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{
"id": "mp-1227307",
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"structure_string": "Cr16 Co14\n1.0\n0.000000 0.000000 4.510853\n8.584339 0.000000 0.000000\n0.000000 8.584339 0.000000\nCr Co\n16 14\ndirect\n0.499782 0.369328 0.965111 Cr\n0.499782 0.630672 0.034889 Cr\n0.999782 0.130672 0.465111 Cr\n0.999782 0.869328 0.534889 Cr\n0.499782 0.965111 0.369328 Cr\n0.499782 0.034889 0.630672 Cr\n0.999782 0.465111 0.130672 Cr\n0.999782 0.534889 0.869328 Cr\n0.500135 0.100031 0.899969 Cr\n0.500135 0.899969 0.100031 Cr\n0.000135 0.399969 0.399969 Cr\n0.000135 0.600031 0.600031 Cr\n0.742468 0.689315 0.310685 Cr\n0.742468 0.310685 0.689315 Cr\n0.242468 0.810685 0.810685 Cr\n0.242468 0.189315 0.189315 Cr\n0.505393 0.238204 0.435798 Co\n0.505393 0.761796 0.564202 Co\n0.005393 0.261796 0.935798 Co\n0.005393 0.738204 0.064202 Co\n0.505393 0.435798 0.238204 Co\n0.505393 0.564202 0.761796 Co\n0.005393 0.935798 0.261796 Co\n0.005393 0.064202 0.738204 Co\n0.508625 0.500000 0.500000 Co\n0.008625 0.000000 0.000000 Co\n0.242735 0.320035 0.679965 Co\n0.242735 0.679965 0.320035 Co\n0.742735 0.179965 0.179965 Co\n0.742735 0.820035 0.820035 Co\n",
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},
{
"id": "mp-1226110",
"created_at": "2022-09-04T14:48:08.435459Z",
"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.898935 0.000000 0.000000\n0.000000 6.898935 0.000000\n0.000000 0.000000 9.744333\nCr Co Ni S\n8 3 1 16\ndirect\n0.748905 0.000000 0.624558 Cr\n0.251302 0.500000 0.125442 Cr\n0.251095 0.000000 0.624558 Cr\n0.748698 0.500000 0.125442 Cr\n0.000000 0.251095 0.375442 Cr\n0.500000 0.748698 0.874558 Cr\n0.500000 0.251302 0.874558 Cr\n0.000000 0.748905 0.375442 Cr\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.249654 Co\n0.000000 0.500000 0.750346 Co\n0.500000 0.500000 0.500000 Ni\n0.760981 0.500000 0.369475 S\n0.260397 0.000000 0.869974 S\n0.239019 0.500000 0.369475 S\n0.739603 0.000000 0.869974 S\n0.500000 0.239019 0.630525 S\n0.000000 0.739603 0.130026 S\n0.500000 0.760981 0.630525 S\n0.000000 0.260397 0.130026 S\n0.241641 0.000000 0.379461 S\n0.740964 0.500000 0.878833 S\n0.758359 0.000000 0.379461 S\n0.259036 0.500000 0.878833 S\n0.500000 0.259036 0.121167 S\n0.000000 0.758359 0.620539 S\n0.500000 0.740964 0.121167 S\n0.000000 0.241641 0.620539 S\n",
"nsites": 28,
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"elements": [
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"volume": 463.784492720165,
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"formula_full": "Cr8 Co3 Ni1 S16",
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"updated_at": "2021-11-28T01:38:29.148000Z",
"spacegroup": 115
},
{
"id": "mp-1226633",
"created_at": "2022-09-04T14:41:45.896820Z",
