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{
"id": "mp-695436",
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"structure_string": "H96 C32 S4 N8 O16\n1.0\n10.902083 0.000000 0.000000\n0.061552 11.029821 0.000000\n0.010501 0.012956 11.084093\nH C S N O\n96 32 4 8 16\ndirect\n0.114401 0.854022 0.203467 H\n0.115200 0.796050 0.853137 H\n0.115684 0.646418 0.703789 H\n0.115210 0.704623 0.353008 H\n0.115531 0.296273 0.646784 H\n0.114837 0.354251 0.296190 H\n0.115196 0.204444 0.146760 H\n0.115304 0.146572 0.796082 H\n0.114386 0.916229 0.741130 H\n0.115097 0.759312 0.584820 H\n0.114969 0.259389 0.915016 H\n0.115663 0.584804 0.241170 H\n0.114564 0.416112 0.758777 H\n0.115317 0.241085 0.415131 H\n0.114836 0.741106 0.084583 H\n0.115294 0.084628 0.259043 H\n0.231480 0.911567 0.856839 H\n0.231539 0.857099 0.088191 H\n0.232525 0.142876 0.911244 H\n0.232374 0.088252 0.143430 H\n0.233103 0.643122 0.588291 H\n0.233377 0.589395 0.357218 H\n0.232232 0.411969 0.643610 H\n0.232044 0.357171 0.411162 H\n0.272806 0.854900 0.352453 H\n0.269874 0.415169 0.915427 H\n0.273353 0.353918 0.146438 H\n0.270632 0.084574 0.415127 H\n0.269875 0.915672 0.584735 H\n0.273507 0.646352 0.853712 H\n0.270733 0.584704 0.084888 H\n0.273840 0.146361 0.646617 H\n0.390079 0.762829 0.852676 H\n0.389318 0.737179 0.351910 H\n0.390180 0.645498 0.737717 H\n0.389625 0.853664 0.236059 H\n0.389982 0.351397 0.263754 H\n0.389865 0.263572 0.647661 H\n0.391013 0.148069 0.763505 H\n0.390525 0.236058 0.148421 H\n0.387611 0.914335 0.699764 H\n0.387080 0.798517 0.585111 H\n0.387692 0.414484 0.799163 H\n0.388188 0.700801 0.085637 H\n0.387842 0.585297 0.200774 H\n0.388025 0.298504 0.914076 H\n0.388054 0.200856 0.414089 H\n0.389188 0.085168 0.299511 H\n0.612890 0.798869 0.414452 H\n0.613182 0.701418 0.914357 H\n0.612723 0.585018 0.799169 H\n0.612685 0.915594 0.299251 H\n0.612076 0.414614 0.200467 H\n0.612629 0.201419 0.584869 H\n0.613302 0.086683 0.701124 H\n0.613418 0.298992 0.086021 H\n0.610741 0.852149 0.763981 H\n0.611423 0.736566 0.647960 H\n0.611323 0.355674 0.736313 H\n0.610839 0.762521 0.147821 H\n0.611545 0.647650 0.264703 H\n0.612830 0.264496 0.353947 H\n0.611514 0.238276 0.851486 H\n0.613036 0.147142 0.238258 H\n0.729452 0.915000 0.415432 H\n0.728090 0.355086 0.851775 H\n0.729242 0.415661 0.084723 H\n0.729424 0.146797 0.353780 H\n0.726571 0.853731 0.646571 H\n0.730308 0.584097 0.914845 H\n0.727370 0.645404 0.147503 H\n0.729912 0.084455 0.584895 H\n0.768863 0.912124 0.141893 H\n0.769010 0.858097 0.911492 H\n0.769511 0.642384 0.411823 H\n0.768785 0.588440 0.641814 H\n0.768256 0.412810 0.357879 H\n0.768533 0.358881 0.587413 H\n0.769822 0.141948 0.088834 H\n0.769245 0.089000 0.857501 H\n0.884589 0.915141 0.259410 H\n0.885233 0.739727 0.914695 H\n0.885861 0.759385 0.414748 H\n0.885763 0.583946 0.759264 H\n0.885327 