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{
"id": "mp-560731",
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"formula_full": "Ba8 Ti36 O80",
"formula_reduced": "Ba2Ti9O20",
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"updated_at": "2021-11-28T01:36:16.240000Z",
"spacegroup": 2
},
{
"id": "mp-680063",
"created_at": "2022-09-04T14:41:34.188620Z",
"structure_string": "K12 La8 N36 O108\n1.0\n13.733327 0.000000 0.000000\n0.000000 13.733327 0.000000\n0.000000 0.000000 13.733327\nK La N O\n12 8 36 108\ndirect\n0.313224 0.436776 0.875000 K\n0.436776 0.875000 0.313224 K\n0.936776 0.625000 0.686776 K\n0.375000 0.186776 0.563224 K\n0.686776 0.936776 0.625000 K\n0.563224 0.375000 0.186776 K\n0.125000 0.813224 0.063224 K\n0.063224 0.125000 0.813224 K\n0.875000 0.313224 0.436776 K\n0.625000 0.686776 0.936776 K\n0.813224 0.063224 0.125000 K\n0.186776 0.563224 0.375000 K\n0.798202 0.701798 0.298202 La\n0.451798 0.048202 0.951798 La\n0.298202 0.798202 0.701798 La\n0.201798 0.201798 0.201798 La\n0.951798 0.451798 0.048202 La\n0.548202 0.548202 0.548202 La\n0.701798 0.298202 0.798202 La\n0.048202 0.951798 0.451798 La\n0.762254 0.625000 0.512254 N\n0.898878 0.088916 0.360322 N\n0.661084 0.851122 0.389678 N\n0.601122 0.911084 0.860322 N\n0.148878 0.889678 0.838916 N\n0.101122 0.588916 0.139678 N\n0.860322 0.601122 0.911084 N\n0.625000 0.512254 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"formula_full": "K12 La8 N36 O108",
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"updated_at": "2021-11-28T01:35:20.328000Z",
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{
"id": "mp-1247683",
"created_at": "2022-09-04T14:44:30.813790Z",
"structure_string": "Ca32 Mn24 Al8 O84\n1.0\n10.904620 -0.010524 -0.062988\n-0.012730 15.308681 0.023206\n-0.061323 0.017870 10.818525\nCa Mn Al O\n32 24 8 84\ndirect\n0.015494 0.134311 0.488310 Ca\n0.013002 0.121356 0.996779 Ca\n0.008992 0.618988 0.512715 Ca\n0.021378 0.618294 0.996919 Ca\n0.525029 0.131196 0.508543 Ca\n0.519125 0.123116 0.975557 Ca\n0.530145 0.623647 0.494617 Ca\n0.539333 0.627595 0.005085 Ca\n0.491256 0.359816 0.007744 Ca\n0.483254 0.382619 0.512512 Ca\n0.501240 0.871116 0.978282 Ca\n0.488739 0.873017 0.496143 Ca\n0.973141 0.385150 0.008097 Ca\n0.990834 0.392300 0.499764 Ca\n0.976151 0.878848 0.001347 Ca\n0.976575 0.868827 0.524586 Ca\n0.224944 0.381409 0.263071 Ca\n0.241785 0.383252 0.746103 Ca\n0.245239 0.889639 0.249485 Ca\n0.234481 0.885743 0.759901 Ca\n0.727618 0.392151 0.255456 Ca\n0.721765 0.382899 0.749702 Ca\n0.738205 0.864798 0.242240 Ca\n0.725452 0.872622 0.748307 Ca\n0.247348 0.127474 0.245379 Ca\n0.282256 0.123953 0.742562 Ca\n0.267277 0.615721 0.267577 Ca\n0.239975 0.622103 0.733149 Ca\n0.730393 0.122782 0.242853 Ca\n0.735139 0.113500 0.750699 Ca\n0.779561 0.626057 0.258690 Ca\n0.782239 0.627039 0.762545 Ca\n0.006721 0.989375 0.252380 Mn\n0.992765 0.996781 0.759242 Mn\n0.997652 0.501312 0.251441 Mn\n0.006260 0.500141 0.757312 Mn\n0.496262 0.500944 0.246829 Mn\n0.502844 0.504297 0.742719 Mn\n0.254427 0.003539 0.001987 Mn\n0.250282 0.500382 0.500855 Mn\n0.746604 0.997170 0.998137 Mn\n0.732776 0.997705 0.511751 Mn\n0.748981 0.499909 0.002699 Mn\n0.754363 0.499006 0.500818 Mn\n0.267153 0.736909 0.995979 Mn\n0.243277 0.759204 0.480657 Mn\n0.768399 0.241199 0.984593 Mn\n0.761735 0.247953 0.490679 