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{
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{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 O\n0.610187 0.485078 0.607847 O\n0.610465 0.983573 0.108285 O\n0.605083 0.979907 0.602277 O\n0.001481 0.375319 0.288009 O\n0.001580 0.376223 0.789477 O\n0.001737 0.874681 0.288244 O\n0.009125 0.873718 0.789090 O\n0.510879 0.375044 0.277194 O\n0.510487 0.375331 0.776975 O\n0.510605 0.874965 0.287024 O\n0.511736 0.874720 0.779395 O\n0.498518 0.124681 0.211992 O\n0.498419 0.123777 0.710523 O\n0.498263 0.625319 0.211757 O\n0.490875 0.626282 0.710911 O\n0.989120 0.124956 0.222807 O\n0.989512 0.124669 0.723025 O\n0.989394 0.625035 0.212977 O\n0.988263 0.625280 0.720606 O\n0.245332 0.124794 0.027836 O\n0.246366 0.124176 0.528513 O\n0.237877 0.625220 0.029227 O\n0.246295 0.625935 0.538299 O\n0.742751 0.124873 0.037222 O\n0.741998 0.124319 0.537820 O\n0.741139 0.625152 0.037990 O\n0.741679 0.625672 0.538335 O\n0.254667 0.375206 0.472164 O\n0.253633 0.375824 0.971487 O\n0.262123 0.874780 0.470774 O\n0.253705 0.874065 0.961702 O\n0.757248 0.375127 0.462778 O\n0.758001 0.375681 0.962180 O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1221.9098941,
"energy_per_atom": -7.636936838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1102.5818941,
"band_gap": 0.1762999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
},
{
"id": "mp-722342",
"created_at": "2022-09-04T14:44:28.502621Z",
"structure_string": "Na4 Ca8 B36 H32 O80\n1.0\n12.687102 0.000000 0.000000\n0.000000 10.629173 0.000000\n0.000000 1.870827 11.459673\nNa Ca B H O\n4 8 36 32 80\ndirect\n0.351508 0.468016 0.500795 Na\n0.851508 0.031984 0.499205 Na\n0.648492 0.531984 0.499205 Na\n0.148492 0.968016 0.500795 Na\n0.371476 0.969229 0.868250 Ca\n0.871476 0.530771 0.131750 Ca\n0.628524 0.030771 0.131750 Ca\n0.128524 0.469229 0.868250 Ca\n0.398806 0.134779 0.345973 Ca\n0.898806 0.365221 0.654027 Ca\n0.601194 0.865221 0.654027 Ca\n0.101194 0.634779 0.345973 Ca\n0.413688 0.159732 0.063422 B\n0.913688 0.340268 0.936578 B\n0.586312 0.840268 0.936578 B\n0.086312 0.659732 0.063422 B\n0.068818 0.313055 0.429901 B\n0.568818 0.186945 0.570099 B\n0.931182 0.686945 0.570099 B\n0.431182 0.813055 0.429901 B\n0.281648 0.319645 0.111899 B\n0.781648 0.180355 0.888101 B\n0.718352 0.680355 0.888101 B\n0.218352 0.819645 0.111899 B\n0.478954 0.672538 0.053610 B\n0.978954 0.827462 0.946390 B\n0.521046 0.327462 0.946390 B\n0.021046 0.172538 0.053610 B\n0.261492 0.727994 0.499408 B\n0.761492 0.772006 0.500592 B\n0.738508 0.272006 0.500592 B\n0.238508 0.227994 0.499408 B\n0.119621 0.597303 0.609112 B\n0.619621 0.902697 0.390888 B\n0.880379 0.402697 0.390888 B\n0.380379 0.097303 0.609112 B\n0.669639 0.703039 0.092756 B\n0.169639 0.796961 0.907244 B\n0.330361 0.296961 0.907244 B\n0.830361 0.203039 0.092756 B\n0.770919 0.606146 0.688522 B\n0.270919 0.893854 0.311478 B\n0.229081 0.393854 0.311478 B\n0.729081 0.106146 0.688522 B\n0.210584 0.756647 0.705736 