"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n11.363161 -3.463046 0.000000\n11.363161 3.463046 0.000000\n10.307761 0.000000 5.904590\nCr Co Ni S\n8 3 1 16\ndirect\n0.001167 0.001167 0.001167 Cr\n0.500524 0.500524 0.500524 Cr\n0.751318 0.248607 0.248607 Cr\n0.250717 0.749614 0.749614 Cr\n0.248607 0.751318 0.248607 Cr\n0.749614 0.250717 0.749614 Cr\n0.248607 0.248607 0.751318 Cr\n0.749614 0.749614 0.250717 Cr\n0.187754 0.187754 0.187754 Co\n0.811891 0.811891 0.811891 Co\n0.312093 0.312093 0.312093 Co\n0.687715 0.687715 0.687715 Ni\n0.121677 0.121677 0.121677 S\n0.621818 0.621818 0.621818 S\n0.363236 0.882492 0.882492 S\n0.862276 0.383329 0.383329 S\n0.882492 0.363236 0.882492 S\n0.383329 0.862276 0.383329 S\n0.882492 0.882492 0.363236 S\n0.383329 0.383329 0.862276 S\n0.377808 0.377808 0.377808 S\n0.877915 0.877915 0.877915 S\n0.139695 0.616027 0.616027 S\n0.636549 0.117855 0.117855 S\n0.616027 0.139695 0.616027 S\n0.117855 0.636549 0.117855 S\n0.616027 0.616027 0.139695 S\n0.117855 0.117855 0.636549 S\n",
"nsites": 28,
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"elements": [
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"volume": 464.7048046812911,
"volume_molar": 9.994706234425148,
"formula_full": "Cr8 Co3 Ni1 S16",
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},
{
"id": "mp-1226128",
"created_at": "2022-09-04T14:43:54.233656Z",
"structure_string": "Cr8 Cd3 Cu1 S16\n1.0\n11.872407 -3.618336 0.000000\n11.872407 3.618336 0.000000\n10.769653 0.000000 6.169360\nCr Cd Cu S\n8 3 1 16\ndirect\n0.566173 0.062993 0.566173 Cr\n0.061862 0.558106 0.061862 Cr\n0.062993 0.566173 0.566173 Cr\n0.558106 0.061862 0.061862 Cr\n0.809375 0.809375 0.809375 Cr\n0.312700 0.312700 0.312700 Cr\n0.566173 0.566173 0.062993 Cr\n0.061862 0.061862 0.558106 Cr\n0.625278 0.625278 0.625278 Cd\n0.000549 0.000549 0.000549 Cd\n0.501011 0.501011 0.501011 Cd\n0.124778 0.124778 0.124778 Cu\n0.212675 0.648000 0.212675 S\n0.710797 0.145438 0.710797 S\n0.648000 0.212675 0.212675 S\n0.145438 0.710797 0.710797 S\n0.430513 0.430513 0.430513 S\n0.928689 0.928689 0.928689 S\n0.212675 0.212675 0.648000 S\n0.710797 0.710797 0.145438 S\n0.926160 0.456540 0.926160 S\n0.412872 0.976467 0.412872 S\n0.456540 0.926160 0.926160 S\n0.976467 0.412872 0.412872 S\n0.697313 0.697313 0.697313 S\n0.191171 0.191171 0.191171 S\n0.926160 0.926160 0.456540 S\n0.412872 0.412872 0.976467 S\n",
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"elements": [
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],
"chemical_system": "Cd-Cr-Cu-S",
"density": 4.165946259484695,
"density_atomic": 0.0528250908823724,
"volume": 530.0511467618417,
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"formula_full": "Cr8 Cd3 Cu1 S16",
"formula_reduced": "Cr8Cd3CuS16",
"formula_anonymous": "AB3C8D16",
"energy": -177.11853732,
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"updated_at": "2021-11-28T01:36:10.656000Z",
"spacegroup": 160
},
{
"id": "mp-744682",
"created_at": "2022-09-04T14:44:08.536705Z",