Mn\n0.758684 0.748909 0.004420 Mn\n0.757477 0.748143 0.506685 Mn\n0.994155 0.258898 0.750424 Mn\n0.005177 0.749308 0.259989 Mn\n0.008041 0.751737 0.760858 Mn\n0.504029 0.251366 0.745575 Mn\n0.507987 0.746266 0.258713 Mn\n0.505504 0.744699 0.752220 Mn\n0.506808 0.982384 0.227517 Al\n0.483441 0.993618 0.741982 Al\n0.221387 0.002934 0.518926 Al\n0.235451 0.493047 0.020779 Al\n0.246842 0.253425 0.951471 Al\n0.275096 0.241769 0.482845 Al\n0.980687 0.259253 0.260423 Al\n0.506890 0.261805 0.276030 Al\n0.131074 0.780528 0.619745 O\n0.531158 0.231984 0.124528 O\n0.620743 0.274883 0.616056 O\n0.605730 0.768099 0.108880 O\n0.602044 0.768614 0.605625 O\n0.384678 0.215825 0.362389 O\n0.390425 0.228322 0.884291 O\n0.406318 0.734004 0.404604 O\n0.414012 0.726364 0.906584 O\n0.878326 0.198979 0.354121 O\n0.893990 0.193399 0.848324 O\n0.906405 0.731842 0.414012 O\n0.907673 0.730381 0.906275 O\n0.122790 0.227661 0.329098 O\n0.151411 0.234851 0.815791 O\n0.176284 0.748604 0.292241 O\n0.149242 0.730151 0.864472 O\n0.639495 0.233526 0.361925 O\n0.641180 0.234329 0.858561 O\n0.661633 0.732043 0.360017 O\n0.657344 0.736300 0.860171 O\n0.372989 0.263245 0.623446 O\n0.918654 0.244630 0.106619 O\n0.914530 0.255438 0.594500 O\n0.871452 0.773866 0.145135 O\n0.860890 0.773815 0.654846 O\n0.358766 0.474360 0.134837 O\n0.358952 0.480841 0.642739 O\n0.364256 0.017711 0.163881 O\n0.343233 0.998450 0.637213 O\n0.853494 0.482055 0.147709 O\n0.862063 0.479992 0.645367 O\n0.852302 0.995855 0.172591 O\n0.848678 0.986361 0.655819 O\n0.133131 0.026308 0.364897 O\n0.144724 0.027535 0.857142 O\n0.142508 0.507339 0.354707 O\n0.174195 0.513665 0.865274 O\n0.587684 0.032523 0.351733 O\n0.637578 0.999884 0.856881 O\n0.644862 0.520745 0.347817 O\n0.637843 0.525820 0.857908 O\n0.390882 0.012100 0.890612 O\n0.394312 0.515827 0.393341 O\n0.896165 0.011683 0.908746 O\n0.898287 0.522348 0.393417 O\n0.896553 0.515509 0.900565 O\n0.100823 0.476813 0.112930 O\n0.114673 0.487422 0.613519 O\n0.111248 0.994516 0.107191 O\n0.083142 0.995291 0.607031 O\n0.602005 0.476794 0.102740 O\n0.615514 0.480682 0.600322 O\n0.608511 0.978403 0.102911 O\n0.588669 0.978400 0.612789 O\n0.993354 0.374328 0.281470 O\n0.015509 0.378466 0.788916 O\n0.013274 0.873275 0.303516 O\n0.021996 0.871306 0.798041 O\n0.500195 0.376555 0.289772 O\n0.498451 0.379852 0.792915 O\n0.480204 0.872356 0.272746 O\n0.463771 0.868251 0.762719 O\n0.507093 0.124437 0.722200 O\n0.480190 0.625395 0.209992 O\n0.466509 0.626761 0.708365 O\n0.999571 0.625481 0.212660 O\n0.004266 0.625955 0.723776 O\n0.202258 0.176792 0.058774 O\n0.224894 0.134205 0.529850 O\n0.243987 0.619994 0.048686 O\n0.227707 0.636853 0.514838 O\n0.732805 0.121191 0.028944 O\n0.740473 0.120020 0.533663 O\n0.749647 0.626471 0.042741 O\n0.748974 0.625532 0.546873 O\n0.230990 0.354521 0.475963 O\n0.254004 0.367102 0.982765 O\n0.268597 0.890938 0.464237 O\n0.275462 0.859366 0.022170 O\n0.773496 0.374863 0.460171 O\n0.760518 0.366900 0.972716 O\n0.762313 0.881183 0.457992 O\n0.764145 0.874599 0.971612 O\n",
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"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.8258361950117514,
"density_atomic": 0.0819522726659405,
"volume": 1805.929172986914,
"volume_molar": 7.348351136701072,
"formula_full": "Ca32 Mn24 Al8 O84",
"formula_reduced": "Ca8Mn6Al2O21",
