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{
"id": "jvasp-44379",
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"updated_at": "2022-09-04T14:38:14.622485Z",
"structure_string": "Zn4 Cr4 O16\n1.0\n5.004199 4.599764 -0.018242\n-5.004199 4.599764 0.018242\n-1.632005 0.000000 6.593858\nZn Cr O\n4 4 16\ndirect\n0.205446 0.794553 0.864163 Zn\n0.181670 0.181671 0.500000 Zn\n0.818328 0.818329 0.500000 Zn\n0.794553 0.205446 0.135837 Zn\n0.275776 0.724223 0.411139 Cr\n0.255078 0.255078 -0.000000 Cr\n0.744921 0.744921 -0.000000 Cr\n0.724223 0.275777 0.588862 Cr\n0.487305 0.218962 0.107052 O\n0.781037 0.512694 0.107052 O\n0.784863 0.513090 0.520584 O\n0.486909 0.215136 0.520584 O\n0.110585 0.199316 0.184531 O\n0.800683 0.889414 0.184531 O\n0.199316 0.110586 0.815469 O\n0.218962 0.487305 0.892948 O\n0.513090 0.784864 0.479416 O\n0.215135 0.486909 0.479416 O\n0.786975 0.213025 0.835196 O\n0.512694 0.781038 0.892948 O\n0.213024 0.786975 0.164805 O\n0.142653 0.857346 0.537069 O\n0.889414 0.800683 0.815469 O\n0.857346 0.142654 0.462931 O\n",
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"spacegroup": 12
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{
"id": "jvasp-58196",
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"updated_at": "2022-09-04T14:37:05.396865Z",
"structure_string": "Zn2 Cr8 O12\n1.0\n2.942879 0.000000 0.000000\n-1.471440 4.927083 0.000000\n0.000000 -0.000000 15.200652\nZn Cr O\n2 8 12\ndirect\n0.651856 0.303714 0.750000 Zn\n0.348144 0.696285 0.250000 Zn\n0.865677 0.731356 0.045665 Cr\n0.399592 0.799184 0.636912 Cr\n0.134321 0.268642 0.954335 Cr\n0.600408 0.200816 0.363089 Cr\n0.865677 0.731356 0.454335 Cr\n0.134321 0.268642 0.545665 Cr\n0.600408 0.200816 0.136911 Cr\n0.399592 0.799184 0.863088 Cr\n0.778593 0.557188 0.578088 O\n0.221406 0.442813 0.421912 O\n0.221406 0.442813 0.078088 O\n0.778593 0.557188 0.921912 O\n0.037701 0.075401 0.659220 O\n0.499999 -0.000000 0.500000 O\n0.962299 0.924599 0.159220 O\n0.037701 0.075401 0.840781 O\n0.499999 -0.000000 0.000000 O\n0.297228 0.594455 0.750000 O\n0.962299 0.924599 0.340780 O\n0.702770 0.405543 0.250000 O\n",
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"elements": [
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"density": 5.565952445003902,
"density_atomic": 0.09981554447023008,
"volume": 220.40655207327436,
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"formula_full": "Zn2 Cr8 O12",
"formula_reduced": "ZnCr4O6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 3.372591909090909,
"spacegroup": 63
},
{
"id": "jvasp-10647",
"created_at": "2022-09-04T14:37:28.635830Z",
"updated_at": "2022-09-04T14:37:28.635859Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.938961 -0.003700 -0.002616\n2.966277 5.137741 -0.000000\n2.966277 1.712580 4.843909\nZn Cr O\n2 4 8\ndirect\n0.990024 0.003326 0.003325 Zn\n0.125186 0.624938 0.624938 Zn\n0.257925 0.247358 0.247358 Cr\n0.626765 0.121677 0.625778 Cr\n0.626766 0.625779 0.121676 Cr\n0.626766 0.625778 0.625778 Cr\n0.397139 0.372284 0.372284 O\n0.397139 0.372284 0.858292 O\n0.397140 0.858292 0.372284 O\n0.848906 0.383698 0.383697 O\n0.408147 0.863951 0.863951 O\n0.849370 0.408916 0.870857 O\n0.849370 0.870857 0.408916 O\n0.849370 0.870857 0.870857 O\n",
"nsites": 14,
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"elements": [
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"density": 5.241611268468488,
"density_atomic": 0.09467060077078149,
"volume": 147.8811783807848,
"volume_molar": 6.36115194259825,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-11279",
"created_at": "2022-09-04T14:37:34.093159Z",
