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{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.012909 -8.682613 0.000000\n5.012909 8.682613 0.000000\n0.000000 0.000000 24.091618\nLi Fe P O\n24 24 24 96\ndirect\n0.021825 0.970851 0.694902 Li\n0.030508 0.581602 0.034649 Li\n0.061387 0.464389 0.193994 Li\n0.039960 0.476848 0.848795 Li\n0.403002 0.938613 0.860661 Li\n0.436888 0.960040 0.515462 Li\n0.029149 0.050973 0.028236 Li\n0.050973 0.021825 0.861569 Li\n0.551094 0.969492 0.701316 Li\n0.418398 0.448906 0.367982 Li\n0.523152 0.563112 0.182129 Li\n0.535611 0.596998 0.527327 Li\n0.464389 0.403002 0.027327 Li\n0.476848 0.436888 0.682129 Li\n0.581602 0.551094 0.867982 Li\n0.448906 0.030508 0.201316 Li\n0.949027 0.978175 0.361569 Li\n0.970851 0.949027 0.528236 Li\n0.563112 0.039960 0.015462 Li\n0.596998 0.061387 0.360661 Li\n0.960040 0.523152 0.348795 Li\n0.938613 0.535611 0.693994 Li\n0.969492 0.418398 0.534649 Li\n0.978175 0.029149 0.194902 Li\n0.105938 0.823286 0.272581 Fe\n0.081902 0.759350 0.919815 Fe\n0.124360 0.756439 0.595294 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"elements": [
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"density": 2.997876554098016,
"density_atomic": 0.08010747680532761,
"volume": 2097.1825190333175,
"volume_molar": 7.5175763863273914,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1257.31008046,
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"total_magnetization": 96.001668,
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"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
},
{
"id": "mp-653248",
"created_at": "2022-09-04T14:48:01.027812Z",
"structure_string": "Cr24 B56 Cl8 O104\n1.0\n12.298749 0.000000 0.000000\n0.000000 12.298749 0.000000\n0.000000 0.000000 12.319934\nCr B Cl O\n24 56 8 104\ndirect\n0.756560 0.997708 0.255586 Cr\n0.500000 0.000000 0.974483 Cr\n0.243827 0.004405 0.756546 Cr\n0.997708 0.243440 0.744414 Cr\n0.256560 0.502292 0.244414 Cr\n0.502292 0.743440 0.755586 Cr\n0.497708 0.256560 0.755586 Cr\n0.000000 0.500000 0.525517 Cr\n0.756173 0.995595 0.756546 Cr\n0.000000 0.000000 0.500000 Cr\n0.743827 0.495595 0.743454 Cr\n0.002292 0.756560 0.744414 Cr\n0.004405 0.756173 0.243454 Cr\n0.495595 0.256173 0.256546 Cr\n0.743440 0.497708 0.244414 Cr\n0.256173 0.504405 0.743454 Cr\n0.995595 0.243827 0.243454 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.243440 0.002292 0.255586 Cr\n0.000000 0.500000 0.025517 Cr\n0.500000 0.000000 0.474483 Cr\n0.504405 0.743827 0.256546 Cr\n0.500000 0.500000 0.000000 Cr\n0.747964 0.248301 0.248706 B\n0.651528 0.150721 0.597774 B\n0.171561 0.824682 0.921040 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"elements": [
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"B",
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"formula_full": "Cr24 B56 Cl8 O104",
"formula_reduced": "Cr3B7ClO13",
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"updated_at": "2021-11-28T01:38:26.653000Z",
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},
{
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{
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"structure_string": "Fe21 O27\n1.0\n8.584767 0.000000 0.000000\n0.091368 8.619758 0.000000\n0.160403 0.104811 8.775659\nFe O\n21 27\ndirect\n0.512573 0.489923 0.968914 Fe\n0.634290 0.177301 0.085026 Fe\n0.328383 0.917632 0.128004 Fe\n0.087788 0.629463 0.143770 Fe\n0.755557 0.756636 0.257723 Fe\n0.269429 0.264268 0.269962 Fe\n0.904858 0.129752 0.356993 Fe\n0.629815 0.403273 0.362938 Fe\n0.356354 0.627239 0.411751 Fe\n0.491004 0.965435 0.471087 Fe\n0.963889 0.518090 0.469996 Fe\n0.877674 0.871878 0.600468 Fe\n0.144627 0.085115 0.629813 Fe\n0.627747 0.619233 0.630981 Fe\n0.403521 0.331612 0.642320 Fe\n0.773852 