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{
"id": "mp-1225150",
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"structure_string": "Ho8 Fe68 C3\n1.0\n0.000000 0.000000 -8.274995\n-4.289715 -7.389692 0.000000\n-12.730873 7.309973 0.000000\nHo Fe C\n8 68 3\ndirect\n0.250000 0.500016 0.166680 Ho\n0.250000 0.999948 0.666721 Ho\n0.750000 0.001453 0.333876 Ho\n0.750000 0.499897 0.834948 Ho\n0.750000 0.000146 0.994356 Ho\n0.750000 0.490512 0.496727 Ho\n0.250000 0.000008 0.999991 Ho\n0.250000 0.500547 0.500098 Ho\n0.482084 0.498506 0.332701 Fe\n0.483951 0.999995 0.834071 Fe\n0.482506 0.748345 0.082875 Fe\n0.482858 0.248162 0.582999 Fe\n0.482802 0.251043 0.082883 Fe\n0.481494 0.751794 0.583866 Fe\n0.518167 0.999842 0.165903 Fe\n0.517906 0.500414 0.666121 Fe\n0.518513 0.749551 0.416810 Fe\n0.515502 0.249392 0.916846 Fe\n0.515576 0.250021 0.416719 Fe\n0.515230 0.750472 0.916764 Fe\n0.981833 0.999842 0.165903 Fe\n0.982094 0.500414 0.666121 Fe\n0.981487 0.749551 0.416810 Fe\n0.984498 0.249392 0.916846 Fe\n0.984424 0.250021 0.416719 Fe\n0.984770 0.750472 0.916764 Fe\n0.017916 0.498506 0.332701 Fe\n0.016049 0.999995 0.834071 Fe\n0.017494 0.748345 0.082875 Fe\n0.017142 0.248162 0.582999 Fe\n0.017198 0.251043 0.082883 Fe\n0.018506 0.751794 0.583866 Fe\n0.750000 0.651462 0.020343 Fe\n0.750000 0.148504 0.521200 Fe\n0.750000 0.214540 0.163656 Fe\n0.750000 0.714917 0.663643 Fe\n0.750000 0.637549 0.309963 Fe\n0.750000 0.144218 0.814396 Fe\n0.750000 0.349238 0.020340 Fe\n0.750000 0.853646 0.526182 Fe\n0.750000 0.785236 0.163413 Fe\n0.750000 0.285301 0.663587 Fe\n0.750000 0.355757 0.313963 Fe\n0.750000 0.854909 0.814423 Fe\n0.250000 0.849409 0.478679 Fe\n0.250000 0.349288 0.979668 Fe\n0.250000 0.294350 0.335774 Fe\n0.250000 0.794859 0.835655 Fe\n0.250000 0.856285 0.184033 Fe\n0.250000 0.356349 0.684295 Fe\n0.250000 0.150890 0.479988 Fe\n0.250000 0.650876 0.979441 Fe\n0.250000 0.706845 0.336176 Fe\n0.250000 0.204928 0.835579 Fe\n0.250000 0.143259 0.184572 Fe\n0.250000 0.643016 0.684901 Fe\n0.605342 0.499168 0.165630 Fe\n0.605187 0.000391 0.667616 Fe\n0.393682 0.999810 0.333088 Fe\n0.393808 0.500055 0.832866 Fe\n0.106318 0.999810 0.333088 Fe\n0.106192 0.500055 0.832866 Fe\n0.894658 0.499168 0.165630 Fe\n0.894813 0.000391 0.667616 Fe\n0.497991 0.000201 0.500900 Fe\n0.499943 0.500039 0.999892 Fe\n0.498344 0.250914 0.249475 Fe\n0.498155 0.751745 0.750055 Fe\n0.496517 0.747542 0.249256 Fe\n0.497877 0.249032 0.749589 Fe\n0.002009 0.000201 0.500900 Fe\n0.000057 0.500039 0.999892 Fe\n0.001656 0.250914 0.249475 Fe\n0.001845 0.751745 0.750055 Fe\n0.003483 0.747542 0.249256 Fe\n0.002123 0.249032 0.749589 Fe\n0.750000 0.999791 0.163285 C\n0.750000 0.500034 0.664037 C\n0.750000 0.745647 0.418063 C\n",
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],
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"volume": 1037.9734284127553,
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"formula_full": "Ho8 Fe68 C3",
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"spacegroup": 6
},
{
"id": "mp-685444",
"created_at": "2022-09-04T14:45:29.545622Z",
"structure_string": "Mg11 Fe30 O56\n1.0\n-6.019515 0.000000 0.000000\n-3.009126 -5.218674 0.000000\n-3.004172 -1.689466 34.414167\nMg Fe O\n11 30 56\ndirect\n0.571663 0.570794 0.786206 Mg\n0.071290 0.570746 0.786229 Mg\n0.000156 0.000348 0.499986 Mg\n0.499509 0.000345 0.499987 Mg\n0.785736 0.285936 0.642922 Mg\n0.285427 0.285904 0.642920 Mg\n0.714345 0.714481 0.356966 Mg\n0.428557 0.428535 0.214258 Mg\n0.214216 0.714466 0.356952 Mg\n0.140589 0.145140 0.070127 Mg\n0.928386 0.428411 0.214196 Mg\n0.501682 0.000528 0.997337 Fe\n0.549535 0.062324 0.838599 Fe\n0.361395 0.347984 0.930352 Fe\n0.361674 0.858730 0.930444 Fe\n0.214586 0.713841 0.857392 Fe\n0.261987 0.778633 0.697433 Fe\n0.850503 0.858656 0.930371 Fe\n0.070674 0.072805 0.785841 Fe\n0.976224 0.493131 0.554513 Fe\n0.876038 0.372209 0.875963 Fe\n0.927685 0.430053 0.714630 Fe\n0.785947 0.785244 0.642866 Fe\n0.690537 0.207567 0.411456 Fe\n0.643272 0.142084 0.571374 Fe\n0.594732 0.079147 0.731230 Fe\n0.500025 0.499758 0.500177 Fe\n0.309370 0.792759 0.588593 