B\n0.710584 0.743353 0.294264 B\n0.789416 0.243353 0.294264 B\n0.289416 0.256647 0.705736 B\n0.885840 0.530136 0.856145 H\n0.385840 0.969864 0.143855 H\n0.114160 0.469864 0.143855 H\n0.614160 0.030136 0.856145 H\n0.310261 0.551816 0.231351 H\n0.810261 0.948184 0.768649 H\n0.689739 0.448184 0.768649 H\n0.189739 0.051816 0.231351 H\n0.542060 0.579791 0.267520 H\n0.042060 0.920209 0.732480 H\n0.457940 0.420209 0.732480 H\n0.957940 0.079791 0.267520 H\n0.861414 0.596281 0.370655 H\n0.361414 0.903719 0.629345 H\n0.138586 0.403719 0.629345 H\n0.638586 0.096281 0.370655 H\n0.328789 0.630150 0.026758 H\n0.828789 0.869850 0.973242 H\n0.671211 0.369850 0.973242 H\n0.171211 0.130150 0.026758 H\n0.470545 0.639627 0.784451 H\n0.970545 0.860373 0.215549 H\n0.529455 0.360373 0.215549 H\n0.029455 0.139627 0.784451 H\n0.551060 0.417627 0.646934 H\n0.051060 0.082373 0.353066 H\n0.448940 0.582373 0.353066 H\n0.948940 0.917627 0.646934 H\n0.438922 0.662466 0.651882 H\n0.938922 0.837534 0.348118 H\n0.561078 0.337534 0.348118 H\n0.061078 0.162466 0.651882 H\n0.285605 0.297982 0.391751 O\n0.785605 0.202018 0.608249 O\n0.714395 0.702018 0.608249 O\n0.214395 0.797982 0.391751 O\n0.252381 0.806164 0.598587 O\n0.752381 0.693836 0.401413 O\n0.747619 0.193836 0.401413 O\n0.247619 0.306164 0.598587 O\n0.219390 0.370521 0.188615 O\n0.719390 0.129479 0.811385 O\n0.780610 0.629479 0.811385 O\n0.280610 0.870521 0.188615 O\n0.035270 0.675405 0.543392 O\n0.535270 0.824595 0.456608 O\n0.964730 0.324595 0.456608 O\n0.464730 0.175405 0.543392 O\n0.352294 0.149712 0.717863 O\n0.852294 0.350288 0.282137 O\n0.647706 0.850288 0.282137 O\n0.147706 0.649712 0.717863 O\n0.380748 0.907309 0.354637 O\n0.880748 0.592691 0.645363 O\n0.619252 0.092691 0.645363 O\n0.119252 0.407309 0.354637 O\n0.290564 0.104773 0.530225 O\n0.790564 0.395227 0.469775 O\n0.709436 0.895227 0.469775 O\n0.209436 0.604773 0.530225 O\n0.376384 0.707610 0.485319 O\n0.876384 0.792390 0.514681 O\n0.623616 0.292390 0.514681 O\n0.123616 0.207610 0.485319 O\n0.085405 0.464474 0.649978 O\n0.585405 0.035526 0.350022 O\n0.914595 0.535526 0.350022 O\n0.414595 0.964474 0.649978 O\n0.149896 0.663120 0.957644 O\n0.649896 0.836880 0.042356 O\n0.850104 0.336880 0.042356 O\n0.350104 0.163120 0.957644 O\n0.018426 0.274539 0.964232 O\n0.518426 0.225461 0.035768 O\n0.981574 0.725461 0.035768 O\n0.481574 0.774539 0.964232 O\n0.233192 0.816085 0.800340 O\n0.733192 0.683915 0.199660 O\n0.766808 0.183915 0.199660 O\n0.266808 0.316085 0.800340 O\n0.056493 0.531022 0.117385 O\n0.556493 0.968978 0.882615 O\n0.943507 0.468978 0.882615 O\n0.443507 0.031022 0.117385 O\n0.266301 0.358904 0.992648 O\n0.766301 0.141096 0.007352 O\n0.733699 0.641096 0.007352 O\n0.233699 0.858904 0.992648 O\n0.277702 0.522594 0.307380 O\n0.777702 0.977406 0.692620 O\n0.722298 0.477406 0.692620 O\n0.222298 0.022594 0.307380 O\n0.356365 0.227289 0.149129 O\n0.856365 0.272711 0.850871 O\n0.643635 0.772711 0.850871 O\n0.143635 0.727289 0.149129 O\n0.566953 0.633137 