0.416538 0.241443 H\n0.885282 0.240920 0.583751 H\n0.885455 0.259376 0.084655 H\n0.885964 0.084592 0.740514 H\n0.884771 0.204409 0.852550 H\n0.884892 0.852728 0.795812 H\n0.884978 0.703737 0.646982 H\n0.886333 0.646545 0.295921 H\n0.884601 0.353756 0.702781 H\n0.884796 0.296436 0.353433 H\n0.885529 0.146231 0.203847 H\n0.884583 0.795545 0.147091 H\n0.172199 0.700939 0.642586 C\n0.171890 0.201029 0.857122 C\n0.172215 0.642867 0.298969 C\n0.171741 0.357734 0.701206 C\n0.171755 0.299325 0.357132 C\n0.171988 0.142852 0.201254 C\n0.171439 0.857633 0.798677 C\n0.171297 0.799219 0.142429 C\n0.330477 0.359037 0.859128 C\n0.331055 0.140580 0.359088 C\n0.329971 0.858747 0.640800 C\n0.330600 0.641129 0.140962 C\n0.333310 0.702560 0.797146 C\n0.332747 0.798066 0.296180 C\n0.333289 0.202909 0.703000 C\n0.332944 0.296945 0.202997 C\n0.667753 0.796893 0.703383 C\n0.668121 0.702738 0.203925 C\n0.668171 0.298727 0.795836 C\n0.669250 0.203758 0.298181 C\n0.669714 0.858992 0.359007 C\n0.670235 0.358884 0.141469 C\n0.669979 0.640669 0.858788 C\n0.670257 0.141832 0.640874 C\n0.828042 0.857556 0.201223 C\n0.828771 0.641676 0.700920 C\n0.828336 0.299544 0.641282 C\n0.829059 0.201300 0.142705 C\n0.828365 0.798456 0.857267 C\n0.829447 0.700672 0.357540 C\n0.828447 0.358607 0.299173 C\n0.828765 0.142826 0.798147 C\n0.002064 0.000081 0.500293 S\n0.002062 0.499938 0.000082 S\n0.552036 0.001399 0.018669 S\n0.521976 0.499514 0.518515 S\n0.251665 0.780378 0.719626 N\n0.251614 0.720048 0.219373 N\n0.251717 0.280483 0.780589 N\n0.251811 0.219512 0.280397 N\n0.749209 0.780332 0.280774 N\n0.749172 0.719033 0.780477 N\n0.749717 0.281069 0.220120 N\n0.749229 0.220352 0.718609 N\n0.082058 0.921293 0.422166 O\n0.081695 0.578665 0.922102 O\n0.082118 0.421058 0.078202 O\n0.081845 0.078106 0.578656 O\n0.437771 0.587398 0.457232 O\n0.492385 0.494937 0.650750 O\n0.508487 0.375974 0.464477 O\n0.501084 0.879873 0.986845 O\n0.525837 0.027633 0.148429 O\n0.496538 0.097912 0.940657 O\n0.688922 0.000173 0.000260 O\n0.652303 0.539505 0.504022 O\n0.922610 0.921650 0.578438 O\n0.922275 0.578412 0.078392 O\n0.923232 0.421517 0.921734 O\n0.922982 0.079397 0.422277 O\n",
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"elements": [
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"C",
"S",
"N",
"O"
],
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"density": 1.217719222293564,
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"volume_molar": 5.145225502832988,
"formula_full": "H96 C32 S4 N8 O16",
"formula_reduced": "H24C8S(NO2)2",
"formula_anonymous": "AB2C4D8E24",
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"updated_at": "2021-11-28T01:37:34.550000Z",
"spacegroup": 1
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
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],