Fe\n0.357140 0.857194 0.428494 Fe\n0.405180 0.921457 0.268655 Fe\n0.214060 0.215031 0.356888 Fe\n0.114860 0.631259 0.126397 Fe\n0.071347 0.571487 0.285562 Fe\n0.023746 0.506911 0.445505 Fe\n0.929048 0.927705 0.214306 Fe\n0.737987 0.221465 0.302541 Fe\n0.785590 0.286156 0.142806 Fe\n0.645184 0.637785 0.069880 Fe\n0.452422 0.936897 0.159397 Fe\n0.645113 0.148369 0.069714 Fe\n0.169841 0.656504 0.017329 Fe\n0.664454 0.712263 0.960992 O\n0.535127 0.035633 0.894026 O\n0.664212 0.161442 0.960838 O\n0.215549 0.161386 0.961085 O\n0.515024 0.546694 0.893224 O\n0.381511 0.415453 0.821688 O\n0.045596 0.546403 0.893211 O\n0.181444 0.678332 0.960626 O\n0.245020 0.757001 0.752919 O\n0.378712 0.889938 0.820970 O\n0.910553 0.889852 0.820995 O\n0.046930 0.013470 0.893614 O\n0.232645 0.254406 0.750787 O\n0.095236 0.131014 0.678643 O\n0.762091 0.254330 0.750769 O\n0.897174 0.385629 0.819841 O\n0.959840 0.470328 0.610081 O\n0.094268 0.604273 0.678214 O\n0.623349 0.604180 0.678204 O\n0.760759 0.727772 0.750633 O\n0.948141 0.967362 0.607831 O\n0.810260 0.843933 0.535658 O\n0.476712 0.967235 0.607817 O\n0.611472 0.101140 0.675854 O\n0.673576 0.185729 0.467174 O\n0.808691 0.317179 0.535547 O\n0.475835 0.440759 0.607458 O\n0.338683 0.317101 0.535534 O\n0.661153 0.682311 0.464865 O\n0.524580 0.558197 0.392717 O\n0.191651 0.682246 0.464849 O\n0.326177 0.814386 0.533189 O\n0.387939 0.900002 0.324219 O\n0.522746 0.032029 0.392337 O\n0.052983 0.031951 0.392319 O\n0.189562 0.156370 0.464400 O\n0.375458 0.396969 0.321859 O\n0.238922 0.272109 0.249922 O\n0.905619 0.396938 0.321868 O\n0.040529 0.528956 0.389931 O\n0.237516 0.745613 0.249581 O\n0.101623 0.613223 0.181873 O\n0.903794 0.870808 0.321439 O\n0.767569 0.745500 0.249571 O\n0.090234 0.109653 0.178876 O\n0.949950 0.983454 0.107182 O\n0.620140 0.110068 0.179213 O\n0.806782 0.325532 0.043797 O\n0.755257 0.243056 0.247077 O\n0.951357 0.458279 0.107590 O\n0.616873 0.585957 0.178386 O\n0.476770 0.456909 0.107341 O\n0.807617 0.827920 0.036723 O\n0.334101 0.827759 0.036113 O\n0.469684 0.962965 0.103594 O\n0.334008 0.302543 0.036000 O\n",
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{
"id": "mp-1245084",
"created_at": "2022-09-04T14:48:29.313284Z",
"structure_string": "Fe32 O48\n1.0\n10.636199 -0.993743 -0.174894\n-0.992841 9.733745 -0.602541\n-0.150091 -0.580720 10.653384\nFe O\n32 48\ndirect\n0.176189 0.791750 0.043765 Fe\n0.558905 0.446375 0.822617 Fe\n0.678875 0.794321 0.791653 Fe\n0.952653 0.158184 0.420441 Fe\n0.442327 0.378341 0.330110 Fe\n0.418935 0.696294 0.876021 Fe\n0.563127 0.053037 0.777644 Fe\n0.699635 0.695251 0.052813 Fe\n0.104967 0.432277 0.594359 Fe\n0.132996 0.664932 0.765883 Fe\n0.886380 0.762581 0.225636 Fe\n0.243084 0.351646 0.907510 Fe\n0.814547 0.317290 0.683628 Fe\n0.165906 0.340262 0.320065 Fe\n0.074125 0.160982 0.071450 Fe\n0.273227 0.882958 0.641983 Fe\n0.145649 0.150303 0.622610 Fe\n0.651187 0.554721 0.585167 Fe\n0.484843 0.754460 0.555026 Fe\n0.429566 0.211884 0.013749 Fe\n0.647054 0.706836 0.351825 Fe\n0.691439 0.411363 0.141799 Fe\n0.336585 0.609682 0.155168 Fe\n0.634431 0.174890 0.358990 Fe\n0.633328 0.982743 0.079414 Fe\n0.994974 0.859409 0.874897 Fe\n0.848926 0.114169 0.845708 Fe\n0.876715 0.442709 0.401834 Fe\n0.186344 0.659750 0.391314 Fe\n0.444540 0.874786 0.303857 Fe\n0.968524 0.473928 0.990678 Fe\n0.783707 0.946028 0.530641 Fe\n0.796067 0.567302 0.491252 O\n0.759582 0.866236 0.149968 O\n0.672636 0.407101 0.691604 O\n0.911305 0.322069 0.532089 O\n0.745589 0.325596 0.293934 O\n0.770631 0.089392 0.419144 O\n0.448636 0.873000 0.704504 O\n0.423147 0.309502 0.864195 O\n0.848182 0.390207 0.087841 O\n0.998343 0.528363 0.697115 O\n0.508459 0.340279 0.161094 O\n0.550858 0.097669 0.961392 O\n0.287037 0.070887 0.635735 O\n0.064783 0.477630 0.397808 O\n0.734460 0.107437 0.694840 O\n0.335689 0.543188 0.981858 O\n0.160661 0.321651 0.736298 O\n0.085264 0.942078 0.030561 O\n0.885828 0.312725 0.844110 O\n0.539477 0.033045 0.234221 O\n0.306888 0.806441 0.175389 O\n0.870864 0.685534 0.041065 O\n0.973437 0.047723 0.557649 O\n0.053705 0.703467 0.252364 O\n0.640202 0.508216 0.983576 O\n0.683153 