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{
"id": "mp-1076894",
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"structure_string": "K20 Na12 Nb28 W4 O80\n1.0\n-0.010455 -0.001077 11.581988\n11.762420 -0.019971 -0.009850\n-5.902199 15.717698 -5.788436\nK Na Nb W O\n20 12 28 4 80\ndirect\n0.305920 0.061009 0.113296 K\n0.304704 0.564725 0.108168 K\n0.797629 0.060124 0.104555 K\n0.812301 0.558878 0.116879 K\n0.813542 0.574495 0.622198 K\n0.204864 0.935106 0.396197 K\n0.196111 0.931433 0.880520 K\n0.698132 0.442725 0.389223 K\n0.687698 0.425094 0.882784 K\n0.692000 0.931373 0.382146 K\n0.690852 0.921903 0.876805 K\n0.047675 0.292407 0.107198 K\n0.059945 0.789907 0.105815 K\n0.556297 0.305696 0.114508 K\n0.559807 0.802845 0.118959 K\n0.443369 0.200529 0.387027 K\n0.453871 0.712766 0.394590 K\n0.447496 0.707322 0.890265 K\n0.948883 0.694031 0.385146 K\n0.941504 0.697281 0.879123 K\n0.298519 0.078213 0.604526 Na\n0.303622 0.571871 0.604188 Na\n0.802936 0.068165 0.598870 Na\n0.203992 0.438437 0.406213 Na\n0.195673 0.433310 0.897730 Na\n0.046171 0.279091 0.605259 Na\n0.061116 0.793745 0.609308 Na\n0.551313 0.284225 0.600860 Na\n0.555249 0.789672 0.608202 Na\n0.443328 0.214364 0.896892 Na\n0.955716 0.221045 0.407298 Na\n0.945388 0.216446 0.897690 Na\n0.006425 0.000364 0.502052 Nb\n0.009359 0.503318 0.505288 Nb\n0.509138 0.003987 0.506488 Nb\n0.500252 0.500427 0.997753 Nb\n0.507325 0.502816 0.503921 Nb\n0.248496 0.247557 0.997172 Nb\n0.256655 0.255005 0.504699 Nb\n0.260496 0.752398 0.505323 Nb\n0.746060 0.244249 0.995250 Nb\n0.757364 0.251404 0.502393 Nb\n0.751557 0.743651 0.996615 Nb\n0.760272 0.752273 0.504106 Nb\n0.093916 0.082452 0.253394 Nb\n0.084689 0.085857 0.745884 Nb\n0.147150 0.573709 0.254674 Nb\n0.137402 0.566770 0.748966 Nb\n0.626686 0.104049 0.251431 Nb\n0.581769 0.081269 0.745068 Nb\n0.606413 0.597993 0.251325 Nb\n0.592556 0.566606 0.744182 Nb\n0.344218 0.419049 0.254097 Nb\n0.340694 0.424877 0.746502 Nb\n0.358891 0.907012 0.250956 Nb\n0.372456 0.928041 0.744848 Nb\n0.872232 0.397713 0.252105 Nb\n0.858802 0.395944 0.746258 Nb\n0.894829 0.930122 0.253652 Nb\n0.875005 0.937286 0.747677 Nb\n0.998613 0.996057 0.995488 W\n0.000776 0.495254 0.997488 W\n0.500006 0.998920 0.995919 W\n0.250917 0.746845 0.995159 W\n0.126093 0.125828 0.499792 O\n0.121359 0.121895 0.994400 O\n0.133852 0.622487 0.499411 O\n0.123702 0.613657 0.980714 O\n0.630275 0.127228 0.501355 O\n0.622515 0.126480 0.989243 O\n0.632291 0.630730 0.504928 O\n0.627456 0.621314 0.999991 O\n0.127723 0.364205 0.996073 O\n0.135380 0.379456 0.508334 O\n0.124505 0.874202 0.998076 O\n0.139631 0.880876 0.515081 O\n0.619295 0.371309 0.996354 O\n0.635262 0.380682 0.512559 O\n0.635687 0.867559 0.003402 O\n0.639313 0.888793 0.516535 O\n0.377292 0.128789 0.502055 O\n0.367916 0.128840 0.991679 O\n0.380538 0.622153 0.499544 O\n0.376164 0.618332 0.993271 O\n0.876148 0.121396 0.489271 O\n0.869242 0.117101 0.987764 O\n0.885802 0.628299 0.503250 O\n0.868815 0.624014 0.994634 O\n0.370928 0.371287 0.995391 O\n0.381135 0.379394 0.507964 O\n0.377525 0.874157 0.005529 O\n0.389624 0.882205 0.515421 O\n0.869479 0.365407 0.999623 O\n0.891277 0.380505 0.514640 O\n0.874587 0.870284 0.996410 O\n0.884962 0.879042 0.506097 O\n0.059053 0.071810 0.137602 O\n0.055720 0.089556 0.633262 O\n0.087305 0.575722 0.141112 O\n0.094634 0.593122 0.643318 O\n0.569512 0.086300 0.133715 O\n0.565904 0.102693 0.640232 O\n0.561554 0.562584 0.128412 O\n0.569273 0.582375 0.636385 O\n0.442259 0.424404 0.367820 O\n0.431407 0.432287 0.859704 O\n0.437941 0.933965 0.374881 O\n0.436317 0.915437 0.852953 O\n0.938580 0.419248 0.373452 O\n0.924072 0.399859 0.859694 O\n0.954551 0.909950 0.361724 O\n0.937627 0.917829 0.854485 O\n0.311208 0.314691 0.136120 O\n0.320111 0.305299 0.635627 O\n0.311887 0.809925 0.132832 O\n0.341034 0.793719 0.641304 O\n0.812605 0.301677 0.129407 O\n0.834300 0.283618 0.633968 O\n0.841541 0.809717 0.142190 O\n0.848137 0.808105 0.644358 