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"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
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"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 2.1786972423754616,
"density_atomic": 0.10302694701752069,
"volume": 1514.166968118261,
"volume_molar": 5.845209369327307,
"formula_full": "Mg8 H72 Se8 O68",
"formula_reduced": "Mg2H18Se2O17",
"formula_anonymous": "A2B2C17D18",
"energy": -849.24734975,
"energy_per_atom": -5.443893267628205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -802.53134975,
"band_gap": 3.9035,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
},
{
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"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-709068",
"created_at": "2022-09-04T14:41:37.170631Z",
"structure_string": "H84 Os4 C36 N4 O28\n1.0\n12.751753 0.000000 0.000000\n0.000000 9.378468 0.000000\n0.000000 7.755154 12.700020\nH Os C N O\n84 4 36 4 28\ndirect\n0.716089 0.770395 0.920042 H\n0.783911 0.770395 0.420042 H\n0.283911 0.229605 0.079958 H\n0.216089 0.229605 0.579958 H\n0.642247 0.924992 0.929130 H\n0.857753 0.924992 0.429130 H\n0.357753 0.075008 0.070870 H\n0.142247 0.075008 0.570870 H\n0.577196 0.744780 0.941367 H\n0.922804 0.744780 0.441367 H\n0.422804 0.255220 0.058633 H\n0.077196 0.255220 0.558633 H\n0.815120 0.436761 0.572160 H\n0.684880 0.436761 0.072160 H\n0.184880 0.563239 0.427840 H\n0.315120 0.563239 0.927840 H\n0.905793 0.284871 0.578927 H\n0.594207 0.284871 0.078927 H\n0.094207 0.715129 0.421073 H\n0.405793 0.715129 0.921073 H\n0.845742 0.433013 0.455541 H\n0.654258 0.433013 0.955541 H\n0.154258 0.566987 0.544459 H\n0.345742 0.566987 0.044459 H\n0.582488 0.180070 0.259064 H\n0.917512 0.180070 0.759064 H\n0.417512 0.819930 0.740936 H\n0.082488 0.819930 0.240936 H\n0.693308 0.183862 0.332825 H\n0.806692 0.183862 0.832825 H\n0.306692 0.816138 0.667175 H\n0.193308 0.816138 0.167175 H\n0.639164 0.989872 0.360825 H\n0.860836 0.989872 0.860825 H\n0.360836 0.010128 0.639175 H\n0.139164 0.010128 0.139175 H\n0.551768 0.417237 0.417631 H\n0.948232 0.417237 0.917631 H\n0.448232 0.582763 0.582369 H\n0.051768 0.582763 0.082369 H\n0.552714 0.615892 0.409323 H\n0.947286 0.615892 0.909323 H\n0.447286 0.384108 0.590677 H\n0.052714 0.384108 0.090677 H\n0.659832 0.562193 0.354754 H\n0.840168 0.562193 0.854754 H\n0.340168 0.437807 0.645246 H\n0.159832 0.437807 0.145246 H\n0.381631 0.484498 0.336507 H\n0.118369 0.484498 0.836507 H\n0.618369 0.515502 0.663493 H\n0.881631 0.515502 0.163493 H\n0.362057 0.676177 0.211543 H\n0.137943 0.676177 0.711543 H\n0.637943 0.323823 0.788457 H\n0.862057 0.323823 0.288457 H\n0.384284 0.684754 0.327401 H\n0.115716 0.684754 0.827401 H\n0.615716 0.315246 0.672599 H\n0.884284 0.315246 0.172599 H\n0.632222 0.821031 0.187360 H\n0.867778 0.821031 0.687360 