0.119023 O\n0.066953 0.866863 0.880977 O\n0.433047 0.366863 0.880977 O\n0.933047 0.133137 0.119023 O\n0.468125 0.703682 0.714581 O\n0.968125 0.796318 0.285419 O\n0.531875 0.296318 0.285419 O\n0.031875 0.203682 0.714581 O\n0.386300 0.604063 0.081554 O\n0.886300 0.895937 0.918446 O\n0.613700 0.395937 0.918446 O\n0.113700 0.104063 0.081554 O\n0.521858 0.553942 0.350984 O\n0.021858 0.946058 0.649016 O\n0.478142 0.446058 0.649016 O\n0.978142 0.053942 0.350984 O\n",
"nsites": 160,
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"elements": [
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"Ca",
"B",
"H",
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],
"chemical_system": "B-Ca-H-Na-O",
"density": 2.271521745586614,
"density_atomic": 0.10353468112093696,
"volume": 1545.3758901629005,
"volume_molar": 5.816544461044553,
"formula_full": "Na4 Ca8 B36 H32 O80",
"formula_reduced": "NaCa2B9(H2O5)4",
"formula_anonymous": "AB2C8D9E20",
"energy": -1160.78656607,
"energy_per_atom": -7.2549160379375,
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"energy_uncorrected": -1105.82656607,
"band_gap": 5.1407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.528000Z",
"spacegroup": 14
},
{
"id": "mp-651161",
"created_at": "2022-09-04T14:44:23.219442Z",
"structure_string": "Te16 As16 Se32 F96\n1.0\n8.803695 0.000000 0.000000\n0.000000 15.331748 0.000000\n0.000000 0.000000 24.199085\nTe As Se F\n16 16 32 96\ndirect\n0.075809 0.746333 0.751654 Te\n0.179320 0.599882 0.688187 Te\n0.819219 0.522644 0.062998 Te\n0.180781 0.022644 0.937002 Te\n0.944035 0.385349 0.995896 Te\n0.924191 0.246333 0.248346 Te\n0.320680 0.599882 0.188187 Te\n0.319219 0.022644 0.437002 Te\n0.820680 0.099882 0.311813 Te\n0.424191 0.746333 0.251654 Te\n0.444035 0.885349 0.504104 Te\n0.680781 0.522644 0.562998 Te\n0.055965 0.885349 0.004104 Te\n0.555965 0.385349 0.495896 Te\n0.575809 0.246333 0.748346 Te\n0.679320 0.099882 0.811813 Te\n0.745039 0.501617 0.731911 As\n0.230847 0.338982 0.627337 As\n0.754961 0.501617 0.231911 As\n0.269153 0.338982 0.127337 As\n0.208679 0.294685 0.386424 As\n0.252509 0.628941 0.521571 As\n0.247491 0.628941 0.021571 As\n0.708679 0.794685 0.113576 As\n0.791321 0.794685 0.613576 As\n0.254961 0.001617 0.268089 As\n0.291321 0.294685 0.886424 As\n0.245039 0.001617 0.768089 As\n0.747491 0.128941 0.478429 As\n0.752509 0.128941 0.978429 As\n0.730847 0.838982 0.872663 As\n0.769153 0.838982 0.372663 As\n0.644977 0.109113 0.173692 Se\n0.817661 0.380491 0.540680 Se\n0.627676 0.503169 0.927951 Se\n0.276095 0.116733 0.018988 Se\n0.355023 0.609113 0.826308 Se\n0.658376 0.233167 0.289037 Se\n0.745825 0.000892 0.728236 Se\n0.130160 0.681167 0.849210 Se\n0.723905 0.616733 0.981012 Se\n0.341624 0.733167 0.710963 Se\n0.135466 0.949710 0.099091 Se\n0.127676 0.003169 0.572049 Se\n0.369840 0.681167 0.349210 Se\n0.872324 0.503169 0.427951 Se\n0.245825 0.500892 0.771764 Se\n0.182339 0.880491 0.459320 Se\n0.682339 0.380491 0.040680 Se\n0.635466 0.449710 0.400909 Se\n0.869840 