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{
"id": "jvasp-47999",
"created_at": "2022-09-04T14:36:13.144204Z",
"updated_at": "2022-09-04T14:36:13.144222Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.404967 0.000728 -0.330634\n-2.731936 4.660973 -0.358852\n-0.749444 -1.255003 9.795086\nLi Mn F\n4 4 12\ndirect\n0.474629 0.714439 0.929549 Li\n0.286102 0.525953 0.570551 Li\n0.714527 0.454834 0.429698 Li\n0.544695 0.285000 0.070433 Li\n0.290405 0.708932 0.249937 Mn\n-0.041174 0.040668 0.250067 Mn\n0.041517 -0.040960 0.749937 Mn\n0.709891 0.290684 0.750070 Mn\n0.344181 0.444801 0.383857 F\n0.254462 0.007450 0.143974 F\n-0.093478 0.314483 0.132752 F\n0.439134 0.039032 0.883902 F\n0.684683 0.092873 0.367203 F\n0.111344 0.363349 0.855892 F\n0.637307 -0.110805 0.644052 F\n0.774362 0.681498 0.867246 F\n-0.008127 0.744914 0.355992 F\n0.319305 0.226177 0.632711 F\n0.961389 0.561139 0.616072 F\n0.554853 0.655346 0.116110 F\n",
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{
"id": "jvasp-43389",
"created_at": "2022-09-04T14:36:13.290808Z",
"updated_at": "2022-09-04T14:36:13.290834Z",
"structure_string": "Li4 Mn1 W3 O12\n1.0\n0.000000 4.941456 -0.026173\n8.853891 0.000000 0.000000\n0.000000 -0.104899 -5.047017\nLi Mn W O\n4 1 3 12\ndirect\n0.000000 0.703895 0.000000 Li\n0.500000 0.833536 -0.000000 Li\n-0.000000 0.353019 0.500000 Li\n0.500000 0.196834 0.500000 Li\n0.000000 0.106346 0.000000 Mn\n0.500000 0.618334 0.500000 W\n0.500000 0.393925 -0.000000 W\n-0.000000 0.936705 0.500000 W\n0.804689 0.900265 0.187010 O\n0.292722 0.434067 0.312122 O\n0.227325 0.073403 0.343217 O\n0.256588 0.750873 0.348013 O\n0.743413 0.750873 0.651987 O\n0.295254 0.577170 0.810297 O\n0.707278 0.434067 0.687878 O\n0.195312 0.900265 0.812990 O\n0.704746 0.577170 0.189703 O\n0.262116 0.263465 0.835004 O\n0.772675 0.073403 0.656783 O\n0.737885 0.263465 0.164996 O\n",
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{
"id": "jvasp-63030",
"created_at": "2022-09-04T14:36:10.137389Z",
"updated_at": "2022-09-04T14:36:10.137423Z",
"structure_string": "B16 W4\n1.0\n2.674496 -4.632364 -0.000000\n2.674496 4.632364 0.000000\n0.000000 0.000000 6.534863\nB W\n16 4\ndirect\n0.337221 0.000000 0.000000 B\n0.333334 0.666668 0.879791 B\n0.666668 0.333334 0.379791 B\n0.666668 0.333334 0.120208 B\n0.333334 0.666668 0.620208 B\n0.662780 0.662780 0.500000 B\n0.000000 0.337221 0.500000 B\n0.337221 0.337221 0.000000 B\n0.337221 0.000000 0.500000 B\n0.662780 0.000001 0.000000 B\n0.337221 0.337221 0.500000 B\n0.000001 0.662780 0.500000 B\n0.662780 0.000001 0.500000 B\n0.662780 0.662780 0.000000 B\n0.000000 0.337221 0.000000 B\n0.000001 0.662780 0.000000 B\n0.000000 0.000000 0.250000 W\n0.333334 0.666668 0.250000 W\n0.666668 0.333334 0.750000 W\n0.000000 0.000000 0.750000 W\n",
"nsites": 20,
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"volume": 161.92395892878721,
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{
"id": "jvasp-50769",
"created_at": "2022-09-04T14:36:10.336321Z",
"updated_at": "2022-09-04T14:36:10.336348Z",
"structure_string": "Li6 Cu2 F12\n1.0\n0.000000 5.002211 -0.002509\n5.125399 0.000000 0.000000\n0.000000 -0.061610 -7.543024\nLi Cu F\n6 2 12\ndirect\n0.753342 0.054139 0.485333 Li\n0.749988 0.512062 0.250006 Li\n0.746727 0.970015 0.014646 Li\n0.253272 0.470014 0.985353 Li\n0.250012 0.012062 0.749993 Li\n0.246658 0.554139 0.514667 Li\n0.749968 0.512043 0.749996 Cu\n0.250032 0.012043 0.250003 Cu\n0.114271 0.100094 0.016312 F\n0.385777 0.924018 0.483697 F\n0.417014 0.699334 0.164265 F\n0.426237 0.690166 0.807512 F\n0.573763 0.190165 0.192488 F\n0.917000 0.824737 0.664253 F\n0.614223 0.424018 0.516303 F\n0.885729 0.600095 0.983688 F\n0.082999 0.324737 0.335746 F\n0.926313 0.833892 0.307532 F\n0.582986 0.199334 0.835734 F\n0.073687 0.333892 0.692468 F\n",
