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{
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"results": [
{
"id": "mp-1044943",
"created_at": "2022-09-04T14:46:55.629444Z",
"structure_string": "Ti12 Zn6 O24\n1.0\n2.992590 -5.183317 0.000000\n2.992590 5.183317 0.000000\n0.000000 0.000000 15.097393\nTi Zn O\n12 6 24\ndirect\n0.349884 0.174942 0.165307 Ti\n0.825058 0.650116 0.165307 Ti\n0.013962 0.506981 0.500668 Ti\n0.825058 0.174942 0.165307 Ti\n0.493019 0.986038 0.500668 Ti\n0.333333 0.666667 0.677173 Ti\n0.333333 0.666667 0.289486 Ti\n0.641591 0.820795 0.828736 Ti\n0.493019 0.506981 0.500668 Ti\n0.179205 0.358409 0.828736 Ti\n0.179205 0.820795 0.828736 Ti\n0.666667 0.333333 0.948946 Ti\n0.333333 0.666667 0.045027 Zn\n0.000000 0.000000 0.372824 Zn\n0.666667 0.333333 0.339795 Zn\n0.666667 0.333333 0.695499 Zn\n0.000000 0.000000 0.001844 Zn\n0.000000 0.000000 0.630703 Zn\n0.687633 0.843816 0.092850 O\n0.000000 0.000000 0.240461 O\n0.156184 0.312367 0.092850 O\n0.156184 0.843816 0.092850 O\n0.352151 0.176076 0.427133 O\n0.504821 0.495179 0.248965 O\n0.666667 0.333333 0.568276 O\n0.504821 0.009642 0.248965 O\n0.666667 0.333333 0.072991 O\n0.823924 0.647849 0.427133 O\n0.823924 0.176076 0.427133 O\n0.990358 0.495179 0.248965 O\n0.006791 0.503395 0.749936 O\n0.180833 0.819167 0.584088 O\n0.180833 0.361666 0.584088 O\n0.333333 0.666667 0.913811 O\n0.333333 0.666667 0.414849 O\n0.496605 0.993209 0.749936 O\n0.496605 0.503395 0.749936 O\n0.638334 0.819167 0.584088 O\n0.839622 0.160378 0.910603 O\n0.839622 0.679244 0.910603 O\n0.000000 0.000000 0.763253 O\n0.320756 0.160378 0.910603 O\n",
"nsites": 42,
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"elements": [
"Ti",
"Zn",
"O"
],
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"density": 4.789246830874096,
"density_atomic": 0.0896731331084323,
"volume": 468.3677099718799,
"volume_molar": 6.715657802117896,
"formula_full": "Ti12 Zn6 O24",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -340.00711085,
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"updated_at": "2021-11-28T01:37:44.692000Z",
"spacegroup": 156
},
{
"id": "mp-26562",
"created_at": "2022-09-04T14:46:03.286247Z",
"structure_string": "Mo9 P12 O48\n1.0\n13.532206 -0.034816 0.963374\n-0.120567 8.026627 0.040851\n0.051389 0.040492 9.078970\nMo P O\n9 12 48\ndirect\n0.836574 0.507443 0.677096 Mo\n0.836276 0.363675 0.271801 Mo\n0.832025 0.975388 0.156286 Mo\n0.500675 0.858390 0.895575 Mo\n0.496823 0.999137 0.493093 Mo\n0.495069 0.473397 0.008142 Mo\n0.164068 0.998065 0.839265 Mo\n0.165902 0.141769 0.433110 Mo\n0.169821 0.534405 0.325806 Mo\n0.277379 0.808521 0.530245 P\n0.390859 0.313864 0.331086 P\n0.387466 0.189805 0.809259 P\n0.273724 0.690780 0.008655 P\n0.608524 0.787785 0.189047 P\n0.617135 0.663204 0.683117 P\n0.716033 0.168311 0.486123 P\n0.718790 0.294881 0.985382 P\n0.948259 0.699238 0.354526 P\n0.059069 0.216789 0.141171 P\n0.053478 0.338489 0.646565 P\n0.947180 0.819053 0.833732 P\n0.911550 0.873346 0.315807 O\n0.939120 0.323835 0.647257 O\n0.939577 0.208824 0.170544 O\n0.911540 0.632757 0.826504 O\n0.906799 0.638122 0.507207 