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{
"id": "jvasp-11012",
"created_at": "2022-09-04T14:37:10.632002Z",
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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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{
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"updated_at": "2022-09-04T14:37:19.417418Z",
"structure_string": "Mg6 Ti4 O14\n1.0\n5.346001 -0.000000 -0.000000\n-0.000000 4.988539 -1.345578\n0.000000 -0.169309 9.292245\nMg Ti O\n6 4 14\ndirect\n0.704382 0.739736 -0.000000 Mg\n0.204382 0.260264 -0.000000 Mg\n0.821128 0.561649 0.610918 Mg\n0.321128 0.438351 0.389082 Mg\n0.821128 0.950730 0.389082 Mg\n0.321128 0.049270 0.610918 Mg\n0.762715 0.347724 0.212149 Ti\n0.262715 0.652276 0.787850 Ti\n0.262715 0.864425 0.212149 Ti\n0.762715 0.135575 0.787850 Ti\n0.312650 0.635912 -0.000000 O\n0.812650 0.364088 -0.000000 O\n0.420804 0.159285 0.159366 O\n0.920804 0.840715 0.840633 O\n0.052107 0.569595 0.265023 O\n0.552107 0.430405 0.734976 O\n0.194730 0.079380 0.412878 O\n0.052107 0.304571 0.734976 O\n0.694730 0.333500 0.412878 O\n0.194730 0.666500 0.587121 O\n0.920804 0.000081 0.159366 O\n0.694730 0.920620 0.587121 O\n0.552107 0.695429 0.265023 O\n0.420804 0.999919 0.840633 O\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:36:40.810621Z",
"updated_at": "2022-09-04T14:36:40.810638Z",
"structure_string": "Rb1 Fe1 Se2 O8\n1.0\n2.517553 -4.360529 -0.000000\n2.517553 4.360529 0.000000\n-0.000000 -0.000000 8.548560\nRb Fe Se O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Fe\n0.666666 0.333332 0.282600 Se\n0.333332 0.666666 0.717400 Se\n0.716540 0.672583 0.345548 O\n0.956043 0.283459 0.345548 O\n0.327416 0.043956 0.345548 O\n0.672583 0.716540 0.654452 O\n0.333332 0.666666 0.909541 O\n0.666666 0.333332 0.090459 O\n0.043956 0.327416 0.654452 O\n0.283459 0.956043 0.654452 O\n",
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"density_atomic": 0.06393526724493523,
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{
"id": "jvasp-9141",
"created_at": "2022-09-04T14:38:14.911573Z",
"updated_at": "2022-09-04T14:38:14.911599Z",
"structure_string": "C6 N8\n1.0\n4.448794 0.000000 -1.572886\n-2.224397 3.852769 -1.572886\n-0.000000 -0.000000 4.718658\nC N\n6 8\ndirect\n0.250000 0.125000 0.875000 C\n0.874999 0.250000 0.124999 C\n0.624999 0.750000 0.374999 C\n0.374999 0.625000 0.749999 C\n0.124999 0.875000 0.249999 C\n0.749999 0.375000 0.624999 C\n0.567145 0.567146 0.567144 N\n0.432854 0.500000 -0.000001 N\n-0.000000 0.432855 0.500000 N\n0.500000 0.000000 0.432854 N\n-0.000000 0.932855 0.499999 N\n0.500000 0.000000 0.932854 N\n0.932853 0.500000 -0.000002 N\n0.067145 0.067146 0.067145 N\n",
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"elements": [
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"density": 3.780168036728465,
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{
"id": "jvasp-50640",
"created_at": "2022-09-04T14:36:50.927305Z",
"updated_at": "2022-09-04T14:36:50.927342Z",
"structure_string": "Li4 Cu2 F8\n1.0\n5.603791 -0.027071 -0.000000\n-1.401120 5.425870 0.000000\n-2.101335 -2.699400 4.438562\nLi Cu F\n4 2 8\ndirect\n-0.000001 0.500000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.125000 0.875000 0.250000 Cu\n0.874999 0.125000 0.750000 Cu\n0.213989 0.670016 0.956025 F\n0.329983 0.786010 0.543974 F\n0.213989 0.257963 0.543974 F\n0.742036 0.786010 0.956025 F\n0.257963 0.213990 0.043974 F\n0.786009 0.742037 0.456026 F\n0.670015 0.213990 0.456026 F\n0.786010 0.329984 0.043974 F\n",
"nsites": 14,
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"density": 3.780194431342644,
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"volume": 134.78808370430426,
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"formula_full": "Li4 Cu2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-108848",
"created_at": "2022-09-04T14:38:15.788469Z",
"updated_at": "2022-09-04T14:38:15.788497Z",
"structure_string": "K2 Li1 Pd1 F6\n1.0\n4.977010 -0.000000 2.873478\n1.659003 4.692370 2.873478\n-0.000000 -0.000000 5.746956\nK Li Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Pd\n0.748469 0.251530 0.251531 F\n0.251530 0.251530 0.748470 F\n0.251530 0.748470 0.748471 F\n0.251530 0.748470 0.251531 F\n0.748469 0.251530 0.748471 F\n0.748469 0.748470 0.251531 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.78033193547864,
"density_atomic": 0.07450773564969963,
"volume": 134.21425188674772,
"volume_molar": 8.082571168600904,
"formula_full": "K2 Li1 Pd1 F6",
"formula_reduced": "K2LiPdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-116598",