"structure_string": "Cr16 Bi8 O58\n1.0\n5.068868 0.000000 0.000000\n-0.214469 13.363182 0.000000\n-1.112867 -1.832984 18.630982\nCr Bi O\n16 8 58\ndirect\n0.216045 0.110718 0.458370 Cr\n0.783955 0.889282 0.541630 Cr\n0.263434 0.887546 0.047994 Cr\n0.736566 0.112454 0.952006 Cr\n0.200964 0.608625 0.956602 Cr\n0.799036 0.391375 0.043398 Cr\n0.275028 0.388902 0.545821 Cr\n0.724972 0.611098 0.454179 Cr\n0.299003 0.617745 0.244393 Cr\n0.700997 0.382255 0.755607 Cr\n0.321433 0.120498 0.743085 Cr\n0.678567 0.879502 0.256915 Cr\n0.169919 0.878173 0.766762 Cr\n0.830081 0.121827 0.233238 Cr\n0.294554 0.378737 0.268109 Cr\n0.705446 0.621263 0.731891 Cr\n0.224458 0.806816 0.403105 Bi\n0.775542 0.193184 0.596895 Bi\n0.236986 0.305397 0.901899 Bi\n0.763014 0.694603 0.098101 Bi\n0.730471 0.301955 0.408842 Bi\n0.269529 0.698045 0.591158 Bi\n0.687037 0.796124 0.910130 Bi\n0.312963 0.203876 0.089870 Bi\n0.447314 0.681496 0.476527 O\n0.552686 0.318504 0.523473 O\n0.367057 0.501348 0.582052 O\n0.632943 0.498652 0.417948 O\n0.096940 0.329093 0.600449 O\n0.903060 0.670907 0.399551 O\n0.090103 0.822581 0.101120 O\n0.909897 0.177419 0.898880 O\n0.082218 0.321718 0.029120 O\n0.917782 0.678282 0.970880 O\n0.379191 0.110557 0.537571 O\n0.620809 0.889443 0.462429 O\n0.064278 0.815689 0.527018 O\n0.935722 0.184311 0.472982 O\n0.364649 0.608963 0.035470 O\n0.635351 0.391037 0.964530 O\n0.546182 0.818317 0.023829 O\n0.453818 0.181683 0.976171 O\n0.390075 0.662967 0.901570 O\n0.609925 0.337033 0.098430 O\n0.348918 0.999395 0.086786 O\n0.651082 0.000605 0.913214 O\n0.081941 0.897566 0.973989 O\n0.918059 0.102434 0.026011 O\n0.089050 0.398095 0.471132 O\n0.910950 0.601905 0.528868 O\n0.403323 0.163194 0.402921 O\n0.596677 0.836806 0.597079 O\n0.401010 0.691202 0.317963 O\n0.598990 0.308798 0.682037 O\n0.412928 0.195383 0.817478 O\n0.587072 0.804617 0.182522 O\n0.129989 0.995526 0.426126 O\n0.870011 0.004474 0.573874 O\n0.124595 0.493548 0.922084 O\n0.875405 0.506452 0.077916 O\n0.175911 0.311073 0.193478 O\n0.824089 0.688927 0.806522 O\n0.169817 0.822347 0.683241 O\n0.830183 0.177653 0.316759 O\n0.541831 0.597242 0.192223 O\n0.458169 0.402758 0.807777 O\n0.179590 0.503888 0.270747 O\n0.820410 0.496112 0.729253 O\n0.578755 0.093430 0.696842 O\n0.421245 0.906570 0.303158 O\n0.058874 0.670687 0.200422 O\n0.941126 0.329313 0.799578 O\n0.100000 0.172283 0.691230 O\n0.900000 0.827717 0.308770 O\n0.175342 0.015630 0.771774 O\n0.824658 0.984370 0.228226 O\n0.196634 0.329489 0.339183 O\n0.803366 0.670511 0.660817 O\n0.268666 0.834721 0.844835 O\n0.731334 0.165279 0.155165 O\n0.385686 0.623172 0.726810 O\n0.614314 0.376828 0.273190 O\n",
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"volume": 1261.9920276168098,
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"formula_full": "Cr16 Bi8 O58",
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"energy": -606.28638675,
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},
{
"id": "mp-1213756",
"created_at": "2022-09-04T14:40:58.251108Z",