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"formula_full": "Li6 Cu2 F12",
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{
"id": "jvasp-95422",
"created_at": "2022-09-04T14:36:09.904237Z",
"updated_at": "2022-09-04T14:36:09.904264Z",
"structure_string": "Tl4 Fe4 O12\n1.0\n5.388208 -0.000000 0.000000\n-0.000000 5.410033 0.000000\n0.000000 0.000000 7.650446\nTl Fe O\n4 4 12\ndirect\n0.992513 0.028892 0.250000 Tl\n0.492512 0.471107 0.750000 Tl\n0.507488 0.528892 0.250000 Tl\n0.007488 0.971107 0.750000 Tl\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.784850 0.782789 0.045800 O\n0.284850 0.717210 0.954201 O\n0.284850 0.717210 0.545800 O\n0.784850 0.782789 0.454200 O\n0.215151 0.217210 0.954201 O\n0.587187 0.018749 0.750000 O\n0.912814 0.518749 0.750000 O\n0.412813 0.981250 0.250000 O\n0.215151 0.217210 0.545800 O\n0.087187 0.481250 0.250000 O\n0.715151 0.282789 0.045800 O\n0.715151 0.282789 0.454200 O\n",
"nsites": 20,
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"density_atomic": 0.08968069701502185,
"volume": 223.01343171596812,
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"formula_full": "Tl4 Fe4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-58906",
"created_at": "2022-09-04T14:36:30.849801Z",
"updated_at": "2022-09-04T14:36:30.849835Z",
"structure_string": "Sb8 S8 O4\n1.0\n5.880387 -0.056315 0.051978\n-2.787369 7.707376 0.003855\n-2.521502 -3.091135 10.002263\nSb S O\n8 8 4\ndirect\n0.336142 0.355782 0.100549 Sb\n0.663858 0.644218 0.899451 Sb\n0.360849 0.870261 0.134423 Sb\n0.639151 0.129739 0.865577 Sb\n0.982563 0.338448 0.367781 Sb\n0.017438 0.661551 0.632219 Sb\n0.963833 0.832022 0.366433 Sb\n0.036168 0.167978 0.633568 Sb\n0.482593 0.705297 0.304934 S\n0.517408 0.294702 0.695066 S\n0.497981 0.191302 0.298292 S\n0.502019 0.808697 0.701708 S\n0.225152 0.524292 0.912866 S\n0.774659 0.954682 0.087505 S\n0.774848 0.475707 0.087134 S\n0.225342 0.045317 0.912495 S\n0.961171 0.099593 0.430796 O\n0.926425 0.586779 0.428708 O\n0.073576 0.413220 0.571293 O\n0.038830 0.900406 0.569205 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.742560456075023,
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"volume": 453.28465714609604,
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"formula_full": "Sb8 S8 O4",
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},
{
"id": "jvasp-99365",
"created_at": "2022-09-04T14:36:18.291920Z",
"updated_at": "2022-09-04T14:36:18.291950Z",
"structure_string": "Bi4 Rh4 O12\n1.0\n5.402207 0.000000 0.000000\n-0.000000 5.901203 0.000000\n0.000000 0.000000 7.788911\nBi Rh O\n4 4 12\ndirect\n0.017362 0.933811 0.750000 Bi\n0.482638 0.433812 0.750000 Bi\n0.982638 0.066188 0.250000 Bi\n0.517362 0.566188 0.250000 Bi\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.173855 0.187760 0.957121 O\n0.326145 0.687760 0.542879 O\n0.616485 0.042970 0.750000 O\n0.383515 0.957029 0.250000 O\n0.826145 0.812240 0.457121 O\n0.673855 0.312240 0.457121 O\n0.883516 0.542970 0.750000 O\n0.326145 0.687760 0.957121 O\n0.173855 0.187760 0.542879 O\n0.673855 0.312240 0.042879 O\n0.826145 0.812240 0.042879 O\n0.116485 0.457030 0.250000 O\n",
"nsites": 20,
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"spacegroup": 62
},
{
"id": "jvasp-62168",
"created_at": "2022-09-04T14:36:09.587824Z",
"updated_at": "2022-09-04T14:36:09.587855Z",