O\n0.921778 0.934283 0.715531 O\n0.915889 0.574828 0.236901 O\n0.904075 0.874789 0.994101 O\n0.760285 0.364852 0.835678 O\n0.063347 0.705715 0.351425 O\n0.061706 0.820276 0.860616 O\n0.097407 0.391883 0.165734 O\n0.085482 0.368052 0.470425 O\n0.095186 0.089410 0.258193 O\n0.082883 0.146543 0.988327 O\n0.097574 0.448411 0.751151 O\n0.102052 0.147717 0.643158 O\n0.237779 0.929321 0.413883 O\n0.238366 0.633704 0.499710 O\n0.261235 0.648303 0.180670 O\n0.241705 0.558542 0.912395 O\n0.264239 0.310171 0.345587 O\n0.241413 0.873534 0.995040 O\n0.241480 0.866687 0.686056 O\n0.273955 0.181190 0.816606 O\n0.407310 0.365813 0.163806 O\n0.391456 0.818350 0.522425 O\n0.417702 0.127885 0.343256 O\n0.399188 0.698871 0.987812 O\n0.767868 0.359410 0.478362 O\n0.428266 0.135197 0.653884 O\n0.426218 0.366695 0.842929 O\n0.427522 0.070376 0.925530 O\n0.572468 0.911394 0.066828 O\n0.568294 0.611364 0.160123 O\n0.568504 0.854328 0.339568 O\n0.565280 0.851069 0.683971 O\n0.582415 0.550404 0.571912 O\n0.605664 0.297242 0.999765 O\n0.576986 0.628300 0.854104 O\n0.604467 0.180277 0.463760 O\n0.722079 0.791721 0.178632 O\n0.755505 0.118781 0.015559 O\n0.730447 0.685202 0.690396 O\n0.759047 0.415290 0.108315 O\n0.764926 0.127275 0.321496 O\n0.745823 0.067930 0.609792 O\n0.422983 0.437470 0.435665 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.3745883616340278,
"density_atomic": 0.07000267293615661,
"volume": 985.6766478464178,
"volume_molar": 8.602729735037796,
"formula_full": "Mo9 P12 O48",
"formula_reduced": "Mo3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -558.5830727700001,
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"updated_at": "2021-11-28T01:37:17.533000Z",
"spacegroup": 1
},
{
"id": "mp-1224806",
"created_at": "2022-09-04T14:47:21.931740Z",
"structure_string": "K10 Al2 Cr8 Mo20 O80\n1.0\n0.001930 5.766410 -0.000760\n15.633902 0.000291 37.271785\n7.797633 2.886375 -4.373822\nK Al Cr Mo O\n10 2 8 20 80\ndirect\n0.962881 0.150014 0.700001 K\n0.162827 0.350001 0.299715 K\n0.362826 0.549982 0.899734 K\n0.562935 0.750002 0.499985 K\n0.762898 0.949998 0.100021 K\n0.237065 0.049998 0.900015 K\n0.437174 0.250018 0.500266 K\n0.637173 0.449999 0.100285 K\n0.837119 0.649986 0.699999 K\n0.037102 0.850002 0.299979 K\n0.300011 0.300000 0.900000 Al\n0.499989 0.500000 0.500000 Al\n0.499906 0.000039 0.500077 Cr\n0.699806 0.200081 0.099877 Cr\n0.900000 0.400000 0.700000 Cr\n0.100194 0.599919 0.300123 Cr\n0.300094 0.799961 0.899923 Cr\n0.100030 0.100010 0.299998 Cr\n0.699970 0.699990 0.100002 Cr\n0.900000 0.900000 0.700000 Cr\n0.568036 0.146914 0.407128 Mo\n0.768551 0.346245 0.006647 Mo\n0.968535 0.546234 0.606656 Mo\n0.168005 0.746903 0.207165 Mo\n0.368035 0.946909 0.807123 Mo\n0.275097 0.153101 0.992849 Mo\n0.473523 0.352733 0.595837 Mo\n0.673603 0.552722 0.195818 Mo\n0.875184 0.753085 0.792844 Mo\n0.075152 0.953096 0.392833 Mo\n0.631995 0.053097 0.192835 Mo\n0.831465 0.253766 0.793344 Mo\n0.031449 0.453755 0.393353 Mo\n0.231964 0.653086 0.992872 Mo\n0.431965 0.853091 0.592877 Mo\n0.924816 0.046915 0.607156 Mo\n0.126397 0.247278 0.204182 Mo\n0.326477 0.447267 0.804163 Mo\n0.524903 0.646899 