"structure_string": "Cr7 Te8\n1.0\n4.082233 6.258603 0.000000\n-4.082233 6.258603 0.000000\n0.000000 6.204431 7.072689\nCr Te\n7 8\ndirect\n0.733017 0.266983 0.500000 Cr\n0.266983 0.733017 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.736366 0.736366 0.009946 Cr\n0.263634 0.263634 0.990054 Cr\n0.000000 0.000000 0.000000 Cr\n0.964587 0.964587 0.331999 Te\n0.035413 0.035413 0.668001 Te\n0.539530 0.032319 0.168899 Te\n0.460470 0.967681 0.831101 Te\n0.967681 0.460470 0.831101 Te\n0.032319 0.539530 0.168899 Te\n0.452096 0.452096 0.334026 Te\n0.547904 0.547904 0.665974 Te\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.362647158761133,
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"volume": 361.40133333417305,
"volume_molar": 14.509398001267135,
"formula_full": "Cr7 Te8",
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"formula_anonymous": "A7B8",
"energy": -97.81832035,
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{
"id": "mp-696673",
"created_at": "2022-09-04T14:46:55.066198Z",
"structure_string": "Cr7 Se8\n1.0\n3.760546 6.046721 0.000000\n-3.760546 6.046721 0.000000\n0.000000 5.951759 6.477760\nCr Se\n7 8\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.231229 0.768771 0.500000 Cr\n0.768771 0.231229 0.500000 Cr\n0.232819 0.232819 0.010891 Cr\n0.767181 0.767181 0.989109 Cr\n0.049001 0.049001 0.664006 Se\n0.950999 0.950999 0.335994 Se\n0.536069 0.536069 0.667989 Se\n0.463931 0.463931 0.332011 Se\n0.529196 0.041505 0.168725 Se\n0.958495 0.470804 0.831275 Se\n0.041505 0.529196 0.168725 Se\n0.470804 0.958495 0.831275 Se\n",
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"formula_full": "Cr7 Se8",
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{
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"structure_string": "Cr14 Se20\n1.0\n1.832130 29.808168 0.000000\n-1.832130 29.808168 0.000000\n0.000000 0.534555 6.348052\nCr Se\n14 20\ndirect\n0.050092 0.050092 0.933160 Cr\n0.651908 0.651908 0.327518 Cr\n0.252130 0.252130 0.727344 Cr\n0.852391 0.852391 0.127394 Cr\n0.452872 0.452872 0.530375 Cr\n0.547128 0.547128 0.469625 Cr\n0.147609 0.147609 0.872606 Cr\n0.747870 0.747870 0.272656 Cr\n0.348092 0.348092 0.672482 Cr\n0.949908 0.949908 0.066840 Cr\n0.599067 0.599067 0.404948 Cr\n0.199926 0.199926 0.800294 Cr\n0.800074 0.800074 0.199706 Cr\n0.400933 0.400933 0.595052 Cr\n0.074294 0.074294 0.266218 Se\n0.673442 0.673442 0.667885 Se\n0.273368 0.273368 0.068156 Se\n0.873385 0.873385 0.468431 Se\n0.471623 0.471623 0.868249 Se\n0.528377 0.528377 0.131751 Se\n0.126615 0.126615 0.531569 Se\n0.726632 0.726632 0.931844 Se\n0.326558 0.326558 0.332115 Se\n0.925706 0.925706 0.733782 Se\n0.024968 0.024968 0.642449 Se\n0.624306 0.624306 0.046339 Se\n0.224351 0.224351 0.444823 Se\n0.824492 0.824492 0.844974 Se\n0.424899 0.424899 0.244042 Se\n0.575101 0.575101 0.755958 Se\n0.175508 0.175508 0.155026 Se\n0.775649 0.775649 0.555177 Se\n0.375694 0.375694 0.953661 Se\n0.975032 0.975032 0.357551 Se\n",
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{
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]
}