0.181167 0.150790 Se\n0.776095 0.616733 0.481012 Se\n0.144977 0.609113 0.326308 Se\n0.158376 0.733167 0.210963 Se\n0.364534 0.949710 0.599091 Se\n0.372324 0.003169 0.072049 Se\n0.855023 0.109113 0.673692 Se\n0.317661 0.880491 0.959320 Se\n0.630160 0.181167 0.650790 Se\n0.254175 0.500892 0.271764 Se\n0.864534 0.449710 0.900909 Se\n0.754175 0.000892 0.228236 Se\n0.223905 0.116733 0.518988 Se\n0.841624 0.233167 0.789037 Se\n0.905465 0.753738 0.373348 F\n0.881974 0.804999 0.548936 F\n0.163576 0.377396 0.563090 F\n0.874488 0.479624 0.289115 F\n0.301809 0.286693 0.321898 F\n0.777178 0.228068 0.442021 F\n0.143167 0.231638 0.917977 F\n0.135335 0.271076 0.092296 F\n0.589308 0.177831 0.512568 F\n0.867822 0.923688 0.870847 F\n0.107000 0.197312 0.372405 F\n0.062049 0.357427 0.354824 F\n0.893000 0.697312 0.627595 F\n0.314896 0.391961 0.400656 F\n0.663576 0.877396 0.936910 F\n0.722822 0.228068 0.942021 F\n0.185104 0.391961 0.900656 F\n0.089308 0.677831 0.987432 F\n0.856833 0.731638 0.082023 F\n0.333217 0.088132 0.731751 F\n0.391734 0.073278 0.296550 F\n0.336424 0.377396 0.063090 F\n0.367822 0.423688 0.629153 F\n0.635335 0.771076 0.407704 F\n0.211879 0.530513 0.985644 F\n0.365559 0.022524 0.826155 F\n0.101387 0.408143 0.662786 F\n0.222822 0.728068 0.557979 F\n0.937951 0.857427 0.645176 F\n0.836424 0.877396 0.436910 F\n0.800971 0.799244 0.807751 F\n0.608266 0.573278 0.703450 F\n0.339049 0.913311 0.305613 F\n0.198191 0.286693 0.821898 F\n0.288121 0.530513 0.485644 F\n0.122937 0.594409 0.076164 F\n0.864665 0.771076 0.907704 F\n0.839049 0.413311 0.194387 F\n0.393000 0.197312 0.872405 F\n0.094535 0.253738 0.626652 F\n0.660951 0.413311 0.694387 F\n0.405465 0.253738 0.126652 F\n0.108266 0.073278 0.796550 F\n0.699029 0.799244 0.307751 F\n0.562049 0.857427 0.145176 F\n0.877063 0.094409 0.923836 F\n0.711879 0.030513 0.514356 F\n0.199029 0.299244 0.192249 F\n0.618026 0.804999 0.048936 F\n0.788121 0.030513 0.014356 F\n0.898613 0.908143 0.337214 F\n0.865559 0.522524 0.673845 F\n0.622937 0.094409 0.423836 F\n0.118530 0.927567 0.240942 F\n0.356833 0.231638 0.417977 F\n0.381974 0.304999 0.951064 F\n0.398613 0.408143 0.162786 F\n0.901638 0.080517 0.443098 F\n0.801809 0.786693 0.178102 F\n0.625512 0.479624 0.789115 F\n0.881470 0.427567 0.759058 F\n0.160951 0.913311 0.805613 F\n0.607000 0.697312 0.127595 F\n0.377063 0.594409 0.576164 F\n0.634441 0.522524 0.173845 F\n0.910692 0.177831 0.012568 F\n0.891734 0.573278 0.203450 F\n0.098362 0.580517 0.556902 F\n0.594535 0.753738 0.873348 F\n0.368101 0.664934 0.967344 F\n0.698191 0.786693 0.678102 F\n0.601387 0.908143 0.837214 F\n0.125512 0.979624 0.710885 F\n0.631899 0.164934 0.032656 F\n0.364665 0.271076 0.592296 F\n0.374488 0.979624 0.210885 F\n0.814896 0.891961 0.099344 F\n0.132178 0.423688 0.129153 F\n0.437951 0.357427 0.854824 F\n0.685104 0.891961 0.599344 F\n0.277178 0.728068 0.057979 F\n0.134441 0.022524 0.326155 F\n0.401638 0.580517 0.056902 F\n0.300971 0.299244 0.692249 F\n0.598362 0.080517 0.943098 F\n0.833217 0.588132 0.768249 F\n0.632178 0.923688 0.370847 F\n0.166783 0.088132 0.231751 F\n0.643167 0.731638 0.582023 F\n0.666783 0.588132 0.268249 F\n0.618530 0.427567 0.259058 F\n0.118026 0.304999 0.451064 F\n0.131899 0.664934 0.467344 F\n0.410692 0.677831 0.487432 F\n0.381470 0.927567 0.740942 F\n0.868101 0.164934 0.532656 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.8591127397609255,