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"updated_at": "2021-11-28T01:36:41.149000Z",
"spacegroup": 1
},
{
"id": "mp-1076724",
"created_at": "2022-09-04T14:42:21.049390Z",
"structure_string": "La16 Sm16 Co28 Ag4 O80\n1.0\n-0.000218 0.002959 10.782092\n11.435297 -0.002072 0.000743\n-5.720429 15.816160 -5.386455\nLa Sm Co Ag O\n16 16 28 4 80\ndirect\n0.309209 0.062289 0.611238 La\n0.310473 0.565417 0.615850 La\n0.805023 0.065831 0.609839 La\n0.808776 0.566845 0.613965 La\n0.196763 0.433359 0.386546 La\n0.194199 0.437794 0.887403 La\n0.696595 0.433050 0.386966 La\n0.692252 0.932670 0.384550 La\n0.058276 0.296182 0.611500 La\n0.057395 0.801892 0.614208 La\n0.558917 0.297029 0.613173 La\n0.444931 0.203688 0.385958 La\n0.445232 0.199537 0.888025 La\n0.944856 0.200923 0.384890 La\n0.944990 0.205562 0.890307 La\n0.944744 0.702133 0.386238 La\n0.301232 0.068962 0.108963 Sm\n0.301975 0.566784 0.110701 Sm\n0.803851 0.067191 0.110239 Sm\n0.804586 0.563724 0.110454 Sm\n0.196440 0.930381 0.386916 Sm\n0.192150 0.936806 0.891382 Sm\n0.693839 0.434222 0.890535 Sm\n0.692937 0.933967 0.890372 Sm\n0.053097 0.292979 0.110084 Sm\n0.055839 0.793543 0.111136 Sm\n0.553291 0.293484 0.109971 Sm\n0.553367 0.793366 0.110615 Sm\n0.556751 0.791812 0.610321 Sm\n0.446037 0.708053 0.388696 Sm\n0.445385 0.705663 0.891197 Sm\n0.942263 0.708408 0.891373 Sm\n0.005993 0.000403 0.002290 Co\n0.007762 0.999617 0.500737 Co\n0.004538 0.501557 0.000553 Co\n0.004151 0.498894 0.495331 Co\n0.509225 0.001018 0.007006 Co\n0.503372 0.997462 0.496925 Co\n0.509634 0.502555 0.006024 Co\n0.504085 0.500505 0.497358 Co\n0.257400 0.253081 0.003585 Co\n0.254093 0.245483 0.494079 Co\n0.259622 0.755759 0.006978 Co\n0.254451 0.746046 0.495102 Co\n0.756780 0.251702 0.003391 Co\n0.754375 0.250000 0.499271 Co\n0.755808 0.748704 0.998847 Co\n0.754226 0.749457 0.499148 Co\n0.106993 0.092453 0.246386 Co\n0.103671 0.099661 0.752951 Co\n0.107653 0.594246 0.246653 Co\n0.598469 0.093454 0.245649 Co\n0.612248 0.094957 0.751503 Co\n0.602710 0.593417 0.246754 Co\n0.617649 0.600259 0.753500 Co\n0.355858 0.406855 0.247022 Co\n0.358399 0.904809 0.247589 Co\n0.854812 0.401898 0.245362 Co\n0.859254 0.408462 0.753365 Co\n0.861249 0.905056 0.752645 Co\n0.119526 0.620293 0.752848 Ag\n0.371589 0.384272 0.751620 Ag\n0.364262 0.882583 0.751895 Ag\n0.864776 0.884513 0.246893 Ag\n0.121621 0.113437 0.478684 O\n0.121373 0.119131 0.986465 O\n0.117539 0.613864 0.472940 O\n0.118034 0.626256 0.985689 O\n0.619504 0.117805 0.483641 O\n0.622980 0.120826 0.987839 O\n0.617757 0.621754 0.482820 O\n0.618968 0.618695 0.980771 O\n0.138644 0.384341 0.024186 O\n0.134177 0.376110 0.509145 O\n0.139062 0.885723 0.022584 O\n0.140957 0.879929 0.518397 O\n0.643131 0.385001 0.027625 O\n0.635115 0.382087 0.514717 O\n0.643514 0.882541 0.026859 O\n0.632116 0.876373 0.515271 O\n0.365440 0.105488 0.474627 O\n0.368135 0.110742 0.986127 O\n0.371609 0.613724 0.474335 O\n0.375415 0.619595 0.990721 O\n0.870455 0.114542 0.484856 O\n0.867651 0.110530 0.983916 O\n0.868003 0.615596 0.480637 O\n0.863579 0.607351 0.972870 O\n0.391904 0.391857 0.027490 O\n0.384977 0.384823 0.511722 O\n0.394699 0.894292 0.032384 O\n0.386465 0.879504 0.509804 O\n0.887278 0.388810 0.020519 O\n0.884493 0.384867 0.513624 O\n0.887677 0.886729 0.017522 O\n0.886098 0.883581 0.516717 O\n0.098559 0.113442 0.139109 