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{
"id": "jvasp-31661",
"created_at": "2022-09-04T14:37:10.289846Z",
"updated_at": "2022-09-04T14:37:10.289869Z",
"structure_string": "Cu2 Au2 Se8\n1.0\n0.000000 4.329312 -0.015963\n7.567969 0.000000 0.000000\n0.000000 -0.453126 -8.191507\nCu Au Se\n2 2 8\ndirect\n0.978854 0.250000 0.341936 Cu\n0.021144 0.750000 0.658064 Cu\n0.500000 0.500000 -0.000000 Au\n0.500000 0.000000 -0.000000 Au\n0.586404 0.002149 0.306372 Se\n0.413594 0.502149 0.693628 Se\n0.413594 0.997851 0.693628 Se\n0.586404 0.497851 0.306372 Se\n0.934347 0.750000 0.364942 Se\n0.065651 0.250000 0.635058 Se\n0.863642 0.750000 0.937807 Se\n0.136357 0.250000 0.062193 Se\n",
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{
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"updated_at": "2022-09-04T14:38:28.479371Z",
"structure_string": "Li4 Co6 Sb2 O16\n1.0\n2.874343 -4.978508 0.000000\n2.874343 4.978508 -0.000000\n0.000000 -0.000000 9.380051\nLi Co Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.099788 Li\n0.000000 0.000000 0.005231 Li\n0.000000 0.000000 0.505230 Li\n0.333332 0.666667 0.599788 Li\n0.169610 0.339220 0.284412 Co\n0.169610 0.830389 0.284412 Co\n0.660779 0.830389 0.284412 Co\n0.830389 0.660779 0.784412 Co\n0.339221 0.169610 0.784412 Co\n0.830389 0.169610 0.784412 Co\n0.666667 0.333332 0.508061 Sb\n0.333332 0.666667 0.008061 Sb\n0.158688 0.841311 0.900699 O\n0.158688 0.317377 0.900699 O\n0.333332 0.666667 0.387269 O\n0.483824 0.967648 0.166183 O\n0.032351 0.516175 0.166183 O\n0.841310 0.158689 0.400699 O\n0.967648 0.483824 0.666183 O\n0.516175 0.483824 0.666183 O\n0.841310 0.682621 0.400699 O\n0.000000 0.000000 0.191844 O\n0.000000 0.000000 0.691844 O\n0.666667 0.333332 0.887269 O\n0.483824 0.516175 0.166183 O\n0.317378 0.158689 0.400699 O\n0.516175 0.032351 0.666183 O\n0.682622 0.841311 0.900699 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.10430017442495426,
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"formula_full": "Li4 Co6 Sb2 O16",
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{
"id": "jvasp-36483",
"created_at": "2022-09-04T14:37:33.659958Z",
"updated_at": "2022-09-04T14:37:33.659977Z",
"structure_string": "Ba3 Sb2\n1.0\n6.451010 -0.000000 -0.000000\n-0.000000 6.451010 -0.000000\n0.000000 -0.000000 6.451010\nBa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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"density": 4.054518727099508,
"density_atomic": 0.01862459591754034,
"volume": 268.46220031496534,
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"formula_full": "Ba3 Sb2",
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"spacegroup": 221
},
{
"id": "jvasp-29664",
"created_at": "2022-09-04T14:38:06.702985Z",
"updated_at": "2022-09-04T14:38:06.703007Z",
"structure_string": "Nb4 Se8\n1.0\n3.497997 0.000000 0.000000\n-1.748998 3.029353 0.000000\n0.000000 -0.000000 25.335866\nNb Se\n4 8\ndirect\n0.333333 0.666666 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.248666 Nb\n0.000000 0.000000 0.751334 Nb\n0.333333 0.666666 0.314872 Se\n0.333333 0.666666 0.066162 Se\n0.333333 0.666666 0.685129 Se\n0.666667 0.333333 0.182632 Se\n0.666667 0.333333 0.433787 Se\n0.666667 0.333333 0.566213 Se\n0.333333 0.666666 0.933839 Se\n0.666667 0.333333 0.817369 Se\n",
"nsites": 12,
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"elements": [
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"density": 6.205506429553966,
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"volume": 268.47575304424856,
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"formula_full": "Nb4 Se8",
"formula_reduced": "NbSe2",
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"spacegroup": 187
},
{
"id": "jvasp-116743",
"created_at": "2022-09-04T14:38:44.812157Z",
