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{
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{
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{
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"structure_string": "Sn8 H88 S24 N16 O12\n1.0\n8.790863 0.000000 0.000000\n0.000000 8.790863 0.000000\n0.000000 0.000000 23.428086\nSn H S N O\n8 88 24 16 12\ndirect\n0.024804 0.022956 0.427536 Sn\n0.975196 0.977044 0.927536 Sn\n0.522956 0.475196 0.177536 Sn\n0.477044 0.524804 0.677536 Sn\n0.977044 0.975196 0.072464 Sn\n0.022956 0.024804 0.572464 Sn\n0.475196 0.522956 0.822464 Sn\n0.524804 0.477044 0.322464 Sn\n0.560929 0.955516 0.287821 H\n0.439071 0.044484 0.787821 H\n0.455516 0.939071 0.037821 H\n0.544484 0.060929 0.537821 H\n0.044484 0.439071 0.212179 H\n0.955516 0.560929 0.712179 H\n0.939071 0.455516 0.962179 H\n0.060929 0.544484 0.462179 H\n0.306852 0.152040 0.272016 H\n0.693148 0.847960 0.772016 H\n0.652040 0.193148 0.022016 H\n0.347960 0.806852 0.522016 H\n0.847960 0.693148 0.227984 H\n0.152040 0.306852 0.727984 H\n0.193148 0.652040 0.977984 H\n0.806852 0.347960 0.477984 H\n0.595048 0.846825 0.346900 H\n0.404952 0.153175 0.846900 H\n0.346825 0.904952 0.096900 H\n0.653175 0.095048 0.596900 H\n0.153175 0.404952 0.153100 H\n0.846825 0.595048 0.653100 H\n0.904952 0.346825 0.903100 H\n0.095048 0.653175 0.403100 H\n0.160592 0.068810 0.236796 H\n0.839408 0.931190 0.736796 H\n0.568810 0.339408 0.986796 H\n0.431190 0.660592 0.486796 H\n0.931190 0.839408 0.263204 H\n0.068810 0.160592 0.763204 H\n0.339408 0.568810 0.013204 H\n0.660592 0.431190 0.513204 H\n0.637207 0.035920 0.347363 H\n0.362793 0.964080 0.847363 H\n0.535920 0.862793 0.097363 H\n0.464080 0.137207 0.597363 H\n0.964080 0.362793 0.152637 H\n0.035920 0.637207 0.652637 H\n0.862793 0.535920 0.902637 H\n0.137207 0.464080 0.402637 H\n0.977979 0.361889 0.306932 H\n0.022021 0.638111 0.806932 H\n0.861889 0.522021 0.056932 H\n0.138111 0.477979 0.556932 H\n0.638111 0.022021 0.193068 H\n0.361889 0.977979 0.693068 H\n0.522021 0.861889 0.943068 H\n0.477979 0.138111 0.443068 H\n0.918435 0.095425 0.284000 H\n0.081565 0.904575 0.784000 H\n0.595425 0.581565 0.034000 H\n0.404575 0.418435 0.534000 H\n0.904575 0.081565 0.216000 H\n0.095425 0.918435 0.716000 H\n0.581565 0.595425 0.966000 H\n0.418435 0.404575 0.466000 H\n0.344463 0.004907 0.227749 H\n0.655537 0.995093 0.727749 H\n0.504907 0.155537 0.977749 H\n0.495093 0.844463 0.477749 H\n0.995093 0.655537 0.272251 H\n0.004907 0.344463 0.772251 H\n0.155537 0.504907 0.022251 H\n0.844463 0.495093 0.522251 H\n0.296994 0.172941 0.199483 H\n0.703006 0.827059 0.699483 H\n0.672941 0.203006 0.949483 H\n0.327059 0.796994 0.449483 H\n0.827059 0.703006 0.300517 H\n0.172941 0.296994 0.800517 H\n0.203006 0.672941 0.050517 H\n0.796994 0.327059 0.550517 H\n0.451587 0.976537 0.348005 H\n0.548413 0.023463 0.848005 H\n0.476537 0.048413 0.098005 H\n0.523463 0.951587 0.598005 H\n0.023463 0.548413 0.151995 H\n0.976537 0.451587 0.651995 H\n0.048413 0.476537 0.901995 H\n0.951587 0.523463 0.401995 H\n0.150842 0.408219 0.304954 H\n0.849158 0.591781 0.804954 H\n0.908219 0.349158 0.054954 H\n0.091781 0.650842 0.554954 H\n0.591781 0.849158 0.195046 H\n0.408219 0.150842 0.695046 H\n0.349158 0.908219 0.945046 H\n0.650842 0.091781 0.445046 H\n0.168651 0.168651 0.500000 S\n0.831349 0.831349 0.000000 S\n0.668651 0.331349 0.250000 S\n0.331349 0.668651 0.750000 S\n0.877993 0.877993 0.500000 S\n0.122007 0.122007 0.000000 S\n0.377993 0.622007 0.250000 S\n0.622007 0.377993 0.750000 S\n0.849192 0.184686 0.378539 S\n0.150808 0.815314 0.878539 S\n0.684686 0.650808 0.128539 S\n0.315314 0.349192 0.628539 S\n0.815314 0.150808 0.121461 S\n0.184686 0.849192 0.621461 S\n0.650808 0.684686 0.871461 S\n0.349192 0.315314 0.371461 S\n0.191042 0.862516 0.374769 S\n0.808958 0.137484 