H\n0.367778 0.178969 0.812640 H\n0.132222 0.178969 0.312640 H\n0.525840 0.869776 0.248189 H\n0.974160 0.869776 0.748189 H\n0.474160 0.130224 0.751811 H\n0.025840 0.130224 0.251811 H\n0.504220 0.868338 0.129727 H\n0.995780 0.868338 0.629727 H\n0.495780 0.131662 0.870273 H\n0.004220 0.131662 0.370273 H\n0.632465 0.554004 0.198576 H\n0.867535 0.554004 0.698576 H\n0.367535 0.445996 0.801424 H\n0.132465 0.445996 0.301424 H\n0.514763 0.427906 0.238260 H\n0.985237 0.427906 0.738260 H\n0.485237 0.572094 0.761740 H\n0.014763 0.572094 0.261740 H\n0.514265 0.635997 0.124514 H\n0.985735 0.635997 0.624514 H\n0.485735 0.364003 0.875486 H\n0.014265 0.364003 0.375486 H\n0.606401 0.996819 0.574752 Os\n0.893599 0.996819 0.074752 Os\n0.393599 0.003181 0.425248 Os\n0.106401 0.003181 0.925248 Os\n0.641839 0.854668 0.735823 C\n0.858161 0.854668 0.235823 C\n0.358161 0.145332 0.264177 C\n0.141839 0.145332 0.764177 C\n0.748067 0.128409 0.541220 C\n0.751933 0.128409 0.041220 C\n0.251933 0.871591 0.458780 C\n0.248067 0.871591 0.958780 C\n0.640889 0.836057 0.902446 C\n0.859111 0.836057 0.402446 C\n0.359111 0.163943 0.097554 C\n0.140889 0.163943 0.597554 C\n0.834257 0.356431 0.541192 C\n0.665743 0.356431 0.041192 C\n0.165743 0.643569 0.458808 C\n0.334257 0.643569 0.958808 C\n0.619487 0.119197 0.337454 C\n0.880513 0.119197 0.837454 C\n0.380513 0.880803 0.662546 C\n0.119487 0.880803 0.162546 C\n0.575377 0.548481 0.370381 C\n0.924623 0.548481 0.870381 C\n0.424623 0.451519 0.629619 C\n0.075377 0.451519 0.129619 C\n0.402477 0.616957 0.287569 C\n0.097523 0.616957 0.787569 C\n0.597523 0.383043 0.712431 C\n0.902477 0.383043 0.212431 C\n0.548054 0.811320 0.203707 C\n0.951946 0.811320 0.703707 C\n0.451946 0.188680 0.796293 C\n0.048054 0.188680 0.296293 C\n0.546815 0.554044 0.203331 C\n0.953185 0.554044 0.703331 C\n0.453185 0.445956 0.796669 C\n0.046815 0.445956 0.296669 C\n0.518296 0.630198 0.267066 N\n0.981704 0.630198 0.767066 N\n0.481704 0.369802 0.732934 N\n0.018296 0.369802 0.232934 N\n0.538931 0.150124 0.586621 O\n0.961069 0.150124 0.086621 O\n0.461069 0.849876 0.413379 O\n0.038931 0.849876 0.913379 O\n0.662099 0.840867 0.558731 O\n0.837901 0.840867 0.058731 O\n0.337901 0.159133 0.441269 O\n0.162099 0.159133 0.941269 O\n0.549717 0.122261 0.410668 O\n0.950283 0.122261 0.910668 O\n0.450283 0.877739 0.589332 O\n0.049717 0.877739 0.089332 O\n0.622441 0.934396 0.789651 O\n0.877559 0.934396 0.289651 O\n0.377559 0.065604 0.210349 O\n0.122441 0.065604 0.710349 O\n0.672542 0.708859 0.782732 O\n0.827458 0.708859 0.282732 O\n0.327458 0.291141 0.217268 O\n0.172542 0.291141 0.717268 O\n0.825947 0.112700 0.498393 O\n0.674053 0.112700 0.998393 O\n0.174053 0.887300 0.501607 O\n0.325947 0.887300 0.001607 O\n0.744637 0.247326 0.568565 O\n0.755363 0.247326 0.068565 O\n0.255363 0.752674 0.431435 O\n0.244637 0.752674 0.931435 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-Os",