O\n0.185710 0.196025 0.366526 O\n0.175339 0.185067 0.860644 O\n0.200371 0.693887 0.368665 O\n0.196505 0.691823 0.855507 O\n0.688184 0.206781 0.372018 O\n0.673090 0.184200 0.858109 O\n0.687757 0.691129 0.375389 O\n0.675122 0.671996 0.862127 O\n0.482932 0.024122 0.254084 O\n0.409796 0.096667 0.746965 O\n0.447513 0.554702 0.252833 O\n0.420363 0.571796 0.737077 O\n0.929466 0.105707 0.264277 O\n0.911942 0.103733 0.747542 O\n0.982533 0.520874 0.252639 O\n0.968583 0.521174 0.747768 O\n0.181232 0.409574 0.265546 O\n0.168675 0.396176 0.747652 O\n0.196250 0.944474 0.253875 O\n0.197214 0.956177 0.733474 O\n0.737100 0.490299 0.253696 O\n0.686817 0.425615 0.733079 O\n0.731450 0.978956 0.253933 O\n0.698714 0.955743 0.734655 O\n",
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"elements": [
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"formula_full": "K20 Na12 Nb28 W4 O80",
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"updated_at": "2021-11-28T01:38:01.428000Z",
"spacegroup": 1
},
{
"id": "mp-561845",
"created_at": "2022-09-04T14:47:14.793754Z",
"structure_string": "Yb12 Au24 F108\n1.0\n9.332647 0.000000 0.000000\n0.000000 11.356031 0.000000\n0.000000 0.000000 22.222093\nYb Au F\n12 24 108\ndirect\n0.042459 0.404524 0.915451 Yb\n0.542459 0.095476 0.915451 Yb\n0.314973 0.000000 0.750000 Yb\n0.957541 0.404524 0.415451 Yb\n0.042459 0.595476 0.584549 Yb\n0.457541 0.095476 0.415451 Yb\n0.685027 0.000000 0.250000 Yb\n0.957541 0.595476 0.084549 Yb\n0.814973 0.500000 0.750000 Yb\n0.542459 0.904524 0.584549 Yb\n0.185027 0.500000 0.250000 Yb\n0.457541 0.904524 0.084549 Yb\n0.660520 0.609552 0.490781 Au\n0.861901 0.286826 0.171195 Au\n0.160520 0.109552 0.009219 Au\n0.932697 0.926023 0.664885 Au\n0.339480 0.390448 0.509219 Au\n0.567303 0.573977 0.164885 Au\n0.638099 0.213174 0.671195 Au\n0.861901 0.713174 0.328805 Au\n0.138099 0.286826 0.671195 Au\n0.361901 0.213174 0.171195 Au\n0.138099 0.713174 0.828805 Au\n0.067303 0.926023 0.164885 Au\n0.932697 0.073977 0.835115 Au\n0.432697 0.426023 0.835115 Au\n0.660520 0.390448 0.009219 Au\n0.339480 0.609552 0.990781 Au\n0.432697 0.573977 0.664885 Au\n0.160520 0.890448 0.490781 Au\n0.638099 0.786826 0.828805 Au\n0.567303 0.426023 0.335115 Au\n0.839480 0.890448 0.990781 Au\n0.839480 0.109552 0.509219 Au\n0.361901 0.786826 0.328805 Au\n0.067303 0.073977 0.335115 Au\n0.913115 0.394153 0.106051 F\n0.221630 0.285142 0.119242 F\n0.507474 0.415075 0.066908 F\n0.267615 0.880005 0.152332 F\n0.303036 0.318599 0.236219 F\n0.631136 0.525794 0.677218 F\n0.992526 0.084925 0.566908 F\n0.003641 0.358461 0.224412 F\n0.868864 0.025794 0.322782 F\n0.278370 0.214858 0.619242 F\n0.696964 0.681401 0.763781 F\n0.267615 0.119995 0.347668 F\n0.997169 0.221680 0.871021 F\n0.191541 0.634338 0.051521 F\n0.921301 0.261555 0.488157 F\n0.691541 0.134338 0.448479 F\n0.421301 0.761555 0.011843 F\n0.578699 0.761555 0.511843 F\n0.002831 0.221680 0.371021 F\n0.078699 0.738445 0.511843 F\n0.502831 0.721680 0.128979 F\n0.761006 0.956927 0.532788 F\n0.996359 0.358461 0.724412 F\n0.221630 0.714858 0.380758 F\n0.131136 0.025794 0.822782 F\n0.997169 0.778320 0.628979 F\n0.308459 0.134338 0.948479 F\n0.278370 0.785142 0.880758 F\n0.196964 0.818599 0.763781 F\n0.372501 0.575107 0.800288 F\n0.767615 0.380005 0.347668 F\n0.778370 0.285142 0.619242 F\n0.086885 0.394153 0.606051 F\n0.918447 0.550007 0.664976 F\n0.086885 0.605847 0.893949 F\n0.913115 0.605847 0.393949 F\n0.413115 0.105847 0.106051 F\n0.196964 0.181401 0.736219 F\n0.767615 0.619995 0.152332 F\n0.418447 0.050007 0.835024 F\n0.503641 0.858461 0.275588 F\n0.081553 0.550007 0.164976 F\n0.497169 0.278320 0.871021 F\n0.261006 0.543073 0.532788 F\n0.232385 0.380005 0.847668 F\n0.808459 0.365662 0.948479 F\n0.761006 0.043073 0.967212 F\n0.721630 0.785142 0.380758 F\n0.238994 0.043073 0.467212 F\n0.127499 0.924893 0.300288 F\n0.496359 0.141539 0.724412 F\n0.500000 0.000000 0.000000 F\n0.778370 0.714858 0.880758 F\n0.631136 0.474206 