0.776011 0.608017 O\n0.144576 0.266926 0.485487 O\n0.521675 0.279058 0.437560 O\n0.102500 0.847560 0.723287 O\n0.095243 0.623539 0.138880 O\n0.907020 0.109674 0.002870 O\n0.100462 0.362296 0.019023 O\n0.598720 0.792934 0.955330 O\n0.329271 0.810856 0.463348 O\n0.849338 0.917802 0.811760 O\n0.532979 0.604486 0.737804 O\n0.285835 0.242070 0.278587 O\n0.036866 0.669394 0.909370 O\n0.027080 0.194986 0.253577 O\n0.827653 0.820734 0.389171 O\n0.247884 0.185060 0.999163 O\n0.729998 0.604193 0.223996 O\n0.231206 0.619996 0.629152 O\n0.578631 0.873446 0.438120 O\n0.294085 0.505945 0.298503 O\n0.266473 0.775683 0.884634 O\n0.507134 0.705620 0.221821 O\n0.524839 0.575721 0.450545 O\n",
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{
"id": "mp-531066",
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},
{
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"elements": [
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{
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"structure_string": "Cr4 Fe28 O48\n1.0\n10.379311 0.260422 0.120402\n0.149994 9.139990 -0.394995\n0.043983 -0.470947 10.371961\nCr Fe O\n4 28 48\ndirect\n0.390875 0.740025 0.163320 Cr\n0.669796 0.315315 0.124230 Cr\n0.183988 0.981844 0.176947 Cr\n0.906904 0.390606 0.218293 Cr\n0.644904 0.823220 0.724625 Fe\n0.676137 0.237918 0.486745 Fe\n0.714623 0.971183 0.975757 Fe\n0.975349 0.152716 0.981004 Fe\n0.641469 0.565114 0.890817 Fe\n0.947264 0.103540 0.409288 Fe\n0.480974 0.426665 0.320490 Fe\n0.107459 0.507502 0.035846 Fe\n0.681310 0.912041 0.279232 Fe\n0.388514 0.453289 0.988275 Fe\n0.294238 0.250793 0.512999 Fe\n0.671015 0.229665 0.823805 Fe\n0.476089 0.117570 0.163881 Fe\n0.144501 0.642537 0.334862 Fe\n0.995466 0.417696 0.515678 Fe\n0.929581 0.754753 0.122999 Fe\n0.604006 0.669819 0.455144 Fe\n0.152994 0.828985 0.909379 Fe\n0.918432 0.684989 0.720926 Fe\n0.502486 0.423306 0.664668 Fe\n0.191736 0.620329 0.664263 Fe\n0.124333 0.003271 0.658974 Fe\n0.187194 0.301236 0.237167 Fe\n0.892091 0.801072 0.455714 Fe\n0.413772 0.787660 0.873604 Fe\n0.147656 0.331132 0.756003 Fe\n0.350180 0.831752 0.448661 Fe\n0.445995 0.033020 0.656589 Fe\n0.244425 0.689532 0.504649 O\n0.060854 0.976335 0.042906 O\n0.509782 0.918692 0.212055 O\n0.283222 0.024774 0.538364 O\n0.500939 0.370097 0.844680 O\n0.738411 0.735744 0.352588 O\n0.617463 0.044956 0.723953 O\n0.842731 0.220315 0.137444 O\n0.568343 0.472649 0.487049 O\n0.690554 0.339336 0.677209 O\n0.471840 0.216547 0.570477 O\n0.294218 0.128794 0.152628 O\n0.512326 0.843304 0.545539 O\n0.262852 0.847982 0.283910 O\n0.107407 0.251606 0.566625 O\n0.999137 0.792429 0.289395 O\n0.088230 0.111607 0.292630 O\n0.824350 0.091806 0.885430 O\n0.576636 0.870800 0.901979 O\n0.225388 0.393184 0.917563 O\n0.053451 0.314171 0.089542 O\n0.070582 0.817908 0.737402 O\n0.082520 0.147546 0.809176 O\n0.782655 0.768546 0.608984 O\n0.041425 0.691263 0.974999 O\n0.781100 0.694580 0.848819 O\n0.465595 0.653766 0.323720 O\n0.319038 0.357452 0.368555 O\n0.331400 0.947352 0.775384 O\n0.867048 0.299382 0.435461 O\n0.252954 0.570177 0.143061 O\n0.995108 0.966433 0.531462 O\n0.541028 0.637968 0.740375 O\n0.985712 0.632056 0.529225 O\n0.725544 0.446094 0.249058 O\n0.270474 0.667360 0.826157 O\n0.293900 0.421931 0.651992 O\n0.296902 0.854839 0.035522 O\n0.049284 0.443030 0.330292 O\n0.488092 0.634318 0.006405 O\n0.773564 0.028102 0.403132 O\n0.584227 0.221473 0.290168 O\n0.603146 0.139619 0.029669 O\n0.478197 0.372897 0.130524 O\n0.033665 0.497821 0.720139 O\n0.923751 0.547381 0.124024 O\n0.716988 0.392319 0.965314 O\n0.782311 0.884000 0.120654 O\n",
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{
"id": "mp-1099861",
"created_at": "2022-09-04T14:40:39.013432Z",