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"volume_molar": 5.86317020491468,
"formula_full": "H84 Os4 C36 N4 O28",
"formula_reduced": "H21OsC9NO7",
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"energy": -912.96904037,
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"total_magnetization": 1.76e-05,
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"updated_at": "2021-11-28T01:35:28.640000Z",
"spacegroup": 14
},
{
"id": "mp-1247676",
"created_at": "2022-09-04T14:41:48.094991Z",
"structure_string": "Sr12 Ca20 Mn32 O92\n1.0\n10.925037 -0.005407 -0.021689\n-0.007346 15.448903 -0.023600\n-0.020970 -0.016776 10.871774\nSr Ca Mn O\n12 20 32 92\ndirect\n0.008357 0.121699 0.501591 Sr\n0.007055 0.121167 0.995239 Sr\n0.011245 0.625735 0.498721 Sr\n0.498456 0.380602 0.996640 Sr\n0.489703 0.381268 0.505760 Sr\n0.490701 0.871630 0.992949 Sr\n0.240342 0.385592 0.254221 Sr\n0.234567 0.377579 0.742575 Sr\n0.232427 0.871553 0.243127 Sr\n0.240961 0.117845 0.258777 Sr\n0.262487 0.121625 0.740058 Sr\n0.263973 0.627739 0.251682 Sr\n0.019241 0.626492 0.994822 Ca\n0.523714 0.130848 0.509673 Ca\n0.530684 0.121463 0.972462 Ca\n0.521230 0.624748 0.496796 Ca\n0.519384 0.625338 0.995186 Ca\n0.482565 0.865461 0.518660 Ca\n0.967694 0.384605 0.998385 Ca\n0.979398 0.377912 0.503688 Ca\n0.980050 0.872306 0.005667 Ca\n0.972868 0.871434 0.503949 Ca\n0.227574 0.871777 0.751473 Ca\n0.745647 0.386880 0.250049 Ca\n0.734379 0.379280 0.748096 Ca\n0.746761 0.863926 0.250080 Ca\n0.732649 0.872240 0.746247 Ca\n0.272184 0.624974 0.755833 Ca\n0.776028 0.119740 0.252743 Ca\n0.769482 0.123943 0.756083 Ca\n0.766343 0.624544 0.253153 Ca\n0.767905 0.625923 0.754044 Ca\n0.995459 0.995119 0.251112 Mn\n0.995429 0.996139 0.754626 Mn\n0.999142 0.501185 0.248212 Mn\n0.999485 0.501295 0.750470 Mn\n0.514251 0.985735 0.241706 Mn\n0.501195 0.998158 0.746700 Mn\n0.502091 0.505196 0.249116 Mn\n0.502108 0.503985 0.748666 Mn\n0.251434 0.000416 0.999096 Mn\n0.236094 0.991171 0.510476 Mn\n0.249655 0.502952 0.000247 Mn\n0.249887 0.503414 0.502373 Mn\n0.752213 0.997272 0.997681 Mn\n0.745184 0.999019 0.501342 Mn\n0.749924 0.504615 0.000729 Mn\n0.750544 0.501327 0.500891 Mn\n0.258195 0.246736 0.973584 Mn\n0.250280 0.250544 0.495852 Mn\n0.250848 0.749550 0.996990 Mn\n0.249599 0.750055 0.503586 Mn\n0.750085 0.249555 0.999791 Mn\n0.752299 0.249412 0.505870 Mn\n0.751701 0.749005 0.999871 Mn\n0.748242 0.749192 0.500120 Mn\n0.990619 0.252848 0.260320 Mn\n0.994399 0.252297 0.749103 Mn\n0.998612 0.748749 0.248539 Mn\n0.999761 0.750445 0.751577 Mn\n0.522989 0.256189 0.262413 Mn\n0.505463 0.250145 0.744653 Mn\n0.502930 0.747618 0.250734 Mn\n0.500940 0.747491 0.749672 Mn\n0.103310 0.262966 0.605946 O\n0.105245 0.765896 0.104046 O\n0.105930 0.773825 0.607767 