"density_atomic": 0.04898514264439601,
"volume": 3266.296500584025,
"volume_molar": 12.293810806507764,
"formula_full": "Te16 As16 Se32 F96",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -724.61008575,
"energy_per_atom": -4.5288130359375005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.1540857500001,
"band_gap": 1.6178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.901000Z",
"spacegroup": 33
},
{
"id": "mp-1247638",
"created_at": "2022-09-04T14:44:57.614662Z",
"structure_string": "Sr4 Ca28 Mn32 O96\n1.0\n10.850945 0.000815 -0.000488\n0.001142 15.203434 -0.001364\n-0.000482 -0.000963 10.720758\nSr Ca Mn O\n4 28 32 96\ndirect\n0.016604 0.124811 0.497289 Sr\n0.483395 0.375189 0.002711 Sr\n0.231989 0.375545 0.246542 Sr\n0.268011 0.124455 0.253457 Sr\n0.021910 0.124911 0.994573 Ca\n0.022680 0.625074 0.495369 Ca\n0.022570 0.625102 0.995588 Ca\n0.522356 0.124864 0.495884 Ca\n0.523262 0.124738 0.995212 Ca\n0.522745 0.625138 0.495487 Ca\n0.522623 0.625285 0.995795 Ca\n0.478089 0.375089 0.505428 Ca\n0.477319 0.874926 0.004631 Ca\n0.477429 0.874898 0.504412 Ca\n0.977644 0.375136 0.004115 Ca\n0.976738 0.375262 0.504788 Ca\n0.977255 0.874862 0.004513 Ca\n0.977377 0.874715 0.504205 Ca\n0.226764 0.375274 0.744290 Ca\n0.227116 0.874586 0.245640 Ca\n0.227157 0.874755 0.745456 Ca\n0.729150 0.374994 0.246686 Ca\n0.727851 0.374973 0.744968 Ca\n0.727641 0.875031 0.245691 Ca\n0.727412 0.875023 0.745446 Ca\n0.273236 0.124726 0.755709 Ca\n0.272883 0.625414 0.254359 Ca\n0.272842 0.625245 0.754545 Ca\n0.770850 0.125006 0.253314 Ca\n0.772149 0.125027 0.755031 Ca\n0.772359 0.624969 0.254309 Ca\n0.772588 0.624977 0.754555 Ca\n0.998183 0.998236 0.249134 Mn\n0.000096 0.999210 0.751792 Mn\n0.998939 0.500794 0.249863 Mn\n0.999857 0.500195 0.749950 Mn\n0.501061 0.999206 0.250137 Mn\n0.500143 0.999805 0.750050 Mn\n0.501817 0.501764 0.250866 Mn\n0.499904 0.500790 0.748208 Mn\n0.250212 0.999160 0.998274 Mn\n0.250827 0.998564 0.501379 Mn\n0.249173 0.501436 0.998621 Mn\n0.249788 0.500840 0.501726 Mn\n0.750009 0.999664 0.999679 Mn\n0.748370 0.999063 0.499623 Mn\n0.751630 0.500937 0.000377 Mn\n0.749991 0.500336 0.500321 Mn\n0.249538 0.249399 0.996949 Mn\n0.250462 0.250601 0.503051 Mn\n0.249904 0.750087 0.999869 Mn\n0.250096 0.749913 0.500131 Mn\n0.751544 0.249316 0.000181 Mn\n0.748456 0.250684 0.499819 Mn\n0.750109 0.750162 0.999865 Mn\n0.749891 0.749838 0.500135 Mn\n0.997424 0.251193 0.249190 Mn\n0.999925 0.250705 0.751681 Mn\n0.999776 0.749766 0.249841 Mn\n-0.000022 0.749907 0.750023 Mn\n0.502576 0.248807 0.250810 Mn\n0.500075 0.249295 0.748319 Mn\n0.500224 0.750234 0.250159 