0.822782 F\n0.492526 0.415075 0.566908 F\n0.238994 0.956927 0.032788 F\n0.696964 0.318599 0.736219 F\n0.007474 0.084925 0.066908 F\n0.131136 0.974206 0.677218 F\n0.803036 0.818599 0.263781 F\n0.738994 0.543073 0.032788 F\n0.992526 0.915075 0.933092 F\n0.502831 0.278320 0.371021 F\n0.003641 0.641539 0.275588 F\n0.691541 0.865662 0.051521 F\n0.803036 0.181401 0.236219 F\n0.732385 0.880005 0.652332 F\n0.578699 0.238445 0.988157 F\n0.507474 0.584925 0.433092 F\n0.372501 0.424893 0.699712 F\n0.308459 0.865662 0.551521 F\n0.368864 0.525794 0.177218 F\n0.868864 0.974206 0.177218 F\n0.421301 0.238445 0.488157 F\n0.808459 0.634338 0.551521 F\n0.872501 0.075107 0.699712 F\n0.368864 0.474206 0.322782 F\n0.732385 0.119995 0.847668 F\n0.261006 0.456927 0.967212 F\n0.996359 0.641539 0.775588 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.586885 0.105847 0.606051 F\n0.232385 0.619995 0.652332 F\n0.627499 0.424893 0.199712 F\n0.581553 0.050007 0.335024 F\n0.002831 0.778320 0.128979 F\n0.418447 0.949993 0.664976 F\n0.497169 0.721680 0.628979 F\n0.627499 0.575107 0.300288 F\n0.496359 0.858461 0.775588 F\n0.127499 0.075107 0.199712 F\n0.007474 0.915075 0.433092 F\n0.581553 0.949993 0.164976 F\n0.586885 0.894153 0.893949 F\n0.503641 0.141539 0.224412 F\n0.738994 0.456927 0.467212 F\n0.000000 0.500000 0.500000 F\n0.081553 0.449993 0.335024 F\n0.918447 0.449993 0.835024 F\n0.921301 0.738445 0.011843 F\n0.872501 0.924893 0.800288 F\n0.413115 0.894153 0.393949 F\n0.492526 0.584925 0.933092 F\n0.721630 0.214858 0.119242 F\n0.191541 0.365662 0.448479 F\n0.303036 0.681401 0.263781 F\n0.078699 0.261555 0.988157 F\n",
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},
{
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"structure_string": "Ag8 H64 C16 S16 N32 Cl8\n1.0\n6.129217 0.000000 0.000000\n0.000000 8.555988 0.000000\n-1.997600 0.000000 37.190603\nAg H C S N Cl\n8 64 16 16 32 8\ndirect\n0.716761 0.811763 0.591380 Ag\n0.283239 0.311763 0.908620 Ag\n0.283239 0.188237 0.408620 Ag\n0.716761 0.688237 0.091380 Ag\n0.399102 0.752909 0.657856 Ag\n0.600898 0.252909 0.842144 Ag\n0.600898 0.247091 0.342144 Ag\n0.399102 0.747091 0.157856 Ag\n0.326659 0.963129 0.794073 H\n0.673341 0.463129 0.705927 H\n0.673341 0.036871 0.205927 H\n0.326659 0.536871 0.294073 H\n0.600138 0.968151 0.782723 H\n0.399862 0.468151 0.717277 H\n0.399862 0.031849 0.217277 H\n0.600138 0.531849 0.282723 H\n0.060950 0.871444 0.755005 H\n0.939050 0.371444 0.744995 H\n0.939050 0.128556 0.244995 H\n0.060950 0.628556 0.255005 H\n0.120123 0.801320 0.712519 H\n0.879877 0.301320 0.787481 H\n0.879877 0.198680 0.287481 H\n0.120123 0.698680 0.212519 H\n0.017293 0.472522 0.579051 H\n0.982707 0.972522 0.920949 H\n0.982707 0.527478 0.420949 H\n0.017293 0.027478 0.079051 H\n0.114551 0.498685 0.623824 H\n0.885449 0.998685 0.876176 H\n0.885449 0.501315 0.376176 H\n0.114551 0.001315 0.123824 H\n0.264922 0.461169 0.532154 H\n0.735078 0.961169 0.967846 H\n0.735078 0.538831 0.467846 H\n0.264922 0.038831 0.032154 H\n0.533725 0.524379 0.542297 H\n0.466275 0.024379 0.957703 H\n0.466275 0.475621 0.457703 H\n0.533725 0.975621 0.042297 H\n0.869727 0.276565 0.651153 H\n0.130273 0.776565 0.848847 H\n0.130273 0.723435 0.348847 H\n0.869727 0.223435 0.151153 H\n0.755326 0.130102 0.622353 H\n0.244674 0.630102 0.877647 H\n0.244674 0.869898 0.377647 H\n0.755326 0.369898 0.122353 H\n0.200464 0.249674 0.678352 H\n0.799536 0.749674 0.821648 H\n0.799536 0.750326 0.321648 H\n0.200464 0.250326 0.178352 H\n0.351160 0.073145 0.675282 H\n0.648840 0.573145 0.824718 H\n0.648840 0.926855 0.324718 H\n0.351160 0.426855 0.175282 H\n0.777496 0.243753 0.490902 H\n0.222504 0.743753 0.009098 H\n0.222504 0.756247 0.509098 H\n0.777496 0.256247 0.990902 H\n0.503899 0.209612 0.500282 H\n0.496101 0.709612 0.999718 H\n0.496101 0.790388 0.499718 H\n0.503899 0.290388 0.000282 H\n0.054432 0.154404 0.527249 H\n0.945568 0.654404 0.972751 H\n0.945568 0.845596 0.472751 H\n0.054432 0.345596 