"updated_at": "2022-09-04T14:38:44.812184Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.590205 0.000029 0.000000\n-3.795124 6.573255 0.000000\n-0.000000 -0.000000 5.381290\nSr Al N\n6 2 6\ndirect\n0.924647 0.641604 0.250000 Sr\n0.716956 0.075356 0.250000 Sr\n0.358396 0.283042 0.250000 Sr\n0.075354 0.358397 0.750000 Sr\n0.283044 0.924645 0.750000 Sr\n0.641604 0.716959 0.750000 Sr\n0.666667 0.333334 0.750000 Al\n0.333334 0.666667 0.250000 Al\n0.895863 0.591045 0.750000 N\n0.695181 0.104138 0.750000 N\n0.408958 0.304819 0.750000 N\n0.104138 0.408956 0.250000 N\n0.304820 0.895863 0.250000 N\n0.591042 0.695182 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
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"volume": 268.4858123564893,
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"formula_full": "Sr6 Al2 N6",
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},
{
"id": "jvasp-23721",
"created_at": "2022-09-04T14:37:37.173063Z",
"updated_at": "2022-09-04T14:37:37.173087Z",
"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.247272 0.000000 -0.000000\n0.000000 9.247272 0.000000\n-0.000000 0.000000 3.139898\nSc Si B Ir\n4 2 4 10\ndirect\n0.175236 0.675236 0.000000 Sc\n0.675236 0.824763 0.000000 Sc\n0.324763 0.175236 0.000000 Sc\n0.824763 0.324763 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.124020 0.375980 0.000000 B\n0.624020 0.124020 0.000000 B\n0.375980 0.875980 0.000000 B\n0.875980 0.624020 0.000000 B\n0.212266 0.929445 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287733 0.429446 0.500000 Ir\n0.712267 0.570554 0.500000 Ir\n0.570554 0.287733 0.500000 Ir\n0.429446 0.712267 0.500000 Ir\n0.929445 0.787732 0.500000 Ir\n0.787732 0.070554 0.500000 Ir\n0.070554 0.212266 0.500000 Ir\n",
"nsites": 20,
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],
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"density": 13.61466504653186,
"density_atomic": 0.07448815049699087,
"volume": 268.49908161980676,
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"formula_full": "Sc4 Si2 B4 Ir10",
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},
{
"id": "jvasp-46797",
"created_at": "2022-09-04T14:38:08.940306Z",
"updated_at": "2022-09-04T14:38:08.940332Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.656087 4.098530 0.000000\n-2.656087 4.098530 0.000000\n0.000000 0.000000 12.332262\nMn Si O\n4 4 14\ndirect\n0.042912 0.957088 0.000000 Mn\n0.042912 0.957088 0.500000 Mn\n0.014504 0.928698 0.250000 Mn\n0.071302 0.985496 0.750000 Mn\n0.384795 0.298993 0.130958 Si\n0.384795 0.298993 0.369042 Si\n0.701007 0.615205 0.630958 Si\n0.701007 0.615205 0.869042 Si\n0.841604 0.243621 0.635115 O\n0.841604 0.243621 0.864885 O\n0.262140 0.176336 0.469226 O\n0.262140 0.176336 0.030774 O\n0.823664 0.737860 0.969226 O\n0.823664 0.737860 0.530774 O\n0.329423 0.755769 0.635112 O\n0.282819 0.197064 0.250000 O\n0.329423 0.755769 0.864888 O\n0.756379 0.158395 0.135115 O\n0.244231 0.670576 0.364888 O\n0.244231 0.670576 0.135112 O\n0.802936 0.717181 0.750000 O\n0.756379 0.158395 0.364885 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Mn4 Si4 O14",
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"spacegroup": 63
},
{
"id": "jvasp-32267",
"created_at": "2022-09-04T14:38:04.993590Z",
"updated_at": "2022-09-04T14:38:04.993614Z",
"structure_string": "H8 Se4 O12\n1.0\n5.065709 0.000000 0.000000\n0.000000 5.882237 0.000000\n0.000000 0.000000 9.011356\nH Se O\n8 4 12\ndirect\n0.340686 0.932583 0.545253 H\n0.840686 0.067418 0.954748 H\n0.159314 0.432583 0.454748 H\n0.659314 0.567418 0.045252 H\n0.678658 0.806959 0.385528 H\n0.178658 0.193041 0.114472 H\n0.821342 0.306959 0.614472 H\n0.321342 0.693042 0.885529 H\n0.894817 0.755761 0.788749 Se\n0.394817 0.244239 0.711251 Se\n0.105183 0.744240 0.288749 Se\n0.605183 0.255761 0.211251 Se\n0.646508 0.547068 0.158590 O\n0.146508 0.452932 0.341410 O\n0.853492 0.047068 0.841410 O\n0.353492 0.952932 0.658591 O\n0.357278 0.877849 0.374755 O\n0.857278 0.122152 0.125245 O\n0.865354 0.822098 0.423840 O\n0.642722 0.622152 0.874755 O\n0.365354 0.177902 0.076160 O\n0.142722 0.377849 0.625245 O\n0.134646 0.677903 0.923840 O\n0.634646 0.322098 0.576161 O\n",
"nsites": 24,
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],
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"density_atomic": 0.0893795858305531,