Mn\n0.500022 0.750093 0.749977 Mn\n0.101993 0.267426 0.101792 O\n0.104954 0.271716 0.606302 O\n0.103945 0.770454 0.102943 O\n0.103896 0.770305 0.603036 O\n0.610269 0.266165 0.108133 O\n0.604440 0.269678 0.602410 O\n0.603960 0.770387 0.102986 O\n0.603893 0.770380 0.603067 O\n0.398007 0.232573 0.398209 O\n0.395046 0.228283 0.893699 O\n0.396054 0.729545 0.397057 O\n0.396103 0.729694 0.896965 O\n0.889731 0.233834 0.391866 O\n0.895560 0.230321 0.897591 O\n0.896040 0.729612 0.397015 O\n0.896107 0.729619 0.896934 O\n0.141212 0.235127 0.358436 O\n0.145896 0.230152 0.851921 O\n0.146076 0.729731 0.353057 O\n0.146025 0.729640 0.852939 O\n0.645859 0.229532 0.354435 O\n0.645207 0.230262 0.853808 O\n0.646153 0.729545 0.353046 O\n0.646046 0.729556 0.852979 O\n0.358788 0.264872 0.141564 O\n0.354104 0.269847 0.648080 O\n0.353923 0.770268 0.146943 O\n0.353974 0.770359 0.647062 O\n0.854141 0.270467 0.145565 O\n0.854793 0.269737 0.646192 O\n0.853847 0.770454 0.146954 O\n0.853954 0.770443 0.647022 O\n0.357066 0.486794 0.143412 O\n0.353857 0.480699 0.647418 O\n0.355647 0.978108 0.145161 O\n0.354229 0.979108 0.647697 O\n0.854227 0.479820 0.146595 O\n0.854031 0.479610 0.646977 O\n0.853783 0.979276 0.145863 O\n0.854727 0.980216 0.646229 O\n0.142934 0.013205 0.356588 O\n0.146143 0.019300 0.852583 O\n0.144352 0.521891 0.354839 O\n0.145770 0.520891 0.852304 O\n0.645773 0.020179 0.353405 O\n0.645969 0.020389 0.853022 O\n0.646216 0.520723 0.354137 O\n0.645272 0.519783 0.853772 O\n0.398527 0.017939 0.398615 O\n0.396581 0.019981 0.896456 O\n0.395522 0.519883 0.396653 O\n0.394522 0.522065 0.894316 O\n0.890264 0.015650 0.391647 O\n0.895640 0.019602 0.897752 O\n0.895554 0.520820 0.397226 O\n0.896007 0.520457 0.896760 O\n0.101473 0.482060 0.101386 O\n0.103419 0.480018 0.603545 O\n0.104477 0.980116 0.103348 O\n0.105477 0.977934 0.605685 O\n0.609735 0.484349 0.108353 O\n0.604359 0.480397 0.602248 O\n0.604446 0.979179 0.102775 O\n0.603993 0.979542 0.603241 O\n0.001733 0.376158 0.288989 O\n0.009500 0.375268 0.789554 O\n0.009644 0.873816 0.288534 O\n0.009773 0.874742 0.789827 O\n0.509477 0.375307 0.287330 O\n0.510578 0.375009 0.779075 O\n0.510517 0.874717 0.289434 O\n0.510172 0.874986 0.789361 O\n0.498266 0.123842 0.211012 O\n0.490499 0.124732 0.710446 O\n0.490356 0.626184 0.211467 O\n0.490227 0.625258 0.710174 O\n0.990522 0.124693 0.212671 O\n0.989421 0.124991 0.720925 O\n0.989482 0.625283 0.210567 O\n0.989827 0.625014 0.710640 O\n0.238860 0.124261 0.029061 O\n0.247771 0.124845 0.538842 O\n0.239176 0.625833 0.038947 O\n0.240142 0.625181 0.539695 O\n0.740848 0.124363 0.038527 O\n0.741266 0.124905 0.538790 O\n0.740579 0.625651 0.038965 O\n0.739918 0.625097 0.539520 O\n0.261139 0.375739 0.470939 O\n0.252228 0.375155 0.961158 O\n0.260824 0.874167 0.461054 O\n0.259858 0.874819 0.960306 O\n0.759151 0.375637 0.461473 O\n0.758733 0.375095 0.961210 O\n0.759421 0.874349 0.461035 O\n0.760082 0.874903 0.960481 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.47533177551881,