O\n0.088021 0.104610 0.640025 O\n0.096559 0.613631 0.138850 O\n0.084935 0.605982 0.623046 O\n0.602523 0.116596 0.142062 O\n0.588236 0.107042 0.638484 O\n0.601559 0.613930 0.141094 O\n0.587415 0.610186 0.638117 O\n0.448322 0.391025 0.357076 O\n0.467652 0.394895 0.879443 O\n0.447560 0.889198 0.358864 O\n0.473557 0.893834 0.879557 O\n0.940812 0.391720 0.357613 O\n0.950195 0.390502 0.863291 O\n0.967236 0.893955 0.373706 O\n0.958826 0.891416 0.863249 O\n0.349410 0.278705 0.140899 O\n0.334077 0.270968 0.622155 O\n0.342415 0.774619 0.140811 O\n0.346535 0.768533 0.624155 O\n0.851011 0.277794 0.138557 O\n0.830710 0.283744 0.639794 O\n0.848799 0.761756 0.123081 O\n0.833498 0.781907 0.639671 O\n0.200127 0.217347 0.357398 O\n0.200459 0.221441 0.864379 O\n0.203912 0.719305 0.355368 O\n0.224112 0.737818 0.879758 O\n0.693708 0.215732 0.358027 O\n0.702665 0.222896 0.863158 O\n0.692125 0.717187 0.358306 O\n0.710504 0.729138 0.863338 O\n0.408090 0.072892 0.244093 O\n0.426739 0.087217 0.750543 O\n0.414094 0.575225 0.248462 O\n0.432618 0.594844 0.756693 O\n0.920399 0.089217 0.244554 O\n0.912128 0.074334 0.750529 O\n0.917935 0.566819 0.244140 O\n0.886786 0.580827 0.755588 O\n0.165044 0.425255 0.243027 O\n0.135146 0.410297 0.749573 O\n0.167990 0.925241 0.248460 O\n0.142503 0.932779 0.756648 O\n0.664811 0.425979 0.244118 O\n0.667851 0.428676 0.755404 O\n0.634896 0.924648 0.245655 O\n0.670267 0.926010 0.751694 O\n",
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"elements": [
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"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.803328542350958,
"density_atomic": 0.0738412149583005,
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"volume_molar": 8.155527727165397,
"formula_full": "La16 Sm16 Co28 Ag4 O80",
"formula_reduced": "La4Sm4Co7AgO20",
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"energy": -1131.20146715,
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"updated_at": "2021-11-28T01:35:44.467000Z",
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},
{
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"updated_at": "2021-11-28T01:35:29.584000Z",
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},
{
"id": "mp-556729",
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C\n0.379024 0.038017 0.767418 C\n0.871364 0.222214 0.701124 S\n0.128636 0.777786 0.298876 S\n0.870841 0.277469 0.798675 S\n0.129159 0.722531 0.201325 S\n0.201479 0.337748 0.960565 S\n0.798521 0.662252 0.039435 S\n0.300916 0.159342 0.038665 S\n0.699084 0.840658 0.961335 S\n0.301701 0.340823 0.461217 S\n0.698299 0.659177 0.538783 S\n0.202203 0.163442 0.539382 S\n0.797797 0.836558 0.460618 S\n0.632611 0.285016 0.298124 S\n0.367389 0.714984 0.701876 S\n0.633870 0.215138 0.202352 S\n0.366130 0.784862 0.797648 S\n0.382506 0.320654 0.915579 N\n0.617494 0.679346 0.084421 N\n0.115693 0.176486 0.082802 N\n0.884307 0.823514 0.917198 N\n0.206999 0.196197 0.989363 N\n0.793001 0.803803 0.010637 N\n0.775894 0.250833 0.749831 N\n0.224106 0.749167 0.250169 N\n0.116188 0.328671 0.416995 N\n0.883812 0.671329 0.583005 N\n0.207178 0.304949 0.510508 N\n0.792822 0.695051 0.489492 N\n0.384062 0.179357 0.584123 N\n0.615938 0.820643 0.415877 N\n0.729634 0.248766 0.250448 N\n0.270366 0.751234 0.749552 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O\n0.475351 0.577663 0.712946 O\n0.498984 0.308239 0.185894 O\n0.501016 0.691761 0.814106 O\n0.771726 0.189159 0.168707 O\n0.228274 0.810841 0.831293 O\n0.525920 0.078001 0.212337 O\n0.474080 0.921999 0.787663 O\n",