0.407151 Mo\n0.724848 0.846904 0.007167 Mo\n0.660790 0.163870 0.230525 O\n0.859953 0.363794 0.831681 O\n0.060000 0.563761 0.431706 O\n0.260870 0.763822 0.030547 O\n0.460836 0.963852 0.630550 O\n0.191396 0.136167 0.169437 O\n0.388833 0.334838 0.771309 O\n0.588839 0.534835 0.371311 O\n0.791377 0.736159 0.969446 O\n0.991403 0.936164 0.569433 O\n0.539130 0.036178 0.369453 O\n0.740000 0.236239 0.968294 O\n0.940047 0.436206 0.568319 O\n0.139210 0.636130 0.169475 O\n0.339164 0.836148 0.769450 O\n0.008623 0.063841 0.430554 O\n0.211161 0.265165 0.028689 O\n0.411167 0.465162 0.628691 O\n0.608604 0.663833 0.230563 O\n0.808597 0.863836 0.830567 O\n0.443844 0.178583 0.553125 O\n0.645577 0.378156 0.152105 O\n0.845608 0.578157 0.752112 O\n0.043868 0.778584 0.353139 O\n0.243866 0.978585 0.953133 O\n0.297051 0.121417 0.846878 O\n0.496881 0.321545 0.447725 O\n0.696895 0.521541 0.047716 O\n0.897046 0.721413 0.646874 O\n0.097062 0.921415 0.246867 O\n0.756132 0.021416 0.046861 O\n0.954392 0.221843 0.647888 O\n0.154423 0.421844 0.247895 O\n0.356156 0.621417 0.846875 O\n0.556134 0.821415 0.446867 O\n0.902954 0.078587 0.753126 O\n0.103105 0.278459 0.352284 O\n0.303119 0.478455 0.952275 O\n0.502949 0.678583 0.553122 O\n0.702938 0.878585 0.153133 O\n0.830505 0.128950 0.445691 O\n0.037832 0.327998 0.038649 O\n0.237838 0.527993 0.638640 O\n0.430516 0.728942 0.245680 O\n0.630510 0.928947 0.845679 O\n0.576217 0.171058 0.954367 O\n0.774503 0.370933 0.555160 O\n0.974533 0.570932 0.155125 O\n0.176277 0.771045 0.754264 O\n0.376215 0.971069 0.354385 O\n0.369484 0.071058 0.154320 O\n0.562162 0.272007 0.761360 O\n0.762168 0.472002 0.361351 O\n0.969495 0.671050 0.954309 O\n0.169490 0.871053 0.554321 O\n0.623723 0.028955 0.645736 O\n0.825467 0.229068 0.244875 O\n0.025497 0.429067 0.844840 O\n0.223783 0.628942 0.445633 O\n0.423785 0.828931 0.045615 O\n0.332283 0.116501 0.411674 O\n0.527732 0.316552 0.007547 O\n0.727716 0.516548 0.607538 O\n0.932265 0.716496 0.211644 O\n0.132288 0.916498 0.811654 O\n0.043878 0.183514 0.988357 O\n0.244631 0.383333 0.588966 O\n0.444735 0.583321 0.188945 O\n0.644037 0.783495 0.788289 O\n0.843925 0.983510 0.388367 O\n0.867735 0.083504 0.188356 O\n0.072284 0.283452 0.792462 O\n0.272268 0.483448 0.392453 O\n0.467717 0.683499 0.988326 O\n0.667712 0.883502 0.588346 O\n0.155963 0.016505 0.611711 O\n0.355265 0.216679 0.211055 O\n0.555369 0.416667 0.811034 O\n0.756122 0.616486 0.411643 O\n0.956075 0.816490 0.011633 O\n",
"nsites": 120,
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"elements": [
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],
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"volume_molar": 10.388023108561079,
"formula_full": "K10 Al2 Cr8 Mo20 O80",
"formula_reduced": "K5AlCr4(MoO4)10",
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"energy": -971.4470998,
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"updated_at": "2021-11-28T01:38:04.073000Z",
"spacegroup": 2
},
{
"id": "mp-1139",
"created_at": "2022-09-04T14:41:33.077483Z",