O\n0.595519 0.248057 0.107511 O\n0.604028 0.261694 0.603655 O\n0.614743 0.770760 0.114415 O\n0.608332 0.764441 0.605623 O\n0.396349 0.222258 0.364270 O\n0.406499 0.235698 0.896501 O\n0.396782 0.731729 0.397069 O\n0.395517 0.729091 0.891828 O\n0.886451 0.235570 0.401029 O\n0.888624 0.237915 0.894583 O\n0.887210 0.735273 0.389165 O\n0.895039 0.731596 0.896218 O\n0.145353 0.244071 0.346829 O\n0.134323 0.236666 0.859389 O\n0.139587 0.737057 0.359092 O\n0.146604 0.732561 0.851299 O\n0.648901 0.218835 0.359307 O\n0.645221 0.229448 0.855237 O\n0.645102 0.728430 0.356767 O\n0.643438 0.729669 0.857676 O\n0.358645 0.259219 0.638244 O\n0.363331 0.765203 0.140219 O\n0.355235 0.769483 0.647443 O\n0.863246 0.273144 0.138705 O\n0.851374 0.272255 0.644809 O\n0.859733 0.768380 0.139428 O\n0.857065 0.770727 0.642684 O\n0.362267 0.491439 0.138906 O\n0.358937 0.489856 0.642482 O\n0.365818 0.999103 0.158331 O\n0.355520 0.979078 0.639889 O\n0.858839 0.482344 0.139749 O\n0.857328 0.480985 0.642450 O\n0.854579 0.979920 0.143757 O\n0.853606 0.976937 0.641762 O\n0.136421 0.005097 0.364123 O\n0.142052 0.015530 0.860506 O\n0.140376 0.515687 0.358079 O\n0.145144 0.515489 0.853893 O\n0.618776 0.031399 0.359287 O\n0.645249 0.016971 0.853222 O\n0.643353 0.518722 0.357852 O\n0.643060 0.522081 0.858718 O\n0.395128 0.017679 0.892875 O\n0.392952 0.519677 0.391453 O\n0.393348 0.515882 0.891517 O\n0.879191 0.017391 0.386141 O\n0.889185 0.011233 0.891027 O\n0.888501 0.513019 0.389271 O\n0.893939 0.517687 0.897341 O\n0.103830 0.484050 0.104357 O\n0.104148 0.482269 0.606878 O\n0.108132 0.983320 0.111682 O\n0.101712 0.977652 0.611721 O\n0.615054 0.487209 0.113040 O\n0.612257 0.489532 0.609791 O\n0.608253 0.992249 0.102715 O\n0.598557 0.983583 0.597936 O\n0.004322 0.376422 0.279750 O\n-0.000060 0.377176 0.786661 O\n0.994437 0.873427 0.285253 O\n0.007235 0.873177 0.791510 O\n0.500895 0.377099 0.267947 O\n0.510638 0.376177 0.770206 O\n0.506958 0.874822 0.296976 O\n0.513710 0.873273 0.771772 O\n0.497897 0.123539 0.719900 O\n0.500426 0.628162 0.211919 O\n0.492191 0.626332 0.712768 O\n0.999501 0.127677 0.224860 O\n0.987740 0.123400 0.726386 O\n0.989050 0.625061 0.214563 O\n0.986849 0.625872 0.722485 O\n0.246027 0.135896 0.036200 O\n0.259994 0.114604 0.506271 O\n0.237918 0.625060 0.024996 O\n0.242530 0.627859 0.538378 O\n0.752695 0.123379 0.033747 O\n0.747246 0.123620 0.542472 O\n0.741711 0.626486 0.038151 O\n0.747639 0.625803 0.536984 O\n0.259742 0.376700 0.477650 O\n0.255108 0.363489 0.005653 O\n0.268715 0.875526 0.467469 O\n0.258641 0.875697 0.970843 O\n0.748082 0.374685 0.464549 O\n0.743651 0.376007 0.967816 O\n0.751190 0.875265 0.462282 O\n0.753185 0.873463 0.963423 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.59989366758162,
"density_atomic": 0.08501712411812072,
"volume": 1834.9244533755034,