0.238172 0.737728 Fe\n0.245881 0.734633 0.777377 Fe\n0.590918 0.881602 0.841331 Fe\n0.874065 0.593979 0.875671 Fe\n0.138459 0.360924 0.913845 Fe\n0.004377 0.033943 0.008447 Fe\n0.157796 0.390888 0.129725 O\n0.858426 0.670310 0.081380 O\n0.119818 0.867549 0.112538 O\n0.407964 0.118918 0.166240 O\n0.594318 0.394147 0.149212 O\n0.850433 0.121585 0.144025 O\n0.142003 0.610557 0.370202 O\n0.410010 0.822291 0.308550 O\n0.620123 0.621339 0.400823 O\n0.843590 0.347218 0.384992 O\n0.127381 0.145511 0.395021 O\n0.396374 0.391645 0.404415 O\n0.792265 0.933040 0.386668 O\n0.384113 0.630242 0.631451 O\n0.903739 0.111892 0.608933 O\n0.638573 0.383840 0.625206 O\n0.367859 0.108203 0.598860 O\n0.113399 0.866118 0.661591 O\n0.865583 0.637978 0.641887 O\n0.621776 0.857595 0.629684 O\n0.354901 0.385220 0.855021 O\n0.122282 0.147949 0.845620 O\n0.895399 0.372437 0.859901 O\n0.642911 0.650724 0.860233 O\n0.387105 0.839088 0.920601 O\n0.671894 0.082952 0.870974 O\n0.107006 0.598562 0.884206 O\n",
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{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 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O\n0.445925 0.315341 0.434746 O\n",
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"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
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"energy": -1254.87751416,
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"updated_at": "2021-11-28T01:34:27.790000Z",
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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-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-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
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"elements": [
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"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
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"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-582606",
"created_at": "2022-09-04T14:39:41.291797Z",
"structure_string": "Eu16 Al8 O36\n1.0\n10.869143 0.000000 0.000000\n0.000000 7.722970 0.000000\n0.000000 3.708369 10.719934\nEu Al O\n16 8 36\ndirect\n0.589789 0.975394 0.305722 Eu\n0.089789 0.024606 0.194278 Eu\n0.410211 0.024606 0.694278 Eu\n0.910211 0.975394 0.805722 Eu\n0.601690 0.474907 0.288306 Eu\n0.101690 0.525093 0.211694 Eu\n0.398310 0.525093 0.711694 Eu\n0.898310 0.474907 0.788306 Eu\n0.872653 0.665348 0.431391 Eu\n0.372653 0.334652 0.068609 Eu\n0.127347 0.334652 0.568609 Eu\n0.627347 0.665348 0.931391 Eu\n0.874519 0.161548 0.418384 Eu\n0.374519 0.838452 0.081616 Eu\n0.125481 0.838452 0.581616 Eu\n0.625481 0.161548 0.918384 Eu\n0.813586 0.776882 0.129900 Al\n0.313586 0.223118 0.370100 Al\n0.186414 0.223118 0.870100 Al\n0.686414 0.776882 0.629900 Al\n0.815127 0.349225 0.118590 Al\n0.315127 0.650775 0.381410 Al\n0.184873 0.650775 0.881410 Al\n0.684873 0.349225 0.618590 Al\n0.507056 0.429033 0.898674 O\n0.007056 0.570967 0.601326 O\n0.492944 0.570967 0.101326 O\n0.992944 0.429033 0.398674 O\n0.497261 0.926160 0.896419 O\n0.997261 0.073840 0.603581 O\n0.502739 0.073840 0.103581 O\n0.002739 0.926160 0.396419 O\n0.531702 0.299454 0.669720 O\n0.031702 0.700546 0.830280 O\n0.468298 0.700546 0.330280 O\n0.968298 0.299454 0.169720 O\n0.729390 0.361277 0.465929 O\n0.229390 0.638723 0.034071 O\n0.530755 0.783176 0.667324 O\n0.270610 0.638723 0.534071 O\n0.738494 0.566152 0.617613 O\n0.238494 0.433848 0.882387 O\n0.261506 0.433848 0.382387 O\n0.761506 0.566152 0.117613 O\n0.732833 0.922130 0.481207 O\n0.232833 0.077870 0.018793 O\n0.267167 0.077870 0.518793 O\n0.767167 0.922130 0.981207 O\n0.774377 0.215872 0.747707 O\n0.274377 0.784128 0.752293 O\n0.225623 0.784128 0.252293 O\n0.725623 0.215872 0.247707 O\n0.770666 0.769622 0.766369 O\n0.270666 0.230378 0.733631 O\n0.229334 0.230378 0.233631 O\n0.729334 0.769622 0.266369 O\n0.969245 0.783176 0.167324 O\n0.469245 0.216824 0.332676 O\n0.030755 0.216824 0.832676 O\n0.770610 0.361277 0.965929 O\n",