0.027249 H\n0.008734 0.051954 0.566900 H\n0.991266 0.551954 0.933100 H\n0.991266 0.948046 0.433100 H\n0.008734 0.448046 0.066900 H\n0.383704 0.883471 0.743454 C\n0.616296 0.383471 0.756546 C\n0.616296 0.116529 0.256546 C\n0.383704 0.616529 0.243454 C\n0.344959 0.513749 0.585603 C\n0.655041 0.013749 0.914397 C\n0.655041 0.486251 0.414397 C\n0.344959 0.986251 0.085603 C\n0.055109 0.079597 0.646889 C\n0.944891 0.579596 0.853111 C\n0.944891 0.920404 0.353111 C\n0.055109 0.420403 0.146889 C\n0.731995 0.127094 0.538080 C\n0.268005 0.627094 0.961920 C\n0.268005 0.872906 0.461920 C\n0.731995 0.372906 0.038080 C\n0.580151 0.863446 0.712543 S\n0.419849 0.363446 0.787457 S\n0.419849 0.136554 0.287457 S\n0.580151 0.636554 0.212543 S\n0.560894 0.559924 0.616096 S\n0.439106 0.059924 0.883904 S\n0.439106 0.440076 0.383904 S\n0.560894 0.940076 0.116096 S\n0.077907 0.897567 0.627133 S\n0.922093 0.397567 0.872867 S\n0.922093 0.102433 0.372867 S\n0.077907 0.602433 0.127133 S\n0.540893 0.057239 0.566287 S\n0.459107 0.557239 0.933713 S\n0.459107 0.942761 0.433713 S\n0.540893 0.442761 0.066287 S\n0.443093 0.933706 0.776601 N\n0.556907 0.433706 0.723399 N\n0.556907 0.066294 0.223399 N\n0.443093 0.566294 0.276601 N\n0.172171 0.851816 0.736103 N\n0.827829 0.351816 0.763897 N\n0.827829 0.148184 0.263897 N\n0.172171 0.648184 0.236103 N\n0.145783 0.487585 0.597108 N\n0.854217 0.987585 0.902892 N\n0.854217 0.512415 0.402892 N\n0.145783 0.012415 0.097108 N\n0.381892 0.498149 0.550937 N\n0.618108 0.998149 0.949063 N\n0.618108 0.501851 0.449063 N\n0.381892 0.001851 0.050937 N\n0.874227 0.165529 0.640938 N\n0.125773 0.665529 0.859062 N\n0.125773 0.834471 0.359062 N\n0.874227 0.334471 0.140938 N\n0.217673 0.139291 0.667888 N\n0.782327 0.639291 0.832112 N\n0.782327 0.860709 0.332112 N\n0.217673 0.360709 0.167888 N\n0.665863 0.201775 0.507929 N\n0.334137 0.701775 0.992071 N\n0.334137 0.798225 0.492071 N\n0.665863 0.298225 0.007929 N\n0.948142 0.114171 0.545321 N\n0.051858 0.614171 0.954679 N\n0.051858 0.885829 0.454679 N\n0.948142 0.385829 0.045321 N\n0.841801 0.671779 0.525362 Cl\n0.158199 0.171779 0.974638 Cl\n0.158199 0.328221 0.474638 Cl\n0.841801 0.828221 0.025362 Cl\n0.051961 0.491347 0.684394 Cl\n0.948039 0.991347 0.815606 Cl\n0.948039 0.508653 0.315606 Cl\n0.051961 0.008653 0.184394 Cl\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 2.0131709213225357,
"density_atomic": 0.07383361079055227,
"volume": 1950.3312713296991,
"volume_molar": 8.15636766984528,
"formula_full": "Ag8 H64 C16 S16 N32 Cl8",
"formula_reduced": "AgH8C2S2N4Cl",
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"energy": -800.671885,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.404000Z",
"spacegroup": 14
},
{
"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
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"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
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"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
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"band_gap": 0.0,
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"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-569770",
"created_at": "2022-09-04T14:42:24.493090Z",
"structure_string": "Si16 H96 C32\n1.0\n10.655335 0.000000 0.000000\n0.284474 10.667415 0.000000\n0.287416 3.392115 14.355913\nSi H C\n16 96 32\ndirect\n0.952487 0.794871 0.999869 Si\n0.650599 0.417091 0.604440 Si\n0.134008 0.886971 0.917351 Si\n0.047513 0.205129 0.000131 Si\n0.291564 0.727501 0.907998 Si\n0.206659 0.048260 0.989502 Si\n0.195788 0.244270 0.428123 Si\n0.520253 0.282550 0.541083 Si\n0.793341 0.951740 0.010498 Si\n0.865992 0.113029 0.082649 Si\n0.320156 0.378385 0.497186 Si\n0.479747 0.717450 0.458917 Si\n0.679844 0.621615 0.502814 Si\n0.708436 0.272499 0.092002 Si\n0.349401 0.582909 0.395560 Si\n0.804212 0.755730 0.571877 Si\n0.382150 0.679302 0.620020 H\n0.907549 0.667000 0.162615 H\n0.225084 0.300252 