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{
"id": "jvasp-23086",
"created_at": "2022-09-04T14:37:31.345135Z",
"updated_at": "2022-09-04T14:37:31.345156Z",
"structure_string": "Mg16 Pd8\n1.0\n7.399139 0.000000 4.271895\n2.466380 6.975976 4.271895\n0.000000 0.000000 8.543791\nMg Pd\n16 8\ndirect\n0.820019 0.429981 0.429980 Mg\n0.000000 0.000000 0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.179981 0.570020 0.570019 Mg\n0.820019 0.429981 0.820018 Mg\n0.820019 0.820020 0.429980 Mg\n0.429981 0.820020 0.820018 Mg\n0.429981 0.820020 0.429980 Mg\n0.179981 0.570020 0.179980 Mg\n0.570019 0.179981 0.570019 Mg\n0.570019 0.179981 0.179980 Mg\n0.179981 0.179981 0.570019 Mg\n0.570019 0.570020 0.179980 Mg\n0.429981 0.429981 0.820019 Mg\n0.781571 0.781572 0.155284 Pd\n0.844715 0.218429 0.218428 Pd\n0.218429 0.844715 0.218428 Pd\n0.218429 0.218429 0.844715 Pd\n0.781571 0.781572 0.781570 Pd\n0.781571 0.155285 0.781571 Pd\n0.155285 0.781572 0.781571 Pd\n0.218429 0.218429 0.218428 Pd\n",
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{
"id": "jvasp-58082",
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"updated_at": "2022-09-04T14:37:31.839376Z",
"structure_string": "Al4 Cr4 O14\n1.0\n5.750316 -0.000000 3.319947\n1.916772 5.421450 3.319947\n-0.000000 -0.000000 6.639893\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.655971 0.094029 0.094030 O\n0.094029 0.094029 0.655970 O\n0.655971 0.655971 0.094030 O\n0.905971 0.344029 0.344030 O\n0.344029 0.905970 0.344030 O\n0.344030 0.344029 0.905970 O\n0.344029 0.905970 0.905971 O\n0.905971 0.344029 0.905971 O\n0.094029 0.655971 0.655971 O\n0.655971 0.094029 0.655970 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n0.905971 0.905970 0.344030 O\n0.094029 0.655971 0.094030 O\n",
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"formula_full": "Al4 Cr4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-9592",
"created_at": "2022-09-04T14:37:32.674309Z",
"updated_at": "2022-09-04T14:37:32.674337Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n6.817070 -0.000000 3.935837\n2.272357 6.427195 3.935837\n-0.000000 -0.000000 7.871675\nTm Cd S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875000 Cd\n0.741945 0.741946 0.741945 S\n0.258055 0.258055 0.725834 S\n0.258055 0.725835 0.258055 S\n0.725835 0.258055 0.258055 S\n0.741945 0.274166 0.741945 S\n0.274166 0.741946 0.741945 S\n0.258055 0.258055 0.258055 S\n0.741945 0.741946 0.274165 S\n",
"nsites": 14,
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"elements": [
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"Cd",
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],
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"density_atomic": 0.040592112235354555,
"volume": 344.8945922997918,
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"formula_full": "Tm4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-58025",
"created_at": "2022-09-04T14:37:32.132330Z",
"updated_at": "2022-09-04T14:37:32.132353Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.471436 0.000000 -3.397587\n-1.783776 6.220744 -3.397587\n-0.298454 -0.396064 7.293446\nMg Ti S\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500001 Ti\n-0.000000 0.500000 -0.000001 Ti\n0.500001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.759088 0.777140 0.518177 S\n0.758966 0.240912 0.981824 S\n0.222860 0.240912 0.981824 S\n0.240912 0.222860 0.481823 S\n0.240912 0.758965 0.481823 S\n0.241034 0.759088 0.018176 S\n0.759089 0.241035 0.518178 S\n0.777140 0.759088 0.018176 S\n",
"nsites": 14,
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"spacegroup": 227
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{
"id": "jvasp-11285",
"created_at": "2022-09-04T14:37:32.481172Z",
"updated_at": "2022-09-04T14:37:32.481200Z",
"structure_string": "Mg2 V4 S8\n1.0\n6.408308 0.000000 -3.364444\n-1.766375 6.160060 -3.364444\n-0.295058 -0.391555 7.223223\nMg V S\n2 4 8\ndirect\n0.375000 0.624999 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n-0.000000 -0.000000 0.499999 V\n0.000000 0.500000 0.000000 V\n0.500000 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.761013 0.782804 0.522025 S\n0.760781 0.238987 0.977975 S\n0.217195 0.238987 0.977975 S\n0.238988 0.217195 0.477975 S\n0.238988 0.760780 0.477976 S\n0.239220 0.761012 0.022025 S\n0.761012 0.239219 0.522025 S\n0.782805 0.761012 0.022026 S\n",
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],
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"formula_full": "Mg2 V4 S8",
