0.194670 Cl\n0.716911 0.167211 0.434225 Cl\n0.283089 0.832789 0.565775 Cl\n0.832789 0.283089 0.065775 Cl\n0.167211 0.716911 0.934225 Cl\n0.361398 0.139521 0.185134 Cl\n0.638602 0.860479 0.814866 Cl\n0.860479 0.638602 0.314866 Cl\n0.139521 0.361398 0.685134 Cl\n",
"nsites": 40,
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"elements": [
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"volume": 1340.2918244079551,
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"formula_full": "Rb12 Er4 Cl24",
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"energy": -174.65642478,
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"spacegroup": 15
},
{
"id": "mp-752583",
"created_at": "2022-09-04T14:42:55.652235Z",
"structure_string": "Na1 V5 O10\n1.0\n5.613031 0.000000 0.000000\n-2.459791 -5.154670 0.000000\n-2.560554 0.305031 -6.650399\nNa V O\n1 5 10\ndirect\n0.557319 0.981871 0.268769 Na\n0.980917 0.004740 0.005883 V\n0.198894 0.486352 0.400941 V\n0.644287 0.513607 0.161344 V\n0.416856 0.002790 0.771768 V\n0.774389 0.502468 0.629622 V\n0.412980 0.212596 0.011258 O\n0.824550 0.361079 0.421008 O\n0.014729 0.686159 0.166759 O\n0.590842 0.795041 0.987226 O\n0.076815 0.196095 0.214090 O\n0.402065 0.318961 0.625724 O\n0.579490 0.630317 0.371990 O\n0.996533 0.802319 0.780000 O\n0.810510 0.213139 0.806696 O\n0.318825 0.792465 0.576926 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 192.41813905239994,
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"formula_full": "Na1 V5 O10",
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"energy": -134.79438417,
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},
{
"id": "mp-761219",
"created_at": "2022-09-04T14:42:55.601345Z",
"structure_string": "Na32 Ti4 O24\n1.0\n6.630700 0.000000 0.000000\n0.000000 9.592463 0.000000\n0.000000 0.000000 13.938943\nNa Ti O\n32 4 24\ndirect\n0.512044 0.773838 0.012554 Na\n0.272947 0.524690 0.062950 Na\n0.917755 0.189629 0.071176 Na\n0.940089 0.830533 0.077319 Na\n0.336649 0.011427 0.115424 Na\n0.550465 0.817791 0.219832 Na\n0.579003 0.198558 0.229064 Na\n0.921075 0.007433 0.249725 Na\n0.421075 0.507433 0.250275 Na\n0.079003 0.698558 0.270936 Na\n0.050465 0.317791 0.280168 Na\n0.836649 0.511427 0.384576 Na\n0.440089 0.330533 0.422681 Na\n0.417755 0.689629 0.428824 Na\n0.772947 0.024690 0.437050 Na\n0.012044 0.273838 0.487446 Na\n0.987956 0.773838 0.512554 Na\n0.227053 0.524690 0.562950 Na\n0.582245 0.189629 0.571176 Na\n0.559911 0.830533 0.577319 Na\n0.163351 0.011427 0.615424 Na\n0.949535 0.817791 0.719832 Na\n0.920997 0.198558 0.729064 Na\n0.578925 0.007433 0.749725 Na\n0.078925 0.507433 0.750275 Na\n0.420997 0.698558 0.770936 Na\n0.449535 0.317791 0.780168 Na\n0.663351 0.511427 0.884576 Na\n0.059911 0.330533 0.922681 Na\n0.082245 0.689629 0.928824 Na\n0.727053 0.024690 0.937050 Na\n0.487956 0.273838 0.987446 Na\n0.780764 0.512365 0.123548 Ti\n0.280764 0.012365 0.376452 Ti\n0.719236 0.512365 0.623548 Ti\n0.219236 0.012365 0.876452 Ti\n0.789643 0.627819 0.016816 O\n0.558201 0.396656 0.120807 O\n0.709132 0.005469 0.118369 O\n0.257561 0.758367 0.126155 O\n0.007817 0.403439 0.126154 O\n0.749836 0.616686 0.234456 O\n0.249836 0.116686 0.265544 O\n0.507817 0.903439 0.373846 O\n0.757561 0.258367 0.373845 O\n0.209132 0.505469 0.381631 O\n0.058201 0.896656 0.379193 O\n0.289643 0.127819 0.483184 O\n0.710357 0.627819 0.516816 O\n0.941799 0.396656 0.620807 O\n0.790868 0.005469 0.618369 O\n0.242439 0.758367 0.626155 O\n0.492183 0.403439 0.626154 O\n0.750164 0.616686 0.734456 O\n0.250164 0.116686 0.765544 O\n0.992183 0.903439 0.873846 O\n0.742439 0.258367 0.873845 O\n0.290868 0.505469 0.881631 O\n0.441799 0.896656 0.879193 O\n0.210357 0.127819 0.983184 O\n",
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{
"id": "mp-1183692",