"structure_string": "La28 Sm4 Mn20 Fe12 O80\n1.0\n0.004062 -0.005156 11.175197\n11.867099 0.002105 0.002710\n-5.933492 15.874928 -5.596476\nLa Sm Mn Fe O\n28 4 20 12 80\ndirect\n0.299731 0.065928 0.110601 La\n0.305918 0.063641 0.609007 La\n0.299164 0.566091 0.610601 La\n0.799290 0.065043 0.610559 La\n0.801111 0.567981 0.109413 La\n0.802784 0.564868 0.609444 La\n0.191243 0.435381 0.390105 La\n0.190444 0.434647 0.891683 La\n0.191734 0.933229 0.387297 La\n0.193510 0.935443 0.890732 La\n0.695450 0.435282 0.389367 La\n0.686124 0.933857 0.389894 La\n0.692610 0.933056 0.890030 La\n0.047200 0.294309 0.110605 La\n0.052383 0.294361 0.611211 La\n0.052331 0.794292 0.610125 La\n0.554477 0.292658 0.109934 La\n0.553943 0.296114 0.612001 La\n0.547422 0.794787 0.111123 La\n0.550262 0.791149 0.608400 La\n0.443313 0.209423 0.389574 La\n0.446749 0.206592 0.890111 La\n0.437224 0.704650 0.387386 La\n0.443505 0.704250 0.890357 La\n0.939787 0.203809 0.388146 La\n0.935838 0.206687 0.889991 La\n0.940630 0.704980 0.389437 La\n0.943363 0.705035 0.890590 La\n0.295608 0.567124 0.108184 Sm\n0.799372 0.064972 0.107965 Sm\n0.689796 0.434728 0.892355 Sm\n0.049484 0.793211 0.108802 Sm\n0.003658 0.998612 0.499732 Mn\n0.254603 0.251859 0.001310 Mn\n0.254917 0.249864 0.499546 Mn\n0.753812 0.250248 0.500261 Mn\n0.105493 0.095981 0.247961 Mn\n0.109799 0.098702 0.750989 Mn\n0.108480 0.598005 0.247911 Mn\n0.109369 0.597094 0.750918 Mn\n0.610332 0.096400 0.248744 Mn\n0.609669 0.097120 0.750445 Mn\n0.604689 0.597646 0.248163 Mn\n0.609864 0.596602 0.751037 Mn\n0.357717 0.403986 0.248278 Mn\n0.361279 0.401996 0.750626 Mn\n0.355218 0.901919 0.247869 Mn\n0.360252 0.902366 0.750920 Mn\n0.858890 0.401822 0.248909 Mn\n0.857461 0.403218 0.752035 Mn\n0.858716 0.902356 0.247891 Mn\n0.858591 0.901629 0.750267 Mn\n0.005272 0.999615 0.001161 Fe\n0.003919 0.502422 0.001525 Fe\n0.005104 0.499660 0.499973 Fe\n0.506989 0.998998 0.000834 Fe\n0.503369 0.999488 0.499185 Fe\n0.504962 0.500525 0.000808 Fe\n0.504725 0.502032 0.500262 Fe\n0.255034 0.750444 0.001185 Fe\n0.254683 0.749584 0.500071 Fe\n0.754846 0.249810 0.000583 Fe\n0.756118 0.750608 0.001130 Fe\n0.752853 0.749325 0.499281 Fe\n0.113426 0.116617 0.475166 O\n0.112170 0.117176 0.977499 O\n0.114031 0.616593 0.477897 O\n0.115437 0.619133 0.981928 O\n0.611462 0.119274 0.478467 O\n0.617778 0.115938 0.979671 O\n0.614596 0.618050 0.477707 O\n0.615131 0.613783 0.974807 O\n0.137324 0.387156 0.026159 O\n0.136154 0.382824 0.522370 O\n0.137533 0.880750 0.025654 O\n0.139492 0.880615 0.522801 O\n0.634864 0.380851 0.019232 O\n0.637618 0.384129 0.522940 O\n0.641815 0.883512 0.024967 O\n0.635920 0.885052 0.521617 O\n0.365344 0.107731 0.476590 O\n0.367566 0.109819 0.977135 O\n0.362566 0.612092 0.476430 O\n0.364852 0.610708 0.979561 O\n0.861635 0.106943 0.476187 O\n0.864321 0.110393 0.980164 O\n0.865287 0.609050 0.477462 O\n0.861828 0.609781 0.975044 O\n0.388284 0.397410 0.027992 O\n0.388667 0.394068 0.522446 O\n0.387993 0.889940 0.021675 O\n0.387276 0.888558 0.521487 O\n0.882343 0.390257 0.018556 O\n0.889882 0.389396 0.522440 O\n0.891243 0.893842 0.028677 O\n0.885560 0.885814 0.522398 O\n0.099213 0.120083 0.139825 O\n0.099016 0.116923 0.639641 O\n0.101142 0.620324 0.138900 O\n0.095939 0.616971 0.640191 O\n0.606369 0.115555 0.139553 O\n0.596239 0.117463 0.639682 O\n0.602545 0.619095 0.139713 O\n0.597865 0.615348 0.639872 O\n0.458649 0.387700 0.360565 O\n0.465902 0.383575 0.860431 O\n0.452710 0.882573 0.359083 O\n0.459078 0.881257 0.861146 O\n0.955436 0.382298 0.360141 O\n0.959914 0.383391 0.861726 O\n0.959808 0.880764 0.358310 O\n0.956740 0.883154 0.861722 O\n0.352582 0.269725 0.140869 O\n0.350870 0.272152 0.639491 O\n0.348916 0.769905 0.139480 O\n0.346265 0.772122 0.639814 O\n0.845007 0.270034 0.138460 O\n0.847383 0.272835 0.641104 O\n0.857830 0.771347 0.139769 O\n0.845687 0.772195 0.639169 O\n0.208748 0.226460 0.358692 O\n0.212607 0.229619 0.860950 O\n0.207334 0.727347 0.359441 O\n0.206122 0.727374 0.862058 O\n0.707820 0.228072 0.359457 O\n0.705365 0.229366 0.861113 O\n0.704183 0.726646 0.359896 O\n0.708272 0.728458 0.861104 O\n0.419610 0.071559 0.250152 O\n0.419539 0.071509 0.750168 O\n0.410979 0.572856 0.243961 O\n0.418129 0.572076 0.750270 O\n0.912648 0.072432 0.244953 O\n0.918194 0.072451 0.750870 O\n0.918826 0.570836 0.248980 O\n0.918321 0.570928 0.750354 O\n0.167300 0.428422 0.249796 O\n0.170485 0.427873 0.750939 O\n0.162343 0.923937 0.244046 O\n0.169327 0.928740 0.751022 O\n0.668464 0.429329 0.249421 O\n0.668106 0.427616 0.755741 O\n0.668664 0.927206 0.250454 O\n0.667635 0.927329 0.749539 O\n",