"updated_at": "2022-09-04T14:37:34.093186Z",
"structure_string": "Zn2 Cr3 O8\n1.0\n4.553395 -0.318743 -2.013874\n-0.858418 5.101898 -2.748393\n-0.610477 -0.022720 6.392132\nZn Cr O\n2 3 8\ndirect\n0.725935 0.688157 0.376312 Zn\n0.274062 0.311845 0.623689 Zn\n0.499999 1.000000 0.000001 Cr\n0.999998 0.738007 0.000001 Cr\n0.999998 0.261995 0.000001 Cr\n-0.004166 0.389618 0.779235 O\n0.004165 0.610381 0.220765 O\n0.028841 0.891265 0.782530 O\n0.971157 0.108735 0.217470 O\n0.448376 0.334164 0.205816 O\n0.448376 0.871652 0.205816 O\n0.551624 0.128348 0.794185 O\n0.551624 0.665836 0.794185 O\n",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-10352",
"created_at": "2022-09-04T14:37:28.719258Z",
"updated_at": "2022-09-04T14:37:28.719281Z",
"structure_string": "Zn2 Cr4 O10\n1.0\n3.583366 0.000000 0.000000\n-1.791683 4.995542 -0.000000\n0.000000 0.000000 11.349427\nZn Cr O\n2 4 10\ndirect\n0.911723 0.823441 0.750000 Zn\n0.088280 0.176559 0.250000 Zn\n0.212884 0.425767 0.597412 Cr\n0.787119 0.574233 0.402588 Cr\n0.787119 0.574233 0.097413 Cr\n0.212884 0.425767 0.902589 Cr\n0.695589 0.391175 0.250000 O\n0.304414 0.608826 0.750000 O\n0.227906 0.455810 0.073898 O\n0.772098 0.544191 0.926102 O\n0.772098 0.544191 0.573898 O\n0.227906 0.455810 0.426101 O\n0.049485 0.098970 0.626378 O\n0.950516 0.901028 0.373622 O\n0.049485 0.098970 0.873622 O\n0.950516 0.901028 0.126379 O\n",
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"density_atomic": 0.07875393512392505,
"volume": 203.16445108200418,
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"formula_full": "Zn2 Cr4 O10",
"formula_reduced": "ZnCr2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.6979215875,
"spacegroup": 63
},
{
"id": "jvasp-58504",
"created_at": "2022-09-04T14:37:05.243133Z",
"updated_at": "2022-09-04T14:37:05.243156Z",
"structure_string": "Zn1 Cr4 S8\n1.0\n5.811192 -0.126680 4.222568\n2.081971 5.426914 4.222568\n-0.188651 -0.126680 7.180840\nZn Cr S\n1 4 8\ndirect\n0.500000 0.500001 0.500000 Zn\n0.500001 0.999998 0.500002 Cr\n0.999999 0.500000 0.500002 Cr\n0.500000 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.755312 0.260059 0.755312 S\n0.244687 0.244688 0.739941 S\n0.244687 0.739941 0.244688 S\n0.739940 0.244688 0.244689 S\n0.258537 0.258537 0.258537 S\n0.741463 0.741463 0.741464 S\n0.260060 0.755312 0.755312 S\n0.755313 0.755312 0.260060 S\n",
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"density_atomic": 0.05537248009868142,
"volume": 234.7736633221449,
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"formula_full": "Zn1 Cr4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
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{
"id": "jvasp-20974",
"created_at": "2022-09-04T14:38:30.637010Z",
"updated_at": "2022-09-04T14:38:30.637040Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.134219 -0.000000 3.541592\n2.044740 5.783396 3.541592\n0.000000 0.000000 7.083186\nZn Cr S\n2 4 8\ndirect\n0.875000 0.875001 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.739771 0.280685 0.739771 S\n0.739771 0.739772 0.739771 S\n0.260229 0.260229 0.719315 S\n0.260229 0.719315 0.260228 S\n0.260229 0.260229 0.260229 S\n0.739771 0.739772 0.280685 S\n0.280685 0.739772 0.739771 S\n0.719315 0.260229 0.260228 S\n",
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"volume": 251.28748130804783,
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"formula_full": "Zn2 Cr4 S8",
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{
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"created_at": "2022-09-04T14:37:06.654786Z",
