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{
"id": "jvasp-39820",
"created_at": "2022-09-04T14:37:41.231041Z",
"updated_at": "2022-09-04T14:37:41.231074Z",
"structure_string": "Yb1 Pm1 Ag2\n1.0\n-0.000000 3.643874 3.643874\n3.643874 -0.000000 3.643874\n3.643874 3.643874 -0.000000\nYb Pm Ag\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Yb\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Ag\n0.499999 0.499999 0.499999 Ag\n",
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{
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"structure_string": "Co4\n1.0\n2.150738 -0.000089 -1.240449\n0.000165 8.023987 -0.000285\n0.000190 0.000089 2.482819\nCo\n4\ndirect\n0.666687 0.625002 0.333272 Co\n0.333273 0.874994 0.666686 Co\n0.666688 0.125006 0.333273 Co\n0.333272 0.374998 0.666687 Co\n",
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{
"id": "jvasp-41321",
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"structure_string": "Na1 Nd1 Tl2\n1.0\n-0.000000 3.817957 3.817957\n3.817957 0.000000 3.817957\n3.817957 3.817957 -0.000000\nNa Nd Tl\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Tl\n0.499999 0.499999 0.499999 Tl\n",
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},
{
"id": "jvasp-35908",
"created_at": "2022-09-04T14:37:34.852245Z",
"updated_at": "2022-09-04T14:37:34.852272Z",
"structure_string": "K2 Cd2 As2\n1.0\n4.583222 -0.000000 0.000000\n0.000000 4.583222 0.000000\n0.000000 -0.000000 7.907407\nK Cd As\n2 2 2\ndirect\n0.500000 0.000000 0.349132 K\n0.000000 0.500000 0.650869 K\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.788359 As\n0.000000 0.500000 0.211642 As\n",
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"spacegroup": 129
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{
"id": "jvasp-58331",
"created_at": "2022-09-04T14:37:36.066571Z",
"updated_at": "2022-09-04T14:37:36.066600Z",
"structure_string": "Na4 Li2 Al2 F12\n1.0\n0.000000 5.269209 -0.002274\n5.383327 0.000000 0.000000\n0.000000 -5.251449 -7.486539\nNa Li Al F\n4 2 2 12\ndirect\n0.760500 0.954614 0.750188 Na\n0.239500 0.045386 0.249811 Na\n0.760500 0.545386 0.250188 Na\n0.239500 0.454614 0.749812 Na\n-0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.266505 0.778114 0.456602 F\n0.819578 0.694181 0.540010 F\n0.180422 0.305820 0.459989 F\n0.819578 0.805820 0.040010 F\n0.733495 0.221887 0.543397 F\n0.343667 0.477977 0.263063 F\n0.656333 0.522023 0.736937 F\n0.656333 0.977978 0.236937 F\n0.733495 0.278114 0.043397 F\n0.343667 0.022023 0.763063 F\n0.180422 0.194180 0.959989 F\n0.266505 0.721887 0.956602 F\n",
"nsites": 20,
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"elements": [
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"F"
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"volume": 212.42651663073488,
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"formula_full": "Na4 Li2 Al2 F12",
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{
"id": "jvasp-22366",
"created_at": "2022-09-04T14:37:51.521689Z",
"updated_at": "2022-09-04T14:37:51.521712Z",
"structure_string": "Rb2 Mg1 F4\n1.0\n3.910276 0.000000 -1.103127\n-0.311203 3.897872 -1.103127\n-0.001728 -0.001872 7.475852\nRb Mg F\n2 1 4\ndirect\n0.649772 0.649771 0.299542 Rb\n0.350229 0.350229 0.700457 Rb\n0.000000 0.000000 0.000000 Mg\n0.500001 -0.000000 -0.000000 F\n0.000000 0.500000 -0.000000 F\n0.853932 0.853931 0.707862 F\n0.146069 0.146069 0.292137 F\n",
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"volume": 113.92895936917502,
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"formula_full": "Rb2 Mg1 F4",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-39647",
"created_at": "2022-09-04T14:37:42.451401Z",
"updated_at": "2022-09-04T14:37:42.451421Z",
"structure_string": "Yb2 Ag1 Ge1\n1.0\n0.000001 3.558848 3.558849\n3.558845 -0.000000 3.558850\n3.558842 3.558846 0.000003\nYb Ag Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.499998 0.499999 Yb\n0.250000 0.249999 0.250000 Ag\n0.750001 0.749998 0.750000 Ge\n",
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"density": 9.699796849016321,
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{
"id": "jvasp-41353",
"created_at": "2022-09-04T14:37:43.177453Z",
"updated_at": "2022-09-04T14:37:43.177475Z",