"volume_molar": 7.083444450123934,
"formula_full": "Sr12 Ca20 Mn32 O92",
"formula_reduced": "Sr3Ca5Mn8O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1195.50672123,
"energy_per_atom": -7.663504623269231,
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"total_magnetization": 104.0000027,
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"updated_at": "2021-11-28T01:35:36.633000Z",
"spacegroup": 1
},
{
"id": "mp-1199849",
"created_at": "2022-09-04T14:40:25.678563Z",
"structure_string": "Dy12 P36 O108\n1.0\n20.285748 0.000000 0.000000\n0.000000 10.209474 0.000000\n0.000000 1.527091 11.341772\nDy P O\n12 36 108\ndirect\n0.177190 0.527991 0.502658 Dy\n0.677190 0.972009 0.497342 Dy\n0.822810 0.472009 0.497342 Dy\n0.322810 0.027991 0.502658 Dy\n0.653718 0.981519 0.999876 Dy\n0.153718 0.518481 0.000124 Dy\n0.346282 0.018481 0.000124 Dy\n0.846282 0.481519 0.999876 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.551278 0.967115 0.272184 P\n0.051278 0.532885 0.727816 P\n0.448722 0.032885 0.727816 P\n0.948722 0.467115 0.272184 P\n0.540735 0.817906 0.818722 P\n0.040735 0.682094 0.181278 P\n0.459265 0.182094 0.181278 P\n0.959265 0.317906 0.818722 P\n0.374732 0.323093 0.345982 P\n0.874732 0.176907 0.654018 P\n0.625268 0.676907 0.654018 P\n0.125268 0.823093 0.345982 P\n0.273281 0.509026 0.237815 P\n0.773281 0.990974 0.762185 P\n0.726719 0.490974 0.762185 P\n0.226719 0.009026 0.237815 P\n0.117300 0.191841 0.146303 P\n0.617300 0.308159 0.853697 P\n0.882700 0.808159 0.853697 P\n0.382700 0.691841 0.146303 P\n0.066172 0.308808 0.360324 P\n0.566172 0.191192 0.639676 P\n0.933828 0.691192 0.639676 P\n0.433828 0.808808 0.360324 P\n0.208081 0.198300 0.678086 P\n0.708081 0.301700 0.321914 P\n0.791919 0.801700 0.321914 P\n0.291919 0.698300 0.678086 P\n0.778018 0.175390 0.132655 P\n0.278018 0.324610 0.867345 P\n0.221982 0.824610 0.867345 P\n0.721982 0.675390 0.132655 P\n0.888416 0.022999 0.245705 P\n0.388416 0.477001 0.754295 P\n0.111584 0.977001 0.754295 P\n0.611584 0.522999 0.245705 P\n0.587107 0.945720 0.387432 O\n0.087107 0.554280 0.612568 O\n0.412893 0.054280 0.612568 O\n0.912893 0.445720 0.387432 O\n0.589817 0.962735 0.161069 O\n0.089817 0.537265 0.838931 O\n0.410183 0.037265 0.838931 O\n0.910183 0.462735 0.161069 O\n0.513120 0.690993 0.879311 O\n0.013120 0.809007 0.120689 O\n0.486880 0.309007 0.120689 O\n0.986880 0.190993 0.879311 O\n0.571110 0.912952 0.892204 O\n0.071110 0.587048 0.107796 O\n0.428890 0.087048 0.107796 O\n0.928890 0.412952 0.892204 O\n0.425408 0.418554 0.379030 O\n0.925408 0.081446 0.620970 O\n0.574592 0.581446 0.620970 O\n0.074592 0.918554 0.379030 O\n0.333750 0.247934 0.441403 O\n0.833750 0.252066 0.558597 O\n0.666250 0.752066 0.558597 O\n0.166250 0.747934 0.441403 O\n0.258467 0.537678 0.360805 O\n0.758467 0.962322 0.639195 O\n0.741533 0.462322 0.639195 