"nsites": 200,
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"elements": [
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"density": 1.4251467647587026,
"density_atomic": 0.09237225101526216,
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"volume_molar": 6.51942622791015,
"formula_full": "H96 C32 S16 N16 O40",
"formula_reduced": "H12C4S2N2O5",
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"updated_at": "2021-11-28T01:34:43.077000Z",
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},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
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"elements": [
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"Ca",
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"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
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"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
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"energy": -1130.54997389,
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"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1129.45841763,
"energy_per_atom": -7.631475794797297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.71841763,
"band_gap": 0.1230000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
"energy_per_atom": -7.841223281874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.47215259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5522249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-705435",
"created_at": "2022-09-04T14:47:22.073935Z",
"structure_string": "Fe16 Mo24 O96\n1.0\n9.524688 0.000000 0.000000\n0.000000 16.183672 0.000000\n0.000000 5.309178 15.350874\nFe Mo O\n16 24 96\ndirect\n0.032139 0.314266 0.569959 Fe\n0.968755 0.565426 0.815096 Fe\n0.031249 0.934497 0.683377 Fe\n0.531245 0.065426 0.815096 Fe\n0.034366 0.818706 0.060575 Fe\n0.468755 0.934574 0.184904 Fe\n0.465634 0.318706 0.060575 Fe\n0.965634 0.181294 0.939425 Fe\n0.968751 0.065503 0.316623 Fe\n0.031245 0.434574 0.184904 Fe\n0.534366 0.681294 0.939425 Fe\n0.468751 0.434497 0.683377 Fe\n0.967861 0.685734 0.430041 Fe\n0.467861 0.814266 0.569959 Fe\n0.531249 0.565503 0.316623 Fe\n0.532139 0.185734 0.430041 Fe\n0.253530 0.015371 0.982132 Mo\n0.380797 0.872036 0.771867 Mo\n0.385475 0.232108 0.619875 Mo\n0.389886 0.378039 0.264218 Mo\n0.753530 0.484629 0.017868 Mo\n0.246470 0.515371 0.982132 Mo\n0.745699 0.989515 0.513178 Mo\n0.619852 0.270591 0.873767 Mo\n0.619203 0.127964 0.228133 Mo\n0.610114 0.621961 0.735782 Mo\n0.380148 0.729409 0.126233 Mo\n0.880148 0.770591 0.873767 Mo\n0.889886 0.121961 0.735782 Mo\n0.110114 0.878039 0.264218 Mo\n0.245699 0.510485 0.486822 Mo\n0.885475 0.267892 0.380125 Mo\n0.114525 0.732108 0.619875 Mo\n0.880797 0.627964 0.228133 Mo\n0.746470 0.984629 0.017868 Mo\n0.754301 0.489515 0.513178 Mo\n0.614525 0.767892 0.380125 Mo\n0.254301 0.010485 0.486822 Mo\n0.119203 0.372036 0.771867 Mo\n0.119852 0.229409 0.126233 Mo\n0.062489 0.864669 0.162610 O\n0.428743 0.134375 0.706323 O\n0.362801 0.537216 0.395644 O\n0.481176 0.234044 0.524006 O\n0.379474 0.593104 0.983811 O\n0.324142 0.411620 0.991208 