"created_at": "2022-09-04T14:38:32.384343Z",
"updated_at": "2022-09-04T14:38:32.384371Z",
"structure_string": "Rb6 Mn2 Br10\n1.0\n8.109844 0.060829 -5.705495\n-2.152142 7.819307 -5.705495\n-0.045990 -0.060829 9.915651\nRb Mn Br\n6 2 10\ndirect\n0.250000 0.250000 -0.000000 Rb\n0.750000 0.750000 -0.000001 Rb\n0.154299 0.654300 0.808597 Rb\n0.845700 0.345701 0.191402 Rb\n0.654299 0.845701 0.499999 Rb\n0.345701 0.154299 0.500000 Rb\n0.750000 0.250000 0.499999 Mn\n0.250000 0.750000 0.500000 Mn\n-0.002473 0.803264 0.500000 Br\n0.696736 0.502473 0.499999 Br\n0.502473 0.002473 0.805736 Br\n0.002473 0.196736 0.500000 Br\n0.803263 0.303264 0.805736 Br\n0.497526 -0.002473 0.194263 Br\n0.196736 0.696737 0.194263 Br\n0.000000 0.000000 0.000000 Br\n0.303264 0.497527 0.500000 Br\n0.500000 0.500000 -0.000000 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Mn-Rb",
"density": 3.7804341826310175,
"density_atomic": 0.028823726838397283,
"volume": 624.485518507671,
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"formula_full": "Rb6 Mn2 Br10",
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},
{
"id": "jvasp-117823",
"created_at": "2022-09-04T14:38:28.774327Z",
"updated_at": "2022-09-04T14:38:28.774354Z",
"structure_string": "Br2 O1\n1.0\n4.171415 0.000000 -0.004049\n0.000000 3.436941 0.000000\n-0.023842 0.000000 5.386223\nBr O\n2 1\ndirect\n0.047306 0.000000 -0.034992 Br\n-0.102953 0.000000 0.466036 Br\n0.455648 0.000000 -0.031044 O\n",
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"spacegroup": 25
},
{
"id": "jvasp-55326",
"created_at": "2022-09-04T14:36:52.834046Z",
"updated_at": "2022-09-04T14:36:52.834074Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.702323 -0.000000 0.000000\n-0.000000 5.899314 0.000000\n0.000000 0.000000 10.187166\nLi Co P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.481611 0.749999 0.777746 Co\n0.981611 0.250000 0.722255 Co\n0.018388 0.749999 0.277746 Co\n0.518388 0.250000 0.222255 Co\n0.422201 0.250000 0.905623 P\n0.922201 0.749999 0.594377 P\n0.077798 0.250000 0.405623 P\n0.577798 0.749999 0.094377 P\n0.247575 0.749999 0.594749 O\n0.207688 0.250000 0.545586 O\n0.792312 0.749999 0.454414 O\n0.714268 0.542060 0.167740 O\n0.214269 0.042060 0.332260 O\n0.214269 0.457939 0.332260 O\n0.785731 0.542060 0.667740 O\n0.285731 0.457939 0.832260 O\n0.252425 0.749999 0.094749 O\n0.292312 0.250000 0.045586 O\n0.747575 0.250000 0.905252 O\n0.285731 0.042060 0.832260 O\n0.785731 0.957939 0.667740 O\n0.752424 0.250000 0.405251 O\n0.714268 0.957939 0.167740 O\n0.707687 0.749999 0.954414 O\n",
"nsites": 28,
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"formula_full": "Li4 Co4 P4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-10886",
"created_at": "2022-09-04T14:37:11.421983Z",
"updated_at": "2022-09-04T14:37:11.422005Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
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],
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"volume": 297.23965892023335,
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"formula_full": "Mn2 Cu4 Si2 S8",
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},
{
"id": "jvasp-31950",
"created_at": "2022-09-04T14:37:14.924291Z",
"updated_at": "2022-09-04T14:37:14.924314Z",
"structure_string": "P4 Br28\n1.0\n7.593622 -0.000000 0.000000\n0.000000 9.583913 0.000000\n0.000000 0.000000 14.250104\nP Br\n4 28\ndirect\n0.750000 0.382751 0.654860 P\n0.750000 0.882751 0.845139 P\n0.250000 0.117249 0.154860 P\n0.250000 0.617249 0.345140 P\n0.520026 0.757852 0.885996 Br\n0.750000 0.439477 0.026587 Br\n0.520026 0.257852 0.614004 Br\n0.250000 0.576216 0.699664 Br\n0.750000 0.579854 0.577610 Br\n0.750000 0.923783 0.199664 Br\n0.250000 0.305505 0.874927 Br\n0.250000 0.060523 0.526587 Br\n0.479974 0.242148 0.114004 Br\n0.750000 0.939477 0.473413 Br\n0.250000 0.920145 0.077610 Br\n0.750000 0.194494 0.374927 Br\n0.750000 0.694494 0.125073 Br\n0.750000 0.925089 0.693645 Br\n0.250000 0.574910 0.193646 Br\n0.250000 0.420145 0.422390 Br\n0.020026 0.742148 0.385996 Br\n0.750000 0.079855 0.922390 Br\n0.250000 0.560522 0.973413 Br\n0.250000 0.074910 0.306354 Br\n0.020026 0.242148 0.114004 Br\n0.250000 0.076217 0.800336 Br\n0.979974 0.257852 0.614004 Br\n0.750000 0.425090 0.806354 Br\n0.750000 0.423783 0.300336 Br\n0.250000 0.805505 0.625073 Br\n0.979974 0.757852 0.885996 Br\n0.479974 0.742148 0.385996 Br\n",
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"volume": 1037.0742983588364,
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"formula_full": "P4 Br28",
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}
]
}