0.657680 H\n0.447463 0.653392 0.236221 H\n0.791342 0.641581 0.968744 H\n0.297427 0.800436 0.540273 H\n0.687156 0.816575 0.153317 H\n0.347515 0.906949 0.108137 H\n0.634208 0.856937 0.654424 H\n0.016042 0.041265 0.788156 H\n0.895866 0.885698 0.422056 H\n0.136284 0.433126 0.593756 H\n0.591191 0.443062 0.978233 H\n0.701802 0.719305 0.730192 H\n0.640002 0.488023 0.755957 H\n0.417955 0.856874 0.774396 H\n0.056156 0.405010 0.321608 H\n0.421953 0.073389 0.913994 H\n0.983958 0.958735 0.211844 H\n0.852508 0.437056 0.128965 H\n0.756636 0.961461 0.453449 H\n0.304871 0.536939 0.836444 H\n0.617850 0.320698 0.379980 H\n0.312844 0.183425 0.846683 H\n0.945254 0.105436 0.244389 H\n0.695129 0.463061 0.163556 H\n0.720031 0.540769 0.355510 H\n0.898711 0.970965 0.512256 H\n0.978988 0.257299 0.365089 H\n0.856551 0.313575 0.569523 H\n0.477318 0.872701 0.882621 H\n0.374029 0.215583 0.949935 H\n0.133466 0.279887 0.136846 H\n0.792580 0.230468 0.678126 H\n0.298198 0.280695 0.269808 H\n0.558387 0.162932 0.414015 H\n0.243364 0.038539 0.546551 H\n0.789664 0.338840 0.232715 H\n0.489125 0.498611 0.705418 H\n0.007399 0.630942 0.563390 H\n0.958605 0.237269 0.838425 H\n0.143449 0.686425 0.430477 H\n0.104134 0.114302 0.577944 H\n0.447522 0.057039 0.609396 H\n0.041395 0.762731 0.161575 H\n0.365792 0.143063 0.345576 H\n0.441613 0.837068 0.585985 H\n0.774916 0.699748 0.342320 H\n0.055051 0.408381 0.058824 H\n0.147492 0.562944 0.871035 H\n0.992601 0.369058 0.436610 H\n0.552537 0.346608 0.763779 H\n0.258405 0.585291 0.067892 H\n0.054431 0.618514 0.121481 H\n0.208658 0.358419 0.031256 H\n0.625971 0.784417 0.050065 H\n0.092451 0.333000 0.837385 H\n0.130694 0.621310 0.330596 H\n0.588519 0.086396 0.662854 H\n0.411481 0.913604 0.337146 H\n0.171458 0.011152 0.751752 H\n0.210336 0.661160 0.767285 H\n0.863716 0.566874 0.406244 H\n0.943844 0.594990 0.678392 H\n0.380762 0.694627 0.068209 H\n0.054746 0.894564 0.755611 H\n0.944949 0.591619 0.941176 H\n0.194076 0.916931 0.154976 H\n0.021012 0.742701 0.634911 H\n0.297597 0.047067 0.145875 H\n0.552478 0.942961 0.390604 H\n0.510875 0.501389 0.294582 H\n0.408809 0.556938 0.021767 H\n0.207420 0.769532 0.321874 H\n0.619238 0.305373 0.931791 H\n0.828542 0.988848 0.248248 H\n0.866534 0.720113 0.863154 H\n0.522682 0.127299 0.117379 H\n0.490266 0.269982 0.157012 H\n0.805924 0.083069 0.845024 H\n0.578047 0.926611 0.086006 H\n0.702573 0.199564 0.459727 H\n0.741595 0.414709 0.932108 H\n0.582045 0.143126 0.225604 H\n0.509734 0.730018 0.842988 H\n0.652485 0.093051 0.891863 H\n0.279969 0.459231 0.644490 H\n0.783920 0.866427 0.702825 H\n0.101289 0.029035 0.487744 H\n0.945569 0.381486 0.878519 H\n0.869306 0.378690 0.669404 H\n0.443209 0.149361 0.695359 H\n0.702403 0.952933 0.854125 H\n0.556791 0.850639 0.304641 H\n0.216080 0.133573 0.297175 H\n0.359998 0.511977 0.244043 H\n0.502195 0.870441 0.363987 C\n0.041857 0.327275 0.384040 C\n0.497805 0.129559 0.636013 C\n0.089491 0.966174 0.791443 C\n0.423914 0.560030 0.282118 C\n0.232470 0.611706 0.839340 C\n0.341498 0.138620 0.918253 C\n0.767530 0.388294 0.160660 C\n0.232281 0.394727 0.608732 C\n0.607727 0.237361 0.439066 C\n0.842065 0.907312 0.481174 C\n0.658502 0.861380 0.081747 C\n0.007101 0.297472 0.877196 C\n0.910509 0.033826 0.208557 C\n0.722863 0.803787 0.674105 C\n0.562770 0.195540 0.153748 C\n0.958143 0.672725 0.615960 C\n0.882080 0.676150 0.937174 C\n0.992899 0.702528 0.122804 C\n0.767719 0.605273 0.391268 C\n0.192922 0.673325 0.367133 C\n0.277137 0.196213 0.325895 C\n0.576086 0.439970 0.717882 C\n0.807078 0.326675 0.632867 C\n0.392273 0.762639 0.560934 C\n0.661241 0.367402 0.972410 C\n0.338759 0.632598 0.027590 C\n0.732990 0.027301 0.889039 C\n0.437230 0.804460 0.846252 C\n0.117920 0.323850 0.062826 C\n0.267010 0.972699 0.110961 C\n0.157935 0.092688 0.518826 C\n",
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"elements": [
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"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9468814049278537,