0.874769 S\n0.362516 0.308958 0.124769 S\n0.637484 0.691042 0.624769 S\n0.137484 0.808958 0.125231 S\n0.862516 0.191042 0.625231 S\n0.308958 0.362516 0.875231 S\n0.691042 0.637484 0.375231 S\n0.559849 0.955577 0.332317 N\n0.440151 0.044423 0.832317 N\n0.455577 0.940151 0.082317 N\n0.544423 0.059849 0.582317 N\n0.044423 0.440151 0.167683 N\n0.955577 0.559849 0.667683 N\n0.940151 0.455577 0.917683 N\n0.059849 0.544423 0.417683 N\n0.275622 0.098652 0.234402 N\n0.724378 0.901348 0.734402 N\n0.598652 0.224378 0.984402 N\n0.401348 0.775622 0.484402 N\n0.901348 0.724378 0.265598 N\n0.098652 0.275622 0.765598 N\n0.224378 0.598652 0.015598 N\n0.775622 0.401348 0.515598 N\n0.958752 0.041248 0.250000 O\n0.041248 0.958752 0.750000 O\n0.541248 0.541248 0.000000 O\n0.458752 0.458752 0.500000 O\n0.050510 0.430893 0.287874 O\n0.949490 0.569107 0.787874 O\n0.930893 0.449490 0.037874 O\n0.069107 0.550510 0.537874 O\n0.569107 0.949490 0.212126 O\n0.430893 0.050510 0.712126 O\n0.449490 0.930893 0.962126 O\n0.550510 0.069107 0.462126 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Sn",
"density": 2.0398188839997986,
"density_atomic": 0.08174512871756597,
"volume": 1810.5054371049846,
"volume_molar": 7.366972019588881,
"formula_full": "Sn8 H88 S24 N16 O12",
"formula_reduced": "Sn2H22S6N4O3",
"formula_anonymous": "A2B3C4D6E22",
"energy": -727.66535125,
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"updated_at": "2021-11-28T01:37:44.581000Z",
"spacegroup": 92
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
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"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
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"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
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"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-558968",
"created_at": "2022-09-04T14:41:50.062482Z",
"structure_string": "Mn8 P8 C48 S4 O32 F48\n1.0\n8.812323 0.000000 0.000000\n0.000000 12.617871 0.000000\n0.000000 0.000000 21.550448\nMn P C S O F\n8 8 48 4 32 48\ndirect\n0.724724 0.027162 0.406729 Mn\n0.241216 0.842536 0.658500 Mn\n0.275276 0.527162 0.593271 Mn\n0.775276 0.027162 0.906729 Mn\n0.741216 0.342536 0.841500 Mn\n0.758784 0.342536 0.341500 Mn\n0.224724 0.527162 0.093271 Mn\n0.258784 0.842536 0.158500 Mn\n0.744390 0.167107 0.977118 P\n0.762669 0.154869 0.323999 P\n0.737331 0.154869 0.823999 P\n0.755610 0.167107 0.477118 P\n0.237331 0.654869 0.676001 P\n0.244390 0.667107 0.522882 P\n0.262669 0.654869 0.176001 P\n0.255610 0.667107 0.022882 P\n0.557025 0.117738 0.779339 C\n0.952965 0.339564 0.834983 C\n0.452965 0.839564 0.665017 C\n0.804299 0.931766 0.970274 C\n0.695701 0.931766 0.470274 C\n0.300393 0.417395 0.649177 C\n0.750568 0.486366 0.355029 C\n0.442975 0.617738 0.220661 C\n0.942975 0.117738 0.279339 C\n0.374769 0.622721 0.742800 C\n0.625231 0.122721 0.257200 C\n0.210008 0.871477 0.740878 C\n0.966269 0.347322 0.360391 C\n0.869946 0.156323 0.050199 C\n0.199607 0.417395 0.149177 C\n0.516085 0.056800 0.405764 C\n0.547035 0.339564 0.334983 C\n0.125231 0.622721 0.242800 C\n0.369946 0.656323 0.449801 C\n0.699607 0.917395 0.350823 C\n0.551857 0.161753 0.019695 C\n0.130054 0.656323 0.949801 C\n0.249432 0.986366 0.644971 C\n0.051857 0.661753 0.480305 C\n0.195701 0.431766 0.029726 C\n0.033731 0.847322 0.639609 C\n0.431800 0.495090 0.091971 C\n0.568200 0.995090 0.908029 C\n0.057025 0.617738 0.720661 C\n0.710008 0.371477 0.759122 C\n0.800393 0.917395 0.850823 C\n0.448143 0.661753 0.980305 C\n0.016085 0.556800 0.094236 C\n0.250568 0.986366 0.144971 C\n0.630054 0.156323 0.550199 C\n0.983915 0.056800 0.905764 C\n0.304299 0.431766 0.529726 C\n0.749432 0.486366 0.855029 C\n0.466269 0.847322 0.139609 C\n0.047035 0.839564 0.165017 C\n0.948143 0.161753 0.519695 C\n0.874769 