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{
"id": "jvasp-101077",
"created_at": "2022-09-04T14:36:30.736437Z",
"updated_at": "2022-09-04T14:36:30.736457Z",
"structure_string": "Zn1 Cu1\n1.0\n2.641112 0.403288 0.000000\n-0.519868 2.620659 0.000000\n-0.000000 0.000000 3.628881\nZn Cu\n1 1\ndirect\n0.499999 0.500001 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Zn1 Cu1\n1.0\n2.962463 0.000000 0.000000\n-0.000000 2.962463 0.000000\n-0.000000 0.000000 2.962463\nZn Cu\n1 1\ndirect\n0.499999 0.499999 0.499999 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "jvasp-117939",
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"updated_at": "2022-09-04T14:38:47.713402Z",
"structure_string": "Zn1 C1 S1\n1.0\n4.104544 0.000000 -0.000000\n-2.052272 3.554640 -0.000000\n-0.000000 -0.000000 3.266906\nZn C S\n1 1 1\ndirect\n0.666665 0.333334 0.000000 Zn\n0.000000 0.000000 0.000000 C\n0.333333 0.666668 0.000000 S\n",
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},
{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
"nsites": 16,
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"elements": [
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"density": 4.384629399906571,
"density_atomic": 0.09368091348986521,
"volume": 170.79252756999372,
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"formula_full": "Zn2 Cr2 Si2 O10",
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"spacegroup": 2
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{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 3.839723528055495,
"density_atomic": 0.0857778726443719,
"volume": 233.16036389615746,
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"formula_full": "Zn2 Cr2 Si4 O12",
"formula_reduced": "ZnCr(SiO3)2",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
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"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
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{
"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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"density": 5.470347990403004,
"density_atomic": 0.04752326045488747,
"volume": 294.592581948156,
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"formula_full": "Zn2 Cr4 Se8",
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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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{
"id": "jvasp-11012",
"created_at": "2022-09-04T14:37:10.632002Z",
"updated_at": "2022-09-04T14:37:10.632024Z",
"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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"formula_full": "Zn1 Cr4 S8",
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{
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"created_at": "2022-09-04T14:37:05.243133Z",
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"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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{
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"created_at": "2022-09-04T14:37:06.654786Z",
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"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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"formula_full": "Zn2 Cr4 S8",
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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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"elements": [
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],
"chemical_system": "Cr-S-Zn",
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"volume": 251.28748130804783,
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"formula_full": "Zn2 Cr4 S8",
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"formula_anonymous": "AB2C4",
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}
]
}