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{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
"structure_string": "Sr24 Ca8 Mn12 Fe20 O80\n1.0\n0.020252 -0.014809 11.147744\n11.306333 0.009063 0.021139\n-5.650961 15.792247 -5.604977\nSr Ca Mn Fe O\n24 8 12 20 80\ndirect\n0.307736 0.059009 0.608323 Sr\n0.307941 0.559191 0.608926 Sr\n0.807958 0.059736 0.609147 Sr\n0.808615 0.558697 0.610014 Sr\n0.195660 0.435362 0.389156 Sr\n0.199748 0.441794 0.893365 Sr\n0.197494 0.937888 0.389006 Sr\n0.697386 0.438158 0.389704 Sr\n0.700571 0.442144 0.893427 Sr\n0.697630 0.939301 0.389217 Sr\n0.700536 0.940906 0.893641 Sr\n0.056559 0.293998 0.109766 Sr\n0.057982 0.299444 0.608603 Sr\n0.058527 0.800942 0.609939 Sr\n0.557506 0.299499 0.608179 Sr\n0.557024 0.800176 0.110211 Sr\n0.557915 0.800298 0.608428 Sr\n0.445727 0.198798 0.387773 Sr\n0.450035 0.202226 0.893514 Sr\n0.443976 0.699126 0.386855 Sr\n0.449432 0.702017 0.893607 Sr\n0.946162 0.197726 0.386062 Sr\n0.950001 0.201399 0.893222 Sr\n0.945578 0.701549 0.388173 Sr\n0.301775 0.063200 0.104115 Ca\n0.300390 0.563978 0.105476 Ca\n0.804549 0.061643 0.105774 Ca\n0.800605 0.566722 0.104566 Ca\n0.202837 0.939577 0.898101 Ca\n0.056596 0.788675 0.103941 Ca\n0.553795 0.288323 0.103979 Ca\n0.953596 0.709131 0.897865 Ca\n0.113845 0.095160 0.753746 Mn\n0.110713 0.602322 0.753527 Mn\n0.606889 0.095473 0.246784 Mn\n0.613345 0.096570 0.752028 Mn\n0.615979 0.598274 0.751794 Mn\n0.359038 0.401286 0.246298 Mn\n0.363367 0.405402 0.752177 Mn\n0.352202 0.904273 0.244715 Mn\n0.360165 0.905071 0.753327 Mn\n0.864183 0.408711 0.753588 Mn\n0.861045 0.899468 0.246843 Mn\n0.866316 0.900038 0.752215 Mn\n0.007597 0.000171 0.003104 Fe\n0.003282 0.000141 0.499267 Fe\n0.005509 0.502576 0.002922 Fe\n0.003007 0.500162 0.500072 Fe\n0.505239 0.001771 0.002988 Fe\n0.502742 0.000254 0.499224 Fe\n0.507614 0.502841 0.006359 Fe\n0.503121 0.500785 0.499375 Fe\n0.256149 0.251907 0.003123 Fe\n0.253803 0.249936 0.500200 Fe\n0.254317 0.752155 0.002296 Fe\n0.252653 0.749935 0.499976 Fe\n0.756705 0.252602 0.005374 Fe\n0.752841 0.249721 0.499262 Fe\n0.757630 0.752565 0.003415 Fe\n0.753821 0.750053 0.500175 Fe\n0.106772 0.082577 0.243963 Fe\n0.103984 0.588340 0.245708 Fe\n0.604719 0.584315 0.244468 Fe\n0.850965 0.407006 0.244284 Fe\n0.124446 0.123655 0.493346 O\n0.127789 0.117610 0.990366 O\n0.122852 0.621902 0.492051 O\n0.121399 0.625538 0.991355 O\n0.624839 0.123863 0.495117 O\n0.626910 0.126616 0.998400 O\n0.624318 0.623507 0.492723 O\n0.627391 0.622264 0.994256 O\n0.136576 0.383347 0.012806 O\n0.129436 0.375860 0.503841 O\n0.134177 0.878952 0.011538 O\n0.129286 0.875730 0.503537 O\n0.636587 0.381085 0.017058 O\n0.629605 0.377060 0.504203 O\n0.636186 0.881279 0.010567 O\n0.628405 0.875317 0.502264 O\n0.374051 0.121435 0.493458 O\n0.375097 0.120895 0.994829 O\n0.373464 0.621836 0.493163 O\n0.374940 0.620866 0.997314 O\n0.875111 0.121900 0.494989 O\n0.876227 0.119517 0.995334 O\n0.873409 0.620007 0.491282 O\n0.879503 0.624618 0.995669 O\n0.387805 0.384158 0.016525 O\n0.379827 0.378294 0.504142 O\n0.379443 0.885288 0.009740 O\n0.379816 0.877825 0.504294 O\n0.882360 0.387240 0.014606 O\n0.878965 0.377385 0.502559 O\n0.887979 0.882561 0.013897 O\n0.880046 0.878258 0.504698 O\n0.096709 0.095156 0.138737 O\n0.078752 0.080404 0.637777 O\n0.091320 0.603593 0.140280 O\n0.070564 0.583227 0.635965 O\n0.580078 0.091562 0.135599 O\n0.575255 0.082766 0.636265 O\n0.592989 0.600882 0.140276 O\n0.575604 0.584549 0.635796 O\n0.438502 0.419435 0.361565 O\n0.441010 0.415169 0.867340 O\n0.433469 0.921344 0.360337 O\n0.444391 0.916815 0.867365 O\n0.935498 0.407348 0.355519 O\n0.939994 0.412466 0.867150 O\n0.939292 0.919516 0.363089 O\n0.944894 0.906604 0.866543 O\n0.327143 0.288707 0.136018 O\n0.325266 0.303078 0.636299 O\n0.324847 0.790859 0.135375 O\n0.320830 0.803501 0.636862 O\n0.835233 0.281087 0.141101 O\n0.829044 0.308133 0.637631 O\n0.828662 0.789531 0.135496 O\n0.825609 0.801323 0.635254 O\n0.190330 0.195050 0.355578 O\n0.192125 0.205346 0.866899 O\n0.185382 0.700922 0.356632 O\n0.193532 0.709191 0.867102 