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"structure_string": "Co1 Sn1 O3\n1.0\n3.742693 0.000000 0.000000\n0.000000 3.742693 0.000000\n0.000000 0.000000 3.742693\nCo Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1212421",
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"structure_string": "Na6 Zr3 Cd3 C24 O72\n1.0\n4.167831 -7.218895 0.000000\n4.167831 7.218895 0.000000\n0.000000 0.000000 25.943494\nNa Zr Cd C O\n6 3 3 24 72\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.666667 Na\n0.000000 0.000000 0.333333 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.166667 Na\n0.000000 0.000000 0.833333 Na\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.666667 Zr\n0.500000 0.500000 0.333333 Zr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.166667 Cd\n0.500000 0.500000 0.833333 Cd\n0.199341 0.396689 0.747969 C\n0.603311 0.802652 0.414635 C\n0.800659 0.603311 0.747969 C\n0.396689 0.199341 0.918698 C\n0.197348 0.800659 0.081302 C\n0.396689 0.197348 0.414635 C\n0.802652 0.603311 0.252031 C\n0.603311 0.800659 0.918698 C\n0.802652 0.199341 0.081302 C\n0.197348 0.396689 0.252031 C\n0.800659 0.197348 0.585365 C\n0.199341 0.802652 0.585365 C\n0.299709 0.612324 0.749604 C\n0.387676 0.687385 0.416270 C\n0.700291 0.387676 0.749604 C\n0.612324 0.299709 0.917063 C\n0.312615 0.700291 0.082937 C\n0.612324 0.312615 0.416270 C\n0.687385 0.387676 0.250396 C\n0.387676 0.700291 0.917063 C\n0.687385 0.299709 0.082937 C\n0.312615 0.612324 0.250396 C\n0.700291 0.312615 0.583730 C\n0.299709 0.687385 0.583730 C\n0.167075 0.157839 0.582159 O\n0.842161 0.009236 0.248825 O\n0.832925 0.842161 0.582159 O\n0.157839 0.167075 0.084508 O\n0.990764 0.832925 0.915492 O\n0.157839 0.990764 0.248825 O\n0.009236 0.842161 0.417841 O\n0.842161 0.832925 0.084508 O\n0.009236 0.167075 0.915492 O\n0.990764 0.157839 0.417841 O\n0.832925 0.990764 0.751175 O\n0.167075 0.009236 0.751175 O\n0.500000 0.000000 0.679972 O\n0.000000 0.500000 0.346639 O\n0.000000 0.500000 0.986695 O\n0.500000 0.500000 0.013305 O\n0.500000 0.000000 0.320028 O\n0.500000 0.500000 0.653361 O\n0.568905 0.266292 0.553409 O\n0.733708 0.302613 0.220076 O\n0.431095 0.733708 0.553409 O\n0.266292 0.568905 0.113257 O\n0.697387 0.431095 0.886743 O\n0.266292 0.697387 0.220076 O\n0.302613 0.733708 0.446591 O\n0.733708 0.431095 0.113257 O\n0.302613 0.568905 0.886743 O\n0.697387 0.266292 0.446591 O\n0.431095 0.697387 0.779924 O\n0.568905 0.302613 0.779924 O\n0.231023 0.550646 0.615056 O\n0.449354 0.680377 0.281723 O\n0.768977 0.449354 0.615056 O\n0.550646 0.231023 0.051611 O\n0.319623 0.768977 0.948389 O\n0.550646 0.319623 0.281723 O\n0.680377 0.449354 0.384944 O\n0.449354 0.768977 0.051611 O\n0.680377 0.231023 0.948389 O\n0.319623 0.550646 0.384944 O\n0.768977 0.319623 0.718277 O\n0.231023 0.680377 0.718277 O\n0.500000 0.000000 0.817369 O\n0.000000 0.500000 0.484035 O\n0.000000 0.500000 0.849298 O\n0.500000 0.500000 0.150702 O\n0.500000 0.000000 0.182631 O\n0.500000 0.500000 0.515965 O\n0.090424 0.324729 0.709600 O\n0.675271 0.765695 0.376267 O\n0.909576 0.675271 0.709600 O\n0.324729 0.090424 0.957066 O\n0.234305 0.909576 0.042934 O\n0.324729 0.234305 0.376267 O\n0.765695 0.675271 0.290400 O\n0.675271 0.909576 0.957066 O\n0.765695 0.090424 0.042934 O\n0.234305 0.324729 0.290400 O\n0.909576 0.234305 0.623733 O\n0.090424 0.765695 0.623733 O\n0.227435 0.310872 0.782904 O\n0.689128 0.916563 0.449571 O\n0.772565 0.689128 0.782904 O\n0.310872 0.227435 0.883763 O\n0.083437 0.772565 0.116237 O\n0.310872 0.083437 0.449571 O\n0.916563 0.689128 0.217096 O\n0.689128 0.772565 0.883763 O\n0.916563 0.227435 0.116237 O\n0.083437 0.310872 0.217096 O\n0.772565 0.083437 0.550429 O\n0.227435 0.916563 0.550429 O\n",
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