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{
"id": "mp-1201036",
"created_at": "2022-09-04T14:44:05.263436Z",
"structure_string": "Mn8 Fe8 N8 F48\n1.0\n7.639569 0.000000 0.000000\n0.000000 10.356063 0.000000\n0.000000 0.000000 12.607653\nMn Fe N F\n8 8 8 48\ndirect\n0.248419 0.314126 0.096312 Mn\n0.751581 0.685874 0.096312 Mn\n0.748419 0.685874 0.596312 Mn\n0.251581 0.314126 0.596312 Mn\n0.749282 0.185611 0.880896 Mn\n0.250718 0.814389 0.880896 Mn\n0.249282 0.814389 0.380896 Mn\n0.750718 0.185611 0.380896 Mn\n0.251232 0.676911 0.098505 Fe\n0.748768 0.323089 0.098505 Fe\n0.751232 0.323089 0.598505 Fe\n0.248768 0.676911 0.598505 Fe\n0.249894 0.176627 0.878823 Fe\n0.750106 0.823373 0.878823 Fe\n0.749894 0.823373 0.378823 Fe\n0.250106 0.176627 0.378823 Fe\n0.500000 0.500000 0.838707 N\n0.000000 0.500000 0.338707 N\n0.500000 0.500000 0.310055 N\n0.000000 0.500000 0.810055 N\n0.500000 0.000000 0.629890 N\n0.000000 0.000000 0.129890 N\n0.500000 0.000000 0.171431 N\n0.000000 0.000000 0.671431 N\n0.281349 0.497135 0.637924 F\n0.718651 0.502865 0.637924 F\n0.781349 0.502865 0.137924 F\n0.218651 0.497135 0.137924 F\n0.223128 0.643422 0.945501 F\n0.776872 0.356578 0.945501 F\n0.723128 0.356578 0.445501 F\n0.276872 0.643422 0.445501 F\n0.280614 0.143258 0.031521 F\n0.719386 0.856742 0.031521 F\n0.780614 0.856742 0.531521 F\n0.219386 0.143258 0.531521 F\n0.216126 0.251792 0.738508 F\n0.783874 0.748208 0.738508 F\n0.716126 0.748208 0.238508 F\n0.283874 0.251792 0.238508 F\n0.000432 0.290791 0.113636 F\n0.999568 0.709209 0.113636 F\n0.500432 0.709209 0.613636 F\n0.499568 0.290791 0.613636 F\n0.501457 0.207850 0.862508 F\n0.498543 0.792150 0.862508 F\n0.001457 0.792150 0.362508 F\n0.998543 0.207850 0.362508 F\n0.280051 0.996932 0.838175 F\n0.719949 0.003068 0.838175 F\n0.780051 0.003068 0.338175 F\n0.219949 0.996932 0.338175 F\n0.221223 0.349773 0.948729 F\n0.778777 0.650227 0.948729 F\n0.721223 0.650227 0.448729 F\n0.278777 0.349773 0.448729 F\n0.720319 0.149815 0.028429 F\n0.279681 0.850185 0.028429 F\n0.220319 0.850185 0.528429 F\n0.779681 0.149815 0.528429 F\n0.785941 0.248430 0.738847 F\n0.214059 0.751570 0.738847 F\n0.285941 0.751570 0.238847 F\n0.714059 0.248430 0.238847 F\n0.496241 0.348027 0.086800 F\n0.503759 0.651973 0.086800 F\n0.996241 0.651973 0.586800 F\n0.003759 0.348027 0.586800 F\n0.997294 0.152419 0.891543 F\n0.002706 0.847581 0.891543 F\n0.497294 0.847581 0.391543 F\n0.502706 0.152419 0.391543 F\n",
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"updated_at": "2021-11-28T01:36:32.216000Z",
"spacegroup": 30
},
{
"id": "mp-1247585",
"created_at": "2022-09-04T14:46:11.961473Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.847793451568883,
"density_atomic": 0.07783475231077953,
"volume": 1850.073337742954,
"volume_molar": 7.737084761257701,
"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1099.29001271,
"energy_per_atom": -7.633958421597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.29801271,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.701638583225598,
"density_atomic": 0.07835400965454523,
"volume": 1837.8127760772065,
"volume_molar": 7.6858105750439565,
"formula_full": "Ca32 Mn24 Al8 O80",
"formula_reduced": "Ca4Mn3AlO10",
"formula_anonymous": "AB3C4D10",
"energy": -1101.03952443,
"energy_per_atom": -7.646107808541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.04752443,
"band_gap": 0.1493999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.696000Z",
"spacegroup": 1
}
]
}