O\n0.241533 0.037678 0.360805 O\n0.216312 0.476588 0.163905 O\n0.716312 0.023412 0.836095 O\n0.783688 0.523412 0.836095 O\n0.283688 0.976588 0.163905 O\n0.067609 0.088959 0.125209 O\n0.567609 0.411041 0.874791 O\n0.932391 0.911041 0.874791 O\n0.432391 0.588959 0.125209 O\n0.120554 0.311484 0.055369 O\n0.620554 0.188516 0.944631 O\n0.879446 0.688516 0.944631 O\n0.379446 0.811484 0.055369 O\n0.104901 0.423834 0.392596 O\n0.604901 0.076166 0.607404 O\n0.895099 0.576166 0.607404 O\n0.395099 0.923834 0.392596 O\n0.040851 0.207405 0.456994 O\n0.540851 0.292595 0.543006 O\n0.959149 0.792595 0.543006 O\n0.459149 0.707405 0.456994 O\n0.485563 0.892287 0.732987 O\n0.985563 0.607713 0.267013 O\n0.514437 0.107713 0.267013 O\n0.014437 0.392287 0.732987 O\n0.594070 0.789603 0.722030 O\n0.094070 0.710397 0.277970 O\n0.405930 0.210397 0.277970 O\n0.905930 0.289603 0.722030 O\n0.327441 0.393191 0.242364 O\n0.827441 0.106809 0.757636 O\n0.672559 0.606809 0.757636 O\n0.172559 0.893191 0.242364 O\n0.190127 0.130149 0.159189 O\n0.690127 0.369851 0.840811 O\n0.809873 0.869851 0.840811 O\n0.309873 0.630149 0.159189 O\n0.110226 0.231694 0.276122 O\n0.610226 0.268306 0.723878 O\n0.889774 0.768306 0.723878 O\n0.389774 0.731694 0.276122 O\n0.492860 0.860848 0.271133 O\n0.992860 0.639152 0.728867 O\n0.507140 0.139152 0.728867 O\n0.007140 0.360848 0.271133 O\n0.192319 0.323326 0.598939 O\n0.692319 0.176674 0.401061 O\n0.807681 0.676674 0.401061 O\n0.307681 0.823326 0.598939 O\n0.256824 0.103930 0.636880 O\n0.756824 0.396070 0.363120 O\n0.743176 0.896070 0.363120 O\n0.243176 0.603930 0.636880 O\n0.740718 0.062036 0.093706 O\n0.240718 0.437964 0.906294 O\n0.259282 0.937964 0.906294 O\n0.759282 0.562036 0.093706 O\n0.815112 0.267208 0.042396 O\n0.315112 0.232792 0.957604 O\n0.184888 0.732792 0.957604 O\n0.684888 0.767208 0.042396 O\n0.932574 0.053535 0.343477 O\n0.432574 0.446465 0.656523 O\n0.067426 0.946465 0.656523 O\n0.567426 0.553535 0.343477 O\n0.915527 0.028643 0.123201 O\n0.415527 0.471357 0.876799 O\n0.084473 0.971357 0.876799 O\n0.584473 0.528643 0.123201 O\n0.228313 0.233936 0.805390 O\n0.728313 0.266064 0.194610 O\n0.771687 0.766064 0.194610 O\n0.271687 0.733936 0.805390 O\n0.825853 0.121010 0.242055 O\n0.325853 0.378990 0.757945 O\n0.174147 0.878990 0.757945 O\n0.674147 0.621010 0.242055 O\n0.140557 0.122777 0.714106 O\n0.640557 0.377223 0.285894 O\n0.859443 0.877223 0.285894 O\n0.359443 0.622777 0.714106 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.388288419358046,
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"volume": 2348.958295525428,
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"formula_full": "Dy12 P36 O108",
"formula_reduced": "Dy(PO3)3",
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"updated_at": "2021-11-28T01:35:05.682000Z",
"spacegroup": 14
}
]
}