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"spacegroup": 227
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{
"id": "jvasp-11406",
"created_at": "2022-09-04T14:37:32.611249Z",
"updated_at": "2022-09-04T14:37:32.611267Z",
"structure_string": "Y4 Mg2 Se8\n1.0\n7.119376 -0.000000 4.110374\n2.373125 6.712213 4.110374\n-0.000000 -0.000000 8.220748\nY Mg Se\n4 2 8\ndirect\n0.500001 0.500000 0.499999 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500001 0.500000 -0.000001 Y\n0.875001 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.254209 0.254208 0.737374 Se\n0.745793 0.745791 0.745791 Se\n0.745793 0.745791 0.262625 Se\n0.254209 0.737374 0.254208 Se\n0.254209 0.254208 0.254208 Se\n0.262627 0.745791 0.745791 Se\n0.745792 0.262626 0.745791 Se\n0.737374 0.254208 0.254208 Se\n",
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{
"id": "jvasp-50042",
"created_at": "2022-09-04T14:37:32.863662Z",
"updated_at": "2022-09-04T14:37:32.863687Z",
"structure_string": "In4 Pt4 O14\n1.0\n7.135937 0.000540 0.000058\n3.567512 6.180219 0.000007\n3.567800 2.060247 5.826412\nIn Pt O\n4 4 14\ndirect\n-0.000017 0.000014 0.000011 In\n-0.000007 0.500005 0.500010 In\n0.499985 0.000009 0.499997 In\n0.000012 -0.000007 0.500008 In\n0.499995 0.500004 -0.000003 Pt\n0.000003 0.499998 0.000003 Pt\n0.500003 -0.000002 -0.000008 Pt\n0.500009 0.499992 0.499995 Pt\n0.407787 0.842187 0.907834 O\n0.407819 0.407818 0.342174 O\n0.842183 0.407821 0.342182 O\n0.842183 0.842178 0.907790 O\n0.592178 0.157811 0.657809 O\n0.407842 0.842178 0.342177 O\n0.157833 0.592165 0.657817 O\n0.592192 0.592171 0.657816 O\n0.592206 0.157821 0.092147 O\n0.842177 0.407819 0.907833 O\n0.157813 0.592189 0.092177 O\n0.124987 0.125009 0.625011 O\n0.157822 0.157817 0.092210 O\n0.874990 0.875006 0.375015 O\n",
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{
"id": "jvasp-20558",
"created_at": "2022-09-04T14:37:32.880548Z",
"updated_at": "2022-09-04T14:37:32.880579Z",
"structure_string": "Zr2 Mo4\n1.0\n4.659326 -0.000000 2.690064\n1.553109 4.392855 2.690064\n-0.000000 -0.000000 5.380126\nZr Mo\n2 4\ndirect\n0.125000 0.125000 0.125000 Zr\n0.875001 0.875001 0.874999 Zr\n-0.000000 0.500001 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500001 -0.000001 Mo\n0.500000 0.500001 0.499999 Mo\n",
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{
"id": "jvasp-17784",
"created_at": "2022-09-04T14:37:33.064815Z",
"updated_at": "2022-09-04T14:37:33.064843Z",
"structure_string": "Pu2 Pt4\n1.0\n4.651234 -0.000000 2.685391\n1.550412 4.385225 2.685391\n0.000000 -0.000000 5.370782\nPu Pt\n2 4\ndirect\n0.874999 0.875001 0.874999 Pu\n0.125000 0.125000 0.125000 Pu\n0.499999 0.500001 0.500000 Pt\n0.499999 0.500001 -0.000000 Pt\n-0.000000 0.500001 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:37:33.667038Z",
"updated_at": "2022-09-04T14:37:33.667058Z",
"structure_string": "Pr2 Ni4\n1.0\n4.504029 0.000000 2.600402\n1.501343 4.246439 2.600402\n-0.000000 -0.000000 5.200804\nPr Ni\n2 4\ndirect\n0.875000 0.875000 0.874999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.500000 -0.000000 0.499999 Ni\n",
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{
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"created_at": "2022-09-04T14:37:33.617310Z",
"updated_at": "2022-09-04T14:37:33.617336Z",
"structure_string": "Yb4 Ru4 O14\n1.0\n6.199131 -0.000000 3.579071\n2.066377 5.844597 3.579071\n-0.000000 -0.000000 7.158140\nYb Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 -0.000000 Yb\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.072181 0.677820 0.072180 O\n0.677819 0.072181 0.677819 O\n0.677819 0.072181 0.072181 O\n0.625000 0.625000 0.625000 O\n0.927819 0.322181 0.322180 O\n0.322181 0.927820 0.322180 O\n0.322181 0.322181 0.927819 O\n0.927820 0.927820 0.322180 O\n0.927819 0.322181 0.927819 O\n0.072181 0.677820 0.677819 O\n0.322181 0.927820 0.927819 O\n0.375000 0.375000 0.375000 O\n0.677820 0.677820 0.072180 O\n0.072181 0.072181 0.677819 O\n",
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{
"id": "jvasp-56535",
"created_at": "2022-09-04T14:37:33.618321Z",
"updated_at": "2022-09-04T14:37:33.618350Z",
"structure_string": "Mg4 Sn2\n1.0\n5.103401 -0.000000 2.946451\n1.701134 4.811535 2.946451\n-0.000000 -0.000000 5.892901\nMg Sn\n4 2\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000001 0.500000 0.500000 Mg\n0.499999 0.500000 0.500000 Mg\n0.499999 0.500000 -0.000000 Mg\n0.874999 0.875001 0.875000 Sn\n0.125000 0.125000 0.125000 Sn\n",
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}
]
}