"updated_at": "2022-09-04T14:37:06.654812Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.997440 0.004413 -0.009066\n-3.423849 6.102478 0.000624\n-3.328612 -2.143268 5.769817\nZn Cr S\n2 4 8\ndirect\n0.000125 0.000050 0.000146 Zn\n0.500083 0.999926 0.500068 Zn\n-0.000025 0.500000 0.999971 Cr\n0.499997 0.499977 -0.000020 Cr\n0.499984 -0.000000 -0.000023 Cr\n0.000002 0.500012 0.500012 Cr\n0.021378 0.749920 0.771295 S\n0.015569 0.269880 0.754347 S\n0.478591 0.749902 0.228482 S\n0.515583 0.261227 0.245688 S\n0.521371 0.250067 0.771446 S\n0.984400 0.730110 0.245616 S\n0.484393 0.738770 0.754292 S\n0.978587 0.250111 0.228678 S\n",
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{
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"created_at": "2022-09-04T14:37:11.885554Z",
"updated_at": "2022-09-04T14:37:11.885571Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.271525 0.000000 -3.292631\n-1.728673 6.028576 -3.292631\n-0.289861 -0.384659 7.066950\nZn Cr S\n2 4 8\ndirect\n0.375001 0.625000 0.750001 Zn\n0.625001 0.375000 0.250001 Zn\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.760233 0.780691 0.520465 S\n0.760229 0.239768 0.979537 S\n0.219310 0.239768 0.979536 S\n0.239768 0.219310 0.479536 S\n0.239769 0.760229 0.479537 S\n0.239772 0.760232 0.020465 S\n0.760233 0.239772 0.520465 S\n0.780691 0.760232 0.020465 S\n",
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{
"id": "jvasp-11012",
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"structure_string": "Zn1 Cr4 S8\n1.0\n6.891658 0.015990 0.011306\n3.459676 5.992334 0.000000\n3.459676 1.997444 5.649627\nZn Cr S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Zn\n0.000001 0.499999 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500001 0.499999 0.500001 Cr\n0.500000 -0.000001 0.500001 Cr\n0.256396 0.255151 0.255152 S\n0.256397 0.255151 0.733301 S\n0.256397 0.733300 0.255152 S\n0.732611 0.255795 0.255796 S\n0.267391 0.744203 0.744205 S\n0.743605 0.744848 0.266700 S\n0.743605 0.266699 0.744850 S\n0.743605 0.744847 0.744850 S\n",
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},
{
"id": "jvasp-10857",
"created_at": "2022-09-04T14:37:15.051110Z",
"updated_at": "2022-09-04T14:37:15.051132Z",
"structure_string": "Zn2 Cr4 Se8\n1.0\n6.468109 0.000000 3.734364\n2.156036 6.098192 3.734364\n0.000000 0.000000 7.468730\nZn Cr Se\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.875001 0.875000 0.874999 Zn\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n0.260114 0.260114 0.260113 Se\n0.739887 0.739886 0.280340 Se\n0.280342 0.739886 0.739886 Se\n0.739887 0.280341 0.739886 Se\n0.719659 0.260114 0.260113 Se\n0.260114 0.719658 0.260113 Se\n0.260114 0.260114 0.719658 Se\n0.739887 0.739886 0.739885 Se\n",
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],
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"volume": 294.59487248658235,
"volume_molar": 12.672084209203216,
"formula_full": "Zn2 Cr4 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-9676",
"created_at": "2022-09-04T14:38:10.268760Z",
"updated_at": "2022-09-04T14:38:10.268791Z",
"structure_string": "Zn2 Cr4 Se8\n1.0\n6.468093 0.000000 3.734355\n2.156031 6.098176 3.734355\n0.000000 0.000000 7.468710\nZn Cr Se\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.874999 Zn\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n0.260114 0.260114 0.260113 Se\n0.739886 0.739887 0.280341 Se\n0.280341 0.739887 0.739885 Se\n0.739886 0.280342 0.739886 Se\n0.719658 0.260114 0.260113 Se\n0.260113 0.719659 0.260113 Se\n0.260114 0.260114 0.719658 Se\n0.739886 0.739887 0.739885 Se\n",
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"formula_full": "Zn2 Cr4 Se8",
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}
]
}