"structure_string": "Co6 Mo2\n1.0\n2.556076 -4.427254 0.000000\n2.556076 4.427254 0.000000\n0.000000 0.000000 4.088707\nCo Mo\n6 2\ndirect\n0.838125 0.676250 0.250000 Co\n0.161875 0.838125 0.750000 Co\n0.676250 0.838125 0.750000 Co\n0.323750 0.161875 0.250000 Co\n0.838125 0.161875 0.250000 Co\n0.161875 0.323750 0.750000 Co\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n",
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],
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"formula_full": "Co6 Mo2",
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"updated_at": "2021-11-28T01:35:20.144000Z",
"spacegroup": 194
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{
"id": "mp-1305921",
"created_at": "2022-09-04T14:41:02.491129Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n3.150506 5.396014 -0.041103\n3.101504 1.788294 5.061454\n9.641846 -5.501820 -0.157987\nCa Mn O\n4 8 16\ndirect\n0.489217 0.022021 0.484952 Ca\n0.987934 0.004064 0.984969 Ca\n0.689730 0.614439 0.063402 Ca\n0.190458 0.632029 0.563651 Ca\n0.433737 0.632895 0.310322 Mn\n0.931241 0.624553 0.809432 Mn\n0.940191 0.124691 0.314261 Mn\n0.437035 0.119473 0.810633 Mn\n0.938362 0.631140 0.311169 Mn\n0.438971 0.621489 0.814105 Mn\n0.887471 0.234333 0.640664 Mn\n0.387096 0.237875 0.140571 Mn\n0.837499 0.329279 0.437358 O\n0.337761 0.395739 0.939157 O\n0.039384 0.926565 0.195783 O\n0.538853 0.839449 0.695634 O\n0.589942 0.366665 0.220303 O\n0.090897 0.366917 0.716521 O\n0.591155 0.826917 0.215702 O\n0.090358 0.821027 0.721395 O\n0.045007 0.374251 0.214210 O\n0.543230 0.366841 0.715673 O\n0.845418 0.877942 0.408870 O\n0.344233 0.868668 0.908274 O\n0.275401 0.449384 0.403233 O\n0.777034 0.433486 0.903278 O\n0.278553 0.885183 0.403947 O\n0.773829 0.872678 0.902538 O\n",
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"density": 4.011781407827398,
"density_atomic": 0.07904428631176315,
"volume": 354.23180227807455,
"volume_molar": 7.618692053525191,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:07.860000Z",
"spacegroup": 9
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{
"id": "mp-1218581",
"created_at": "2022-09-04T14:42:00.279642Z",
"structure_string": "Sr1 Ca3 V4 O12\n1.0\n-5.389778 -0.000030 0.002998\n0.003106 0.000080 -5.418547\n-0.000046 -7.847159 0.000110\nSr Ca V O\n1 3 4 12\ndirect\n0.519355 0.503344 0.750015 Sr\n0.029205 0.001539 0.749974 Ca\n0.469822 0.498448 0.249978 Ca\n0.972288 0.996856 0.250018 Ca\n0.999044 0.499767 0.497003 V\n0.500200 0.998138 0.497459 V\n0.999093 0.499752 0.003018 V\n0.500149 0.998138 0.002509 V\n0.004532 0.435805 0.749998 O\n0.472185 0.043055 0.750017 O\n0.001220 0.564327 0.250009 O\n0.526449 0.935596 0.249992 O\n0.278086 0.706266 0.983986 O\n0.278074 0.706270 0.516118 O\n0.784116 0.802394 0.533919 O\n0.784104 0.802361 0.965996 O\n0.719062 0.299269 0.470369 O\n0.719012 0.299252 0.029493 O\n0.222001 0.204711 0.037430 O\n0.222005 0.204711 0.462700 O\n",
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"elements": [
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"formula_full": "Sr1 Ca3 V4 O12",
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"spacegroup": 6
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{
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