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"volume": 1631.763134307367,
"volume_molar": 6.824102279012327,
"formula_full": "Si16 H96 C32",
"formula_reduced": "Si(H3C)2",
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"energy": -734.28708664,
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"spacegroup": 2
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.768090725100312,
"density_atomic": 0.07336318660440144,
"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
"energy_per_atom": -7.946301751319445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.27545219,
"band_gap": 0.0131999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-1200340",
"created_at": "2022-09-04T14:42:26.962385Z",
"structure_string": "Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.485206425651182,
"density_atomic": 0.09315990623976186,
"volume": 1545.729335851767,
"volume_molar": 6.4643053037226785,
"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
"formula_reduced": "MoH20C7NClO6",
"formula_anonymous": "ABCD6E7F20",
"energy": -805.5073640100001,
"energy_per_atom": -5.593801138958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -772.31136401,
"band_gap": 2.6576,
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"is_magnetic": false,
"total_magnetization": 0.3149609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-1245480",
"created_at": "2022-09-04T14:42:20.270295Z",
"structure_string": "Mg54 Mo18 N72\n1.0\n15.949617 0.000180 -0.000163\n-7.974650 13.812877 -0.000161\n-0.000090 -0.000157 8.977702\nMg Mo N\n54 18 72\ndirect\n0.095447 0.245666 0.878135 Mg\n0.754351 0.849771 0.878223 Mg\n0.150207 0.904584 0.878106 Mg\n0.245665 0.095446 0.378134 Mg\n0.849771 0.754348 0.378224 Mg\n0.904585 0.150207 0.378106 Mg\n0.333327 0.666670 0.078385 Mg\n0.666670 0.333327 0.578386 Mg\n0.856532 0.073404 0.051469 Mg\n0.926590 0.783120 0.051598 Mg\n0.216888 0.143495 0.051529 Mg\n0.073403 0.856532 0.551469 Mg\n0.783121 0.926590 0.551600 Mg\n0.143495 0.216888 0.551532 Mg\n0.235226 0.787570 0.251229 Mg\n0.212433 0.447666 0.251258 Mg\n0.552324 0.764764 0.251269 Mg\n0.787571 0.235229 0.751229 Mg\n0.447666 0.212433 0.751257 Mg\n0.764763 0.552323 0.751271 Mg\n0.216116 0.773682 0.951246 Mg\n0.226316 0.442448 0.951282 Mg\n0.557546 0.783868 0.951306 Mg\n0.773683 0.216115 0.451247 Mg\n0.442448 0.226315 0.451282 Mg\n0.783867 0.557546 0.451305 Mg\n0.999994 0.000015 0.195243 Mg\n0.000014 0.999993 0.695243 Mg\n0.118245 0.558611 0.464794 Mg\n0.441392 0.559657 0.464817 Mg\n0.440338 0.881734 0.464816 Mg\n0.558610 0.118247 0.964796 Mg\n0.559658 0.441393 0.964816 Mg\n0.881735 0.440337 0.964815 Mg\n0.333316 0.666662 0.614853 Mg\n0.666662 0.333316 0.114853 Mg\n0.030437 0.340315 0.567007 Mg\n0.659684 0.690117 0.566999 Mg\n0.309870 0.969568 0.566960 Mg\n0.340315 0.030437 0.067006 Mg\n0.690119 0.659686 0.066999 Mg\n0.969567 0.309870 0.066961 Mg\n0.111814 0.528006 0.777104 Mg\n0.472009 0.583824 0.777135 Mg\n0.416155 0.888178 0.777130 Mg\n0.528006 0.111813 0.277102 Mg\n0.583824 0.472010 0.277134 Mg\n0.888179 0.416157 0.277131 Mg\n0.339119 0.329539 0.853237 Mg\n0.670463 0.009554 0.853128 Mg\n0.990392 0.660865 0.853363 Mg\n0.329537 0.339117 0.353239 Mg\n0.009552 0.670461 0.353126 Mg\n0.660864 0.990392 0.353362 Mg\n0.238662 0.442323 0.606565 Mo\n0.557671 0.796333 0.606608 Mo\n0.203649 0.761354 0.606520 Mo\n0.442322 0.238662 0.106567 Mo\n0.796331 0.557671 0.106607 Mo\n0.761355 0.203650 0.106520 Mo\n0.776001 0.874106 0.243367 Mo\n0.125892 0.901929 0.243288 Mo\n0.098082 0.223991 0.243347 Mo\n0.874105 0.776000 0.743365 Mo\n0.901929 0.125890 0.743291 Mo\n0.223991 0.098082 0.743347 Mo\n0.104548 0.566267 0.103691 Mo\n0.433722 0.538276 0.103702 Mo\n0.461725 0.895449 0.103694 Mo\n0.566267 0.104548 0.603692 Mo\n0.538277 0.433724 0.603702 Mo\n0.895448 0.461724 0.603694 Mo\n0.079885 0.729696 0.562725 N\n0.270335 0.350209 0.562845 N\n0.649795 0.920129 0.562968 N\n0.729696 0.079884 0.062726 N\n0.350208 