"volume": 268.5176908908427,
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"formula_full": "H8 Se4 O12",
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"spacegroup": 19
},
{
"id": "jvasp-120571",
"created_at": "2022-09-04T14:38:46.185630Z",
"updated_at": "2022-09-04T14:38:46.185660Z",
"structure_string": "Zr4 Cr4 O16\n1.0\n4.713025 -0.026130 0.001816\n0.063671 11.643426 -0.053256\n-0.001766 0.022665 4.893096\nZr Cr O\n4 4 16\ndirect\n-0.000019 0.170345 0.249990 Zr\n0.999979 0.829656 0.749968 Zr\n0.500027 0.670346 0.249995 Zr\n0.499979 0.329655 0.750028 Zr\n0.000027 0.565799 0.750029 Cr\n0.499991 0.065797 0.749964 Cr\n0.000008 0.434203 0.250036 Cr\n0.499982 0.934202 0.249977 Cr\n0.775002 0.552278 0.069524 O\n0.775008 0.447714 0.569528 O\n0.225023 0.552284 0.430530 O\n0.225031 0.447724 0.930534 O\n0.274982 0.947711 0.930478 O\n0.274969 0.052273 0.430482 O\n0.776907 0.315869 0.091359 O\n0.276910 0.815861 0.408636 O\n0.723107 0.815878 0.091340 O\n0.723082 0.184138 0.591345 O\n0.724989 0.052290 0.069474 O\n0.276886 0.184124 0.908645 O\n0.223101 0.684137 0.908657 O\n0.223100 0.315869 0.408660 O\n0.776908 0.684126 0.591357 O\n0.725001 0.947726 0.569469 O\n",
"nsites": 24,
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"spacegroup": 60
},
{
"id": "jvasp-48562",
"created_at": "2022-09-04T14:37:03.656906Z",
"updated_at": "2022-09-04T14:37:03.656934Z",
"structure_string": "Mn8 O2 F12\n1.0\n7.193126 0.000000 -0.000000\n-0.000000 7.193126 0.000000\n0.000000 -0.000000 5.190811\nMn O F\n8 2 12\ndirect\n0.500000 0.750246 0.805161 Mn\n0.250246 0.000000 0.305161 Mn\n0.749755 0.000000 0.305161 Mn\n0.500000 0.249755 0.805161 Mn\n0.000000 0.250246 0.694839 Mn\n0.750246 0.500000 0.194839 Mn\n0.249755 0.500000 0.194839 Mn\n0.000000 0.749755 0.694839 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.912223 F\n0.000000 0.500000 0.412223 F\n0.708813 0.291187 0.500000 F\n0.291187 0.291187 0.500000 F\n0.208813 0.208813 0.000000 F\n0.208813 0.791188 0.000000 F\n0.500000 0.000000 0.587776 F\n0.500000 0.000000 0.087776 F\n0.791188 0.791188 0.000000 F\n0.291187 0.708813 0.500000 F\n0.791188 0.208813 0.000000 F\n0.708813 0.708813 0.500000 F\n",
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"volume": 268.57807197423614,
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"formula_full": "Mn8 O2 F12",
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},
{
"id": "jvasp-112380",
"created_at": "2022-09-04T14:38:40.668696Z",
"updated_at": "2022-09-04T14:38:40.668725Z",
"structure_string": "Ba2 Ti4 O13\n1.0\n7.342580 -0.027637 1.131887\n6.316567 3.743692 1.131887\n0.034564 0.009403 9.714784\nBa Ti O\n2 4 13\ndirect\n0.424746 0.424744 0.759678 Ba\n0.575255 0.575254 0.240322 Ba\n0.131852 0.131851 0.884690 Ti\n0.868149 0.868147 0.115310 Ti\n0.169142 0.169141 0.575128 Ti\n0.830860 0.830857 0.424872 Ti\n0.306093 0.306091 0.447632 O\n0.761601 0.761599 0.253432 O\n0.238401 0.238399 0.746568 O\n0.936572 0.936569 0.284218 O\n0.063430 0.063429 0.715782 O\n0.621039 0.621036 0.892632 O\n0.160395 0.160395 0.065534 O\n0.693909 0.693907 0.552368 O\n0.378963 0.378962 0.107368 O\n0.889357 0.889354 0.577956 O\n0.110645 0.110644 0.422045 O\n0.839606 0.839603 0.934467 O\n0.000000 0.000000 0.000000 O\n",
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],
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"volume": 268.58091575548366,
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"formula_full": "Ba2 Ti4 O13",
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{
"id": "jvasp-107486",
"created_at": "2022-09-04T14:37:02.757360Z",
"updated_at": "2022-09-04T14:37:02.757388Z",
"structure_string": "K2 Pd1 Br6\n1.0\n6.271853 -0.000000 3.621056\n2.090618 5.913160 3.621056\n-0.000000 -0.000000 7.242113\nK Pd Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Pd\n0.755239 0.244761 0.244762 Br\n0.244761 0.755239 0.755239 Br\n0.244761 0.755239 0.244762 Br\n0.755239 0.244761 0.755239 Br\n0.244761 0.244761 0.755239 Br\n0.755239 0.755239 0.244762 Br\n",
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}
]
}