O\n0.682598 0.195115 0.362379 O\n0.690165 0.201026 0.867571 O\n0.688221 0.697764 0.355207 O\n0.697263 0.700876 0.866594 O\n0.430211 0.058750 0.238986 O\n0.440987 0.061351 0.751418 O\n0.430282 0.556457 0.238939 O\n0.444701 0.564087 0.752264 O\n0.934218 0.056552 0.239041 O\n0.942291 0.062098 0.752123 O\n0.924994 0.559026 0.238521 O\n0.940996 0.575475 0.760205 O\n0.181894 0.436352 0.248149 O\n0.191690 0.443118 0.752022 O\n0.174244 0.922251 0.240542 O\n0.190400 0.933603 0.760008 O\n0.673315 0.424469 0.240081 O\n0.691511 0.436392 0.750928 O\n0.690801 0.940852 0.248555 O\n0.695243 0.938660 0.752022 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.572226918492503,
"density_atomic": 0.07235879400890467,
"volume": 1990.0829190475308,
"volume_molar": 8.32261073789994,
"formula_full": "Sr24 Ca8 Mn12 Fe20 O80",
"formula_reduced": "Sr6Ca2Mn3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1080.14116868,
"energy_per_atom": -7.500980338055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.04516868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.6916823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 1
},
{
"id": "mp-1099661",
"created_at": "2022-09-04T14:46:57.477948Z",
"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.680277331020561,
"density_atomic": 0.0715844567872741,
"volume": 2011.6098726280977,
"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
"energy_per_atom": -7.4882648881249985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.21414389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.5949602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
"id": "mp-1076516",
"created_at": "2022-09-04T14:41:14.966618Z",
"structure_string": "Sr20 Ca12 Fe28 Co4 O80\n1.0\n0.000044 -0.015033 11.026063\n11.412065 0.007300 -0.000353\n-5.696114 15.461739 -5.533909\nSr Ca Fe Co O\n20 12 28 4 80\ndirect\n0.306498 0.063958 0.609147 Sr\n0.305126 0.562721 0.610043 Sr\n0.806499 0.065965 0.610806 Sr\n0.808846 0.563223 0.612127 Sr\n0.192958 0.434303 0.384959 Sr\n0.195552 0.440084 0.895446 Sr\n0.693230 0.434326 0.385416 Sr\n0.693346 0.933020 0.385877 Sr\n0.702746 0.936203 0.896328 Sr\n0.057472 0.296523 0.611324 Sr\n0.056746 0.797828 0.611376 Sr\n0.557090 0.297354 0.611443 Sr\n0.557704 0.796618 0.611181 Sr\n0.442866 0.202977 0.385223 Sr\n0.450832 0.205764 0.894639 Sr\n0.442960 0.701533 0.384992 Sr\n0.452011 0.709300 0.895215 Sr\n0.943179 0.202299 0.384923 Sr\n0.948223 0.208192 0.895309 Sr\n0.943708 0.702064 0.384717 Sr\n0.299593 0.064275 0.103661 Ca\n0.293011 0.567669 0.103640 Ca\n0.802595 0.063012 0.103762 Ca\n0.806115 0.569373 0.102547 Ca\n0.194138 0.929739 0.389392 Ca\n0.199360 0.938139 0.900181 Ca\n0.707133 0.437811 0.899837 Ca\n0.050916 0.284324 0.104712 Ca\n0.046286 0.787999 0.104761 Ca\n0.548921 0.281883 0.104878 Ca\n0.554700 0.789367 0.104370 Ca\n0.945859 0.716440 0.901008 Ca\n0.001941 0.998100 0.495567 Fe\n0.001246 0.499261 0.497484 Fe\n0.501093 0.998587 0.496361 Fe\n0.510120 0.502941 0.006075 Fe\n0.503344 0.499938 0.499449 Fe\n0.255741 0.252218 0.005078 Fe\n0.251130 0.247205 0.495742 Fe\n0.255121 0.754782 0.004865 Fe\n0.252912 0.749607 0.499444 Fe\n0.761080 0.253909 0.007692 Fe\n0.751075 0.248508 0.496029 Fe\n0.752478 0.748676 0.498284 Fe\n0.102143 0.082876 0.242944 Fe\n0.111906 0.090360 0.755109 Fe\n0.100273 0.587352 0.240403 Fe\n0.108162 0.598768 0.756267 Fe\n0.602062 0.084530 0.244299 Fe\n0.609848 0.094794 0.753476 Fe\n0.601704 0.585768 0.241637 Fe\n0.612978 0.589834 0.753860 Fe\n0.351716 0.407809 0.242412 Fe\n0.361651 0.411451 0.753742 Fe\n0.349529 0.906861 0.244944 Fe\n0.357818 0.909267 0.753163 Fe\n0.851378 0.406935 0.242193 Fe\n0.859606 0.417644 0.759459 Fe\n0.855337 0.906734 0.244088 Fe\n0.864038 0.909827 0.755704 Fe\n0.009974 0.001874 0.004505 Co\n0.006840 0.503268 0.003389 Co\n0.509388 0.001211 0.005953 Co\n0.759883 0.750844 0.002817 Co\n0.122923 0.117845 0.486830 O\n0.126499 0.119209 0.991807 O\n0.121751 0.621532 0.489030 O\n0.121025 0.625898 0.991530 O\n0.622870 0.122210 0.491233 O\n0.628109 0.124184 0.996056 O\n0.622927 0.621994 0.490782 O\n0.628964 0.615786 0.990573 O\n0.136026 0.382505 0.018133 O\n0.129990 