0.270335 0.062845 N\n0.920129 0.649794 0.062967 N\n0.197036 0.195434 0.819404 N\n0.804589 0.001587 0.819357 N\n0.998381 0.802918 0.819475 N\n0.195434 0.197036 0.319407 N\n0.001587 0.804588 0.319357 N\n0.802920 0.998383 0.319473 N\n0.172639 0.465365 0.454466 N\n0.534655 0.707287 0.454488 N\n0.292725 0.827388 0.454436 N\n0.465366 0.172639 0.954469 N\n0.707287 0.534656 0.954485 N\n0.827389 0.292724 0.954437 N\n0.052556 0.256029 0.409212 N\n0.744000 0.796534 0.409229 N\n0.203455 0.947488 0.409167 N\n0.256030 0.052558 0.909211 N\n0.796534 0.744001 0.909229 N\n0.947487 0.203453 0.909168 N\n0.119061 0.639437 0.275919 N\n0.360567 0.479627 0.275946 N\n0.520369 0.880940 0.275955 N\n0.639437 0.119061 0.775918 N\n0.479627 0.360568 0.775945 N\n0.880940 0.520369 0.775953 N\n0.881348 0.871925 0.160232 N\n0.128092 0.009476 0.160181 N\n0.990486 0.118642 0.160339 N\n0.871926 0.881346 0.660234 N\n0.009476 0.128093 0.660182 N\n0.118643 0.990485 0.660339 N\n0.201263 0.643654 0.646074 N\n0.356354 0.557634 0.646104 N\n0.442355 0.798717 0.646108 N\n0.643654 0.201262 0.146074 N\n0.557635 0.356356 0.146105 N\n0.798715 0.442354 0.146109 N\n0.674645 0.814747 0.098154 N\n0.185237 0.859910 0.098107 N\n0.140089 0.325333 0.098122 N\n0.814748 0.674647 0.598154 N\n0.859910 0.185238 0.598109 N\n0.325333 0.140089 0.598121 N\n0.141759 0.394355 0.763827 N\n0.605625 0.747382 0.763867 N\n0.252573 0.858244 0.763807 N\n0.394354 0.141758 0.263831 N\n0.747382 0.605625 0.263867 N\n0.858243 0.252573 0.263805 N\n0.992682 0.447871 0.110979 N\n0.552121 0.544805 0.110967 N\n0.455196 0.007318 0.110954 N\n0.447871 0.992682 0.610979 N\n0.544804 0.552120 0.610967 N\n0.007317 0.455197 0.610953 N\n0.209497 0.540708 0.080315 N\n0.459283 0.668785 0.080325 N\n0.331212 0.790513 0.080274 N\n0.540708 0.209499 0.580315 N\n0.668785 0.459283 0.580328 N\n0.790514 0.331212 0.580276 N\n0.099364 0.629644 0.931870 N\n0.370346 0.469719 0.931875 N\n0.530283 0.900633 0.931874 N\n0.629644 0.099363 0.431871 N\n0.469721 0.370346 0.431878 N\n0.900635 0.530284 0.431875 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"N"
],
"chemical_system": "Mg-Mo-N",
"density": 3.398392158496832,
"density_atomic": 0.0728048101472707,
"volume": 1977.8912919175887,
"volume_molar": 8.271624838823591,
"formula_full": "Mg54 Mo18 N72",
"formula_reduced": "Mg3MoN4",
"formula_anonymous": "AB3C4",
"energy": -993.05177089,
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"updated_at": "2021-11-28T01:35:43.894000Z",
"spacegroup": 159
},
{
"id": "mp-1076198",
"created_at": "2022-09-04T14:43:16.406619Z",
"structure_string": "Sr8 Ca24 Fe12 Co20 O80\n1.0\n-0.040781 0.007927 10.718755\n11.194135 0.012154 -0.041864\n-5.560044 15.331999 -5.327344\nSr Ca Fe Co O\n8 24 12 20 80\ndirect\n0.306980 0.562749 0.608888 Sr\n0.806569 0.063462 0.608633 Sr\n0.199649 0.438414 0.895654 Sr\n0.056291 0.292515 0.607902 Sr\n0.055469 0.795973 0.609478 Sr\n0.557598 0.297019 0.609271 Sr\n0.450385 0.205558 0.893768 Sr\n0.944546 0.201933 0.385297 Sr\n0.302300 0.067084 0.107190 Ca\n0.306969 0.066428 0.604940 Ca\n0.305883 0.567671 0.108911 Ca\n0.806614 0.069152 0.105797 Ca\n0.806332 0.564933 0.108029 Ca\n0.802910 0.566529 0.606902 Ca\n0.192321 0.431800 0.388571 Ca\n0.195827 0.930766 0.388540 Ca\n0.196633 0.932406 0.897861 Ca\n0.695234 0.433813 0.389079 Ca\n0.701228 0.434793 0.897920 Ca\n0.695399 0.930599 0.390371 Ca\n0.700035 0.935774 0.895986 Ca\n0.054089 0.293469 0.108275 Ca\n0.050999 0.791070 0.106746 Ca\n0.555635 0.294762 0.110702 Ca\n0.554142 0.788015 0.106775 Ca\n0.556873 0.789979 0.606701 Ca\n0.447076 0.208867 0.390037 Ca\n0.447547 0.709472 0.388977 Ca\n0.449826 0.712322 0.897099 Ca\n0.950177 0.211193 0.897421 Ca\n0.942562 0.703309 0.387354 Ca\n0.948824 0.711861 0.897448 Ca\n0.107995 0.088706 0.754449 Fe\n0.104978 0.596239 0.752195 Fe\n0.603620 0.090223 0.250194 Fe\n0.606026 0.089072 0.749760 Fe\n0.611787 0.598268 0.754499 Fe\n0.354490 0.410377 0.249294 Fe\n0.361553 0.412190 0.753614 