"structure_string": "Hf4 Au16\n1.0\n4.920858 0.000000 0.000000\n0.000000 5.090013 0.000000\n0.000000 0.000000 14.490952\nHf Au\n4 16\ndirect\n0.250000 0.656423 0.098895 Hf\n0.750000 0.843576 0.598895 Hf\n0.750000 0.343577 0.901105 Hf\n0.250000 0.156423 0.401105 Hf\n0.750000 0.826118 0.195130 Au\n0.250000 0.673881 0.695130 Au\n0.250000 0.654963 0.900932 Au\n0.750000 0.845036 0.400932 Au\n0.750000 0.345037 0.099068 Au\n0.250000 0.154963 0.599067 Au\n0.250000 0.657035 0.298177 Au\n0.750000 0.342964 0.701822 Au\n0.750000 0.326119 0.304870 Au\n0.250000 0.157036 0.201822 Au\n0.250000 0.660491 0.498295 Au\n0.750000 0.839508 0.998295 Au\n0.750000 0.339509 0.501705 Au\n0.250000 0.160491 0.001705 Au\n0.750000 0.842964 0.798177 Au\n0.250000 0.173881 0.804870 Au\n",
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"volume": 362.9582249239154,
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{
"id": "jvasp-99011",
"created_at": "2022-09-04T14:36:18.181243Z",
"updated_at": "2022-09-04T14:36:18.181271Z",
"structure_string": "Sc12 P8\n1.0\n3.723256 0.000000 0.000000\n0.000000 10.175488 0.000000\n0.000000 0.000000 10.030300\nSc P\n12 8\ndirect\n0.250000 0.224088 0.799042 Sc\n0.750001 0.451966 0.633191 Sc\n0.250000 0.548034 0.366809 Sc\n0.750001 0.626141 0.938078 Sc\n0.250000 0.373859 0.061922 Sc\n0.750001 0.126141 0.561922 Sc\n0.250000 0.873859 0.438078 Sc\n0.250000 0.724088 0.700958 Sc\n0.750001 0.275912 0.299042 Sc\n0.750001 0.951966 0.866809 Sc\n0.750001 0.775913 0.200958 Sc\n0.250000 0.048034 0.133191 Sc\n0.750001 0.685443 0.504028 P\n0.250000 0.314557 0.495972 P\n0.750001 0.185443 0.995972 P\n0.250000 0.814558 0.004028 P\n0.750001 0.510358 0.180320 P\n0.250000 0.489642 0.819680 P\n0.750001 0.010358 0.319680 P\n0.250000 0.989642 0.680321 P\n",
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{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
"nsites": 20,
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"volume": 212.1466772919938,
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"formula_full": "Li4 Mn4 O4 F8",
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"spacegroup": 34
},
{
"id": "jvasp-95157",
"created_at": "2022-09-04T14:36:17.359305Z",
"updated_at": "2022-09-04T14:36:17.359326Z",
"structure_string": "Sr1 Cu3 Ru4 O12\n1.0\n6.110276 0.000000 -2.160355\n-3.055151 5.291691 -2.160392\n-0.000009 -0.000062 6.481040\nSr Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000001 0.000000 0.500000 Ru\n0.499999 -0.000000 -0.000000 Ru\n0.500000 0.499999 0.500000 Ru\n0.000001 0.500001 0.000000 Ru\n0.690370 0.175829 0.866196 O\n0.485446 0.309626 0.175818 O\n0.866193 0.690370 0.175820 O\n0.175829 0.485459 0.309637 O\n0.175829 0.866194 0.690367 O\n0.824172 0.133807 0.309634 O\n0.309629 0.175825 0.485458 O\n0.309631 0.824171 0.133804 O\n0.824172 0.514541 0.690364 O\n0.690371 0.824175 0.514542 O\n0.133808 0.309630 0.824180 O\n0.514554 0.690374 0.824180 O\n",
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"formula_full": "Sr1 Cu3 Ru4 O12",
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},
{
"id": "jvasp-88495",
"created_at": "2022-09-04T14:36:09.005626Z",
"updated_at": "2022-09-04T14:36:09.005652Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n5.471405 -0.002734 0.000000\n-2.716442 4.749445 0.000000\n-0.000000 0.000000 9.160096\nSr Mn O\n4 4 12\ndirect\n0.661293 0.338707 0.250000 Sr\n0.020316 0.020316 0.000000 Sr\n0.338706 0.661293 0.750000 Sr\n0.979684 0.979684 0.500000 Sr\n0.682709 0.347117 0.887572 Mn\n0.652883 0.317291 0.612429 Mn\n0.317291 0.652883 0.387572 Mn\n0.347116 0.682709 0.112429 Mn\n0.818967 0.636121 0.732481 O\n0.550922 0.550922 0.000000 O\n0.449077 0.449078 0.500000 O\n0.049511 0.551829 0.980290 O\n0.950488 0.448171 0.480290 O\n0.821006 0.178994 0.750000 O\n0.178993 0.821006 0.250000 O\n0.181032 0.363879 0.232481 O\n0.448170 0.950488 0.519710 O\n0.636120 0.818967 0.267519 O\n0.363879 0.181033 0.767519 O\n0.551829 0.049511 0.019710 O\n",
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}
]
}