0.376353 0.505706 O\n0.137459 0.884388 0.014771 O\n0.131282 0.877001 0.503670 O\n0.638799 0.380099 0.018156 O\n0.630735 0.376740 0.506066 O\n0.637411 0.881559 0.018114 O\n0.631248 0.877326 0.507322 O\n0.368052 0.114352 0.485579 O\n0.374899 0.115045 0.991772 O\n0.371857 0.619490 0.489858 O\n0.376764 0.621406 0.994678 O\n0.874134 0.119941 0.491923 O\n0.880030 0.119850 0.994045 O\n0.872719 0.619445 0.490024 O\n0.877538 0.614535 0.987388 O\n0.387639 0.385960 0.018420 O\n0.380053 0.378246 0.505589 O\n0.389283 0.886936 0.018327 O\n0.378587 0.878696 0.503948 O\n0.887565 0.388732 0.016710 O\n0.880926 0.379225 0.506416 O\n0.895569 0.888217 0.018972 O\n0.881345 0.879458 0.506128 O\n0.091060 0.099004 0.136707 O\n0.086164 0.092690 0.642240 O\n0.084209 0.601941 0.133473 O\n0.077565 0.595616 0.641401 O\n0.599424 0.112656 0.145959 O\n0.578913 0.095204 0.639711 O\n0.596554 0.610809 0.140281 O\n0.582708 0.590595 0.639409 O\n0.437019 0.408341 0.356183 O\n0.448577 0.403098 0.863239 O\n0.441511 0.905832 0.357426 O\n0.451829 0.897959 0.858170 O\n0.935387 0.407654 0.356593 O\n0.945538 0.407584 0.868990 O\n0.941628 0.908450 0.358617 O\n0.949966 0.904008 0.867335 O\n0.339988 0.280040 0.139560 O\n0.329822 0.295640 0.639911 O\n0.335895 0.783356 0.139909 O\n0.326071 0.795535 0.638183 O\n0.848957 0.281158 0.140933 O\n0.834689 0.302624 0.646604 O\n0.851343 0.781475 0.144100 O\n0.833695 0.794885 0.642334 O\n0.186122 0.203527 0.354183 O\n0.194398 0.212024 0.864356 O\n0.185348 0.706359 0.352436 O\n0.198659 0.719587 0.864240 O\n0.686911 0.199598 0.358749 O\n0.693612 0.215745 0.863286 O\n0.686086 0.698960 0.356254 O\n0.705786 0.710537 0.858406 O\n0.422784 0.056598 0.238912 O\n0.435855 0.060654 0.751804 O\n0.423301 0.558478 0.236758 O\n0.438091 0.562619 0.752664 O\n0.925171 0.058911 0.238959 O\n0.937378 0.061262 0.753113 O\n0.924637 0.557841 0.238208 O\n0.936568 0.573209 0.763079 O\n0.174621 0.432778 0.238220 O\n0.187827 0.446761 0.754303 O\n0.174029 0.928967 0.247286 O\n0.186245 0.939013 0.761335 O\n0.673675 0.429774 0.237449 O\n0.684195 0.436549 0.760054 O\n0.676836 0.929309 0.239548 O\n0.690639 0.944599 0.753902 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.535543922091367,
"density_atomic": 0.07403363102359678,
"volume": 1945.0619672308494,
"volume_molar": 8.13433121776853,
"formula_full": "Sr20 Ca12 Fe28 Co4 O80",
"formula_reduced": "Sr5Ca3Fe7CoO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1057.44178957,
"energy_per_atom": -7.343345760902778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -932.76178957,
"band_gap": 0.3948,
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"is_magnetic": true,
"total_magnetization": 145.7025007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.758000Z",
"spacegroup": 1
},
{
"id": "mp-764875",
"created_at": "2022-09-04T14:46:22.932006Z",
"structure_string": "Fe36 P24 O96\n1.0\n10.082270 0.000000 0.000000\n0.000000 8.915780 0.000000\n0.000000 3.309130 20.794774\nFe P O\n36 24 96\ndirect\n0.906817 0.935110 0.940276 Fe\n0.395579 0.903006 0.892198 Fe\n0.214549 0.960110 0.542367 Fe\n0.614766 0.891081 0.583347 Fe\n0.582213 0.793843 0.782688 Fe\n0.113561 0.957663 0.243932 Fe\n0.704007 0.896883 0.296121 Fe\n0.082213 0.706157 0.717312 Fe\n0.114766 0.608919 0.916653 Fe\n0.714549 0.539890 0.957633 Fe\n0.279497 0.764168 0.359386 Fe\n0.878093 0.723405 0.425106 Fe\n0.895579 0.596994 0.607802 Fe\n0.378093 0.776595 0.074894 Fe\n0.779497 0.735832 0.140614 Fe\n0.406817 0.564890 0.559724 Fe\n0.386439 0.457663 0.743932 Fe\n0.795993 0.396883 0.796121 Fe\n0.204007 0.603117 0.203879 Fe\n0.613561 0.542337 0.256068 Fe\n0.593183 0.435110 0.440276 Fe\n0.220503 0.264168 0.859386 Fe\n0.621907 0.223405 0.925106 Fe\n0.104421 0.403006 0.392198 Fe\n0.121907 0.276595 0.574894 Fe\n0.720503 0.235832 0.640614 Fe\n0.285451 0.460110 0.042367 Fe\n0.885234 0.391081 0.083347 Fe\n0.917787 0.293843 0.282688 Fe\n0.295993 0.103117 0.703879 Fe\n0.886439 0.042337 0.756068 Fe\n0.417787 0.206157 0.217312 Fe\n0.385234 0.108919 0.416653 Fe\n0.785451 0.039890 0.457633 Fe\n0.604421 0.096994 0.107802 Fe\n0.093183 0.064890 0.059724 Fe\n0.130073 0.949982 0.828189 