Fe\n0.352414 0.908466 0.248326 Fe\n0.360042 0.908031 0.751564 Fe\n0.854954 0.412424 0.752508 Fe\n0.855998 0.904412 0.247129 Fe\n0.854484 0.906026 0.753679 Fe\n0.006410 0.000356 0.001011 Co\n0.002256 0.996621 0.494746 Co\n0.006405 0.501223 0.002772 Co\n0.999543 0.497993 0.495727 Co\n0.509213 0.001437 0.004333 Co\n0.504257 0.999329 0.495118 Co\n0.508756 0.501350 0.002972 Co\n0.504949 0.494842 0.492683 Co\n0.257232 0.251853 0.004658 Co\n0.253239 0.246461 0.495152 Co\n0.257920 0.752708 0.004625 Co\n0.255259 0.748358 0.496497 Co\n0.757807 0.251731 0.002138 Co\n0.751960 0.249070 0.494757 Co\n0.757169 0.750813 0.001783 Co\n0.752024 0.746262 0.495656 Co\n0.108556 0.092726 0.246042 Co\n0.106262 0.594660 0.248950 Co\n0.608411 0.593774 0.248267 Co\n0.855761 0.408128 0.247735 Co\n0.124818 0.111012 0.489142 O\n0.124768 0.120287 0.989169 O\n0.115377 0.612307 0.483695 O\n0.123587 0.627908 0.992990 O\n0.618675 0.116993 0.482708 O\n0.629539 0.121907 0.992328 O\n0.617904 0.616705 0.486700 O\n0.624273 0.623499 0.988525 O\n0.136372 0.383272 0.019184 O\n0.135435 0.371117 0.503697 O\n0.138615 0.883861 0.016574 O\n0.141776 0.870571 0.505637 O\n0.640365 0.384503 0.017499 O\n0.640995 0.379618 0.510690 O\n0.633983 0.885825 0.013941 O\n0.635226 0.869621 0.506674 O\n0.366669 0.119164 0.482507 O\n0.378947 0.109120 0.993798 O\n0.367928 0.624653 0.484114 O\n0.379603 0.621766 0.993101 O\n0.864269 0.115107 0.482410 O\n0.874078 0.116549 0.987967 O\n0.864786 0.619268 0.484046 O\n0.873764 0.615791 0.987408 O\n0.389554 0.384248 0.019133 O\n0.383497 0.383268 0.502065 O\n0.388713 0.880864 0.016224 O\n0.390539 0.887779 0.509127 O\n0.886915 0.382119 0.014537 O\n0.881166 0.384893 0.506592 O\n0.887240 0.884190 0.015766 O\n0.885911 0.879202 0.502421 O\n0.088073 0.103571 0.140390 O\n0.084404 0.087742 0.639992 O\n0.085596 0.603377 0.142420 O\n0.078357 0.593673 0.638041 O\n0.591541 0.105690 0.143075 O\n0.583979 0.094832 0.638057 O\n0.588798 0.602063 0.141641 O\n0.585633 0.599893 0.640331 O\n0.449339 0.396902 0.358705 O\n0.450079 0.404918 0.863782 O\n0.446074 0.896718 0.357901 O\n0.455417 0.899725 0.861279 O\n0.941553 0.405322 0.356709 O\n0.944409 0.395289 0.859940 O\n0.950633 0.896527 0.358157 O\n0.949182 0.895653 0.862551 O\n0.337818 0.285475 0.142083 O\n0.334921 0.290516 0.642649 O\n0.340287 0.787000 0.141002 O\n0.336592 0.792337 0.639129 O\n0.839764 0.291011 0.142891 O\n0.827431 0.297144 0.637593 O\n0.835687 0.782462 0.139351 O\n0.831816 0.788763 0.642251 O\n0.191617 0.208683 0.352306 O\n0.194831 0.208532 0.863013 O\n0.196736 0.710149 0.355652 O\n0.198422 0.713617 0.862291 O\n0.689539 0.212779 0.362376 O\n0.693988 0.211615 0.859201 O\n0.694047 0.709475 0.354400 O\n0.702958 0.718983 0.862533 O\n0.421956 0.069278 0.248995 O\n0.422115 0.065712 0.744229 O\n0.425147 0.569626 0.249511 O\n0.433031 0.574342 0.758043 O\n0.924278 0.059026 0.240657 O\n0.927954 0.067509 0.757586 O\n0.924218 0.569725 0.248378 O\n0.923873 0.573044 0.752742 O\n0.173737 0.432266 0.249693 O\n0.181059 0.440007 0.751399 O\n0.172352 0.929499 0.248098 O\n0.182805 0.933023 0.759573 O\n0.673913 0.432297 0.249075 O\n0.678575 0.439061 0.758849 O\n0.675387 0.932129 0.250418 O\n0.672144 0.928213 0.751336 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.322325824779365,
"density_atomic": 0.07822605640275453,
"volume": 1840.8188603884348,
"volume_molar": 7.6983821464735716,
"formula_full": "Sr8 Ca24 Fe12 Co20 O80",
"formula_reduced": "Sr2Ca6Fe3(CoO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1022.44755528,
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"updated_at": "2021-11-28T01:36:10.499000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:36:10.880000Z",
"spacegroup": 127
},
{
"id": "mp-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
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],
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"formula_full": "Ca32 Mn24 Al8 O80",
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}
]
}