"density_atomic": 0.09046596942019645,
"volume": 1768.6208529621983,
"volume_molar": 6.656802329756014,
"formula_full": "Sr4 Ca28 Mn32 O96",
"formula_reduced": "SrCa7Mn8O24",
"formula_anonymous": "AB7C8D24",
"energy": -1227.50033635,
"energy_per_atom": -7.6718771021875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.17233635,
"band_gap": 0.3178000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.448000Z",
"spacegroup": 2
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 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"structure_string": "B64 H96\n1.0\n10.681638 0.000000 0.000000\n0.000000 10.700788 0.000000\n0.000000 0.000000 13.915480\nB H\n64 96\ndirect\n0.655749 0.053084 0.093487 B\n0.844251 0.553084 0.906513 B\n0.155749 0.946916 0.406513 B\n0.344251 0.446916 0.593487 B\n0.344251 0.946916 0.906513 B\n0.155749 0.446916 0.093487 B\n0.844251 0.053084 0.593487 B\n0.655749 0.553084 0.406513 B\n0.810528 0.017817 0.068135 B\n0.689472 0.517817 0.931865 B\n0.310528 0.982183 0.431865 B\n0.189472 0.482183 0.568135 B\n0.189472 0.982183 0.931865 B\n0.310528 0.482183 0.068135 B\n0.689472 0.017817 0.568135 B\n0.810528 0.517817 0.431865 B\n0.845927 0.870661 0.122498 B\n0.654073 0.370661 0.877502 B\n0.345927 0.129339 0.377502 B\n0.154073 0.629339 0.622498 B\n0.154073 0.129339 0.877502 B\n0.345927 0.629339 0.122498 B\n0.654073 0.870661 0.622498 B\n0.845927 0.370661 0.377502 B\n0.819481 0.849594 0.250793 B\n0.680519 0.349594 0.749207 B\n0.319481 0.150406 0.249207 B\n0.180519 0.650406 0.750793 B\n0.180519 0.150406 0.749207 B\n0.319481 0.650406 0.250793 B\n0.680519 0.849594 0.750793 B\n0.819481 0.349594 0.249207 B\n0.672152 0.883732 0.275382 B\n0.827848 0.383732 0.724618 B\n0.172152 0.116268 0.224618 B\n0.327848 0.616268 0.775382 B\n0.327848 0.116268 0.724618 B\n0.172152 0.616268 0.275382 B\n0.827848 0.883732 0.775382 B\n0.672152 0.383732 0.224618 B\n0.593502 0.928704 0.164629 B\n0.906498 0.428704 0.835371 B\n0.093502 0.071296 0.335371 B\n0.406498 0.571296 0.664629 B\n0.406498 0.071296 0.835371 B\n0.093502 0.571296 0.164629 B\n0.906498 0.928704 0.664629 B\n0.593502 0.428704 0.335371 B\n0.697903 0.902448 0.063995 B\n0.802097 0.402448 0.936005 B\n0.197903 0.097552 0.436005 B\n0.302097 0.597552 0.563995 B\n0.302097 0.097552 0.936005 B\n0.197903 0.597552 0.063995 B\n0.802097 0.902448 0.563995 B\n0.697903 0.402448 0.436005 B\n0.705915 0.805852 0.171205 B\n0.794085 0.305852 0.828795 B\n0.205915 0.194148 0.328795 B\n0.294085 0.694148 0.671205 B\n0.294085 0.194148 0.828795 B\n0.205915 0.694148 0.171205 B\n0.794085 0.805852 0.671205 B\n0.705915 0.305852 0.328795 B\n0.761682 0.111710 0.120376 H\n0.738318 0.611710 0.879624 H\n0.261682 0.888290 0.379624 H\n0.238318 0.388290 0.620376 H\n0.238318 0.888290 0.879624 H\n0.261682 0.388290 0.120376 H\n0.738318 0.111710 0.620376 H\n0.761682 0.611710 0.379624 H\n0.774235 0.953943 0.291390 H\n0.725765 0.453943 0.708610 H\n0.274235 0.046057 0.208610 H\n0.225765 0.546057 0.791390 H\n0.225765 0.046057 0.708610 H\n0.274235 