P\n0.644987 0.870567 0.999033 P\n0.924498 0.966896 0.605921 P\n0.357210 0.807783 0.669474 P\n0.857210 0.692217 0.830526 P\n0.555341 0.801236 0.439274 P\n0.431519 0.848993 0.217808 P\n0.424498 0.533104 0.894079 P\n0.144987 0.629433 0.500967 P\n0.630073 0.550018 0.671811 P\n0.931519 0.651007 0.282192 P\n0.055341 0.698764 0.060726 P\n0.944659 0.301236 0.939274 P\n0.068481 0.348993 0.717808 P\n0.369927 0.449982 0.328189 P\n0.855013 0.370567 0.499033 P\n0.575502 0.466896 0.105921 P\n0.568481 0.151007 0.782192 P\n0.444659 0.198764 0.560726 P\n0.142790 0.307783 0.169474 P\n0.642790 0.192217 0.330526 P\n0.075502 0.033104 0.394079 P\n0.355013 0.129433 0.000967 P\n0.869927 0.050018 0.171811 P\n0.533525 0.998041 0.825101 O\n0.497529 0.843722 0.982983 O\n0.074180 0.900339 0.765999 O\n0.243386 0.920681 0.646732 O\n0.443101 0.887831 0.715262 O\n0.200071 0.819597 0.874779 O\n0.815248 0.945640 0.556501 O\n0.788702 0.840059 0.794613 O\n0.739423 0.745227 0.983891 O\n0.957381 0.941129 0.429411 O\n0.608966 0.912122 0.483443 O\n0.135096 0.941042 0.344037 O\n0.937047 0.727277 0.889149 O\n0.969148 0.806607 0.638156 O\n0.429735 0.877987 0.403093 O\n0.985054 0.974498 0.139781 O\n0.469148 0.693393 0.861844 O\n0.437047 0.772723 0.610851 O\n0.294178 0.984224 0.042803 O\n0.759444 0.928831 0.191745 O\n0.319792 0.880003 0.264421 O\n0.239423 0.754773 0.516109 O\n0.668433 0.779556 0.391731 O\n0.288702 0.659941 0.705387 O\n0.315248 0.554360 0.943499 O\n0.700071 0.680403 0.625221 O\n0.943101 0.612169 0.784738 O\n0.653106 0.883402 0.072502 O\n0.743386 0.579319 0.853268 O\n0.882310 0.766178 0.325138 O\n0.574180 0.599661 0.734001 O\n0.553793 0.774288 0.256279 O\n0.020680 0.854553 0.021287 O\n0.997529 0.656278 0.517017 O\n0.520680 0.645447 0.478713 O\n0.053793 0.725712 0.243721 O\n0.382310 0.733822 0.174862 O\n0.542619 0.441129 0.929411 O\n0.891034 0.412122 0.983443 O\n0.153106 0.616598 0.427498 O\n0.364904 0.441042 0.844037 O\n0.168433 0.720444 0.108269 O\n0.033525 0.501959 0.674899 O\n0.070265 0.377987 0.903093 O\n0.514946 0.474498 0.639781 O\n0.819792 0.619997 0.235579 O\n0.205822 0.484224 0.542803 O\n0.740556 0.428831 0.691745 O\n0.259444 0.571169 0.308255 O\n0.794178 0.515776 0.457197 O\n0.180208 0.380003 0.764421 O\n0.485054 0.525502 0.360219 O\n0.929735 0.622013 0.096907 O\n0.966475 0.498041 0.325101 O\n0.831567 0.279556 0.891731 O\n0.635096 0.558958 0.155963 O\n0.846894 0.383402 0.572502 O\n0.108966 0.587878 0.016557 O\n0.457381 0.558871 0.070589 O\n0.617690 0.266178 0.825138 O\n0.946207 0.274288 0.756279 O\n0.479320 0.354553 0.521287 O\n0.002471 0.343722 0.482983 O\n0.979320 0.145447 0.978713 O\n0.446207 0.225712 0.743721 O\n0.425820 0.400339 0.265999 O\n0.117690 0.233822 0.674862 O\n0.256614 0.420681 0.146732 O\n0.346894 0.116598 0.927498 O\n0.056899 0.387831 0.215262 O\n0.299929 0.319597 0.374779 O\n0.684752 0.445640 0.056501 O\n0.711298 0.340059 0.294613 O\n0.331567 0.220444 0.608269 O\n0.760577 0.245227 0.483891 O\n0.680208 0.119997 0.735579 O\n0.240556 0.071169 0.808255 O\n0.705822 0.015776 0.957197 O\n0.562953 0.227277 0.389149 O\n0.530852 0.306607 0.138156 O\n0.014946 0.025502 0.860219 O\n0.570265 0.122013 0.596907 O\n0.030852 0.193393 0.361844 O\n0.062953 0.272723 0.110851 O\n0.864904 0.058958 0.655963 O\n0.391034 0.087878 0.516557 O\n0.042619 0.058871 0.570589 O\n0.260577 0.254773 0.016109 O\n0.211298 0.159941 0.205387 O\n0.184752 0.054360 0.443499 O\n0.799929 0.180403 0.125221 O\n0.556899 0.112169 0.284738 O\n0.756614 0.079319 0.353268 O\n0.925820 0.099661 0.234001 O\n0.502471 0.156278 0.017017 O\n0.466475 0.001959 0.174899 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.8107236547787644,
"density_atomic": 0.08345507014252708,
"volume": 1869.2692934483011,
"volume_molar": 7.216027438135523,
"formula_full": "Fe36 P24 O96",
"formula_reduced": "Fe3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1260.47948932,
"energy_per_atom": -8.079996726410258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1113.31148932,
"band_gap": 3.0130000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0033488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 14
}
]
}