0.122721 0.757200 C\n0.533731 0.347322 0.860391 C\n0.789992 0.371477 0.259122 C\n0.483915 0.556800 0.594236 C\n0.289992 0.871477 0.240878 C\n0.068200 0.495090 0.591971 C\n0.931800 0.995090 0.408029 C\n0.722507 0.320406 0.452534 S\n0.777493 0.320406 0.952534 S\n0.222507 0.820406 0.047466 S\n0.277493 0.820406 0.547466 S\n0.416319 0.341634 0.332655 O\n0.583681 0.841634 0.667345 O\n0.311824 0.896048 0.291875 O\n0.613106 0.570842 0.593468 O\n0.556735 0.468070 0.090834 O\n0.908555 0.857699 0.625329 O\n0.916319 0.841634 0.167345 O\n0.188176 0.896048 0.791875 O\n0.811824 0.396048 0.208125 O\n0.091445 0.357699 0.374671 O\n0.443265 0.968070 0.909166 O\n0.186346 0.344274 0.180919 O\n0.753429 0.577511 0.860744 O\n0.246571 0.077511 0.139256 O\n0.822408 0.867741 0.007878 O\n0.083681 0.341634 0.832655 O\n0.113106 0.070842 0.906532 O\n0.177592 0.367741 0.992122 O\n0.813654 0.844274 0.819081 O\n0.886894 0.570842 0.093468 O\n0.056735 0.968070 0.409166 O\n0.313654 0.344274 0.680919 O\n0.943265 0.468070 0.590834 O\n0.322408 0.367741 0.492122 O\n0.386894 0.070842 0.406532 O\n0.677592 0.867741 0.507878 O\n0.688176 0.396048 0.708125 O\n0.746571 0.577511 0.360744 O\n0.408555 0.357699 0.874671 O\n0.686346 0.844274 0.319081 O\n0.591445 0.857699 0.125329 O\n0.253429 0.077511 0.639256 O\n0.483418 0.139428 0.532816 F\n0.983418 0.639428 0.967184 F\n0.020422 0.123364 0.779095 F\n0.479578 0.123364 0.279095 F\n0.458113 0.729911 0.931774 F\n0.044275 0.511286 0.731836 F\n0.367108 0.745217 0.414504 F\n0.432749 0.146075 0.813319 F\n0.440091 0.187231 0.978666 F\n0.059909 0.187231 0.478666 F\n0.369279 0.694481 0.789933 F\n0.046230 0.667185 0.776600 F\n0.172869 0.573419 0.913204 F\n0.041887 0.729911 0.431774 F\n0.630721 0.194481 0.210067 F\n0.850825 0.025494 0.731214 F\n0.327131 0.573419 0.413204 F\n0.149175 0.525494 0.268786 F\n0.953770 0.167185 0.223400 F\n0.520422 0.623364 0.720905 F\n0.940091 0.687231 0.521334 F\n0.632892 0.245217 0.585496 F\n0.021823 0.562386 0.458376 F\n0.559909 0.687231 0.021334 F\n0.955725 0.011286 0.268164 F\n0.521823 0.062386 0.041624 F\n0.867108 0.245217 0.085496 F\n0.516582 0.639428 0.467184 F\n0.478177 0.562386 0.958376 F\n0.649175 0.025494 0.231214 F\n0.978177 0.062386 0.541624 F\n0.869279 0.194481 0.710067 F\n0.453770 0.667185 0.276600 F\n0.827131 0.073419 0.086796 F\n0.672869 0.073419 0.586796 F\n0.541887 0.229911 0.068226 F\n0.979578 0.623364 0.220905 F\n0.130721 0.694481 0.289933 F\n0.350825 0.525494 0.768786 F\n0.932749 0.646075 0.686681 F\n0.544275 0.011286 0.768164 F\n0.546230 0.167185 0.723400 F\n0.067251 0.146075 0.313319 F\n0.016582 0.139428 0.032816 F\n0.132892 0.745217 0.914504 F\n0.958113 0.229911 0.568226 F\n0.567251 0.646075 0.186681 F\n0.455725 0.511286 0.231836 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Mn",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Mn-O-P-S",
"density": 1.9513926684521299,
"density_atomic": 0.0617630767496389,
"volume": 2396.253680818537,
"volume_molar": 9.750389839565772,
"formula_full": "Mn8 P8 C48 S4 O32 F48",
"formula_reduced": "Mn2P2C12S(O2F3)4",
"formula_anonymous": "AB2C2D8E12F12",
"energy": -1008.59431615,
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"energy_above_hull": null,
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"energy_uncorrected": -949.07831615,
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"total_magnetization": 0.0004002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.067000Z",
"spacegroup": 33
},
{
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{
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{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.87762504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
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"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
}
]
}