0.546057 0.291390 H\n0.725765 0.953943 0.791390 H\n0.774235 0.453943 0.208610 H\n0.882929 0.982415 0.147885 H\n0.617071 0.482415 0.852115 H\n0.382929 0.017585 0.352115 H\n0.117071 0.517585 0.647885 H\n0.117071 0.017585 0.852115 H\n0.382929 0.517585 0.147885 H\n0.617071 0.982415 0.647885 H\n0.882929 0.482415 0.352115 H\n0.622772 0.042133 0.191075 H\n0.877228 0.542133 0.808925 H\n0.122772 0.957867 0.308925 H\n0.377228 0.457867 0.691075 H\n0.377228 0.957867 0.808925 H\n0.122772 0.457867 0.191075 H\n0.877228 0.042133 0.691075 H\n0.622772 0.542133 0.308925 H\n0.593419 0.129482 0.053996 H\n0.906581 0.629482 0.946004 H\n0.093419 0.870518 0.446004 H\n0.406581 0.370518 0.553996 H\n0.406581 0.870518 0.946004 H\n0.093419 0.370518 0.053996 H\n0.906581 0.129482 0.553996 H\n0.613654 0.875500 0.347949 H\n0.593419 0.629482 0.446004 H\n0.626451 0.565850 0.991901 H\n0.373549 0.934150 0.491901 H\n0.126451 0.434150 0.508099 H\n0.126451 0.934150 0.991901 H\n0.373549 0.434150 0.008099 H\n0.626451 0.065850 0.508099 H\n0.873549 0.565850 0.491901 H\n0.929176 0.814469 0.085313 H\n0.570824 0.314469 0.914687 H\n0.429176 0.185531 0.414687 H\n0.070824 0.685531 0.585313 H\n0.070824 0.185531 0.914687 H\n0.429176 0.685531 0.085313 H\n0.570824 0.814469 0.585313 H\n0.929176 0.314469 0.414687 H\n0.901077 0.808461 0.299758 H\n0.598923 0.308461 0.700242 H\n0.401077 0.191539 0.200242 H\n0.098923 0.691539 0.799758 H\n0.098923 0.191539 0.700242 H\n0.401077 0.691539 0.299758 H\n0.598923 0.808461 0.799758 H\n0.901077 0.308461 0.200242 H\n0.677556 0.199034 0.342374 H\n0.822444 0.699034 0.657626 H\n0.177556 0.800966 0.157626 H\n0.322444 0.300966 0.842374 H\n0.322444 0.800966 0.657626 H\n0.177556 0.300966 0.342374 H\n0.822444 0.199034 0.842374 H\n0.677556 0.699034 0.157626 H\n0.665978 0.354337 0.509223 H\n0.834022 0.854337 0.490777 H\n0.165978 0.645663 0.990777 H\n0.334022 0.145663 0.009223 H\n0.334022 0.645663 0.490777 H\n0.165978 0.145663 0.509223 H\n0.834022 0.354337 0.009223 H\n0.665978 0.854337 0.990777 H\n0.482686 0.416629 0.340451 H\n0.017314 0.916629 0.659549 H\n0.982686 0.583371 0.159549 H\n0.517314 0.083371 0.840451 H\n0.517314 0.583371 0.659549 H\n0.982686 0.083371 0.340451 H\n0.017314 0.416629 0.840451 H\n0.482686 0.916629 0.159549 H\n0.613654 0.375500 0.152051 H\n0.886346 0.875500 0.847949 H\n0.113654 0.624500 0.347949 H\n0.386346 0.124500 0.652051 H\n0.386346 0.624500 0.847949 H\n0.113654 0.124500 0.152051 H\n0.886346 0.375500 0.652051 H\n0.873549 0.065850 0.008099 H\n",
"nsites": 160,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.8233614718583354,
"density_atomic": 0.10059309614379215,
"volume": 1590.5664119462933,
"volume_molar": 5.986634263042952,
"formula_full": "B64 H96",
"formula_reduced": "B2H3",
"formula_anonymous": "A2B3",
"energy": -777.44598458,
"energy_per_atom": -4.859037403625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -760.26198458,
"band_gap": 3.0157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.862000Z",
"spacegroup": 61
}
]
}