O\n0.630738 0.996811 0.927541 O\n0.496019 0.543340 0.714451 O\n0.301515 0.733265 0.604256 O\n0.437511 0.364669 0.162610 O\n0.008361 0.226139 0.038065 O\n0.801515 0.766735 0.395744 O\n0.137199 0.037216 0.395644 O\n0.435181 0.324926 0.649959 O\n0.904335 0.867261 0.781773 O\n0.664796 0.092501 0.503943 O\n0.071257 0.634375 0.706323 O\n0.341010 0.500382 0.584918 O\n0.824142 0.088380 0.008792 O\n0.164796 0.407499 0.496057 O\n0.488477 0.955390 0.789995 O\n0.841010 0.999618 0.415082 O\n0.288049 0.916043 0.254989 O\n0.075295 0.323445 0.155326 O\n0.503981 0.456660 0.285549 O\n0.996019 0.956660 0.285549 O\n0.675858 0.588380 0.008792 O\n0.175858 0.911620 0.991208 O\n0.130738 0.503189 0.072459 O\n0.619201 0.904518 0.528027 O\n0.862801 0.962784 0.604356 O\n0.198485 0.233265 0.604256 O\n0.637199 0.462784 0.604356 O\n0.068650 0.360091 0.670484 O\n0.595665 0.367261 0.781773 O\n0.301259 0.401754 0.764975 O\n0.568650 0.139909 0.329516 O\n0.562489 0.635331 0.837390 O\n0.937511 0.135331 0.837390 O\n0.597368 0.725238 0.650210 O\n0.880799 0.404518 0.528027 O\n0.575295 0.176555 0.844674 O\n0.003981 0.043340 0.714451 O\n0.151797 0.553993 0.881568 O\n0.931350 0.639909 0.329516 O\n0.848203 0.446007 0.118432 O\n0.698741 0.598246 0.235025 O\n0.158990 0.000382 0.584918 O\n0.571257 0.865625 0.293677 O\n0.211951 0.416043 0.254989 O\n0.658990 0.499618 0.415082 O\n0.697777 0.765506 0.903191 O\n0.801259 0.098246 0.235025 O\n0.711951 0.083957 0.745011 O\n0.935181 0.175074 0.350041 O\n0.335204 0.907499 0.496057 O\n0.302223 0.234494 0.096809 O\n0.651797 0.946007 0.118432 O\n0.835204 0.592501 0.503943 O\n0.902632 0.225238 0.650210 O\n0.119201 0.595482 0.471973 O\n0.120526 0.093104 0.983811 O\n0.518824 0.765956 0.475994 O\n0.788049 0.583957 0.745011 O\n0.402632 0.274762 0.349790 O\n0.018824 0.734044 0.524006 O\n0.491639 0.726139 0.038065 O\n0.369262 0.003189 0.072459 O\n0.928743 0.365625 0.293677 O\n0.802223 0.265506 0.903191 O\n0.698485 0.266735 0.395744 O\n0.988477 0.544610 0.210005 O\n0.431350 0.860091 0.670484 O\n0.095665 0.132739 0.218227 O\n0.879474 0.906896 0.016189 O\n0.064819 0.824926 0.649959 O\n0.508361 0.273861 0.961935 O\n0.403408 0.770791 0.859371 O\n0.404335 0.632739 0.218227 O\n0.096592 0.270791 0.859371 O\n0.197777 0.734494 0.096809 O\n0.380799 0.095482 0.471973 O\n0.924705 0.676555 0.844674 O\n0.869262 0.496811 0.927541 O\n0.991639 0.773861 0.961935 O\n0.424705 0.823445 0.155326 O\n0.981176 0.265956 0.475994 O\n0.511523 0.044610 0.210005 O\n0.564819 0.675074 0.350041 O\n0.620526 0.406896 0.016189 O\n0.198741 0.901754 0.764975 O\n0.097368 0.774762 0.349790 O\n0.348203 0.053993 0.881568 O\n0.011523 0.455390 0.789995 O\n0.596592 0.229209 0.140629 O\n0.903408 0.729209 0.140629 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 3.3207406306123266,
"density_atomic": 0.05747486701710642,
"volume": 2366.2516689168137,
"volume_molar": 10.477868105736743,
"formula_full": "Fe16 Mo24 O96",
"formula_reduced": "Fe2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1128.68143774,
"energy_per_atom": -8.299128218676472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -949.78543774,
"band_gap": 2.4957000000000003,
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"is_magnetic": true,
"total_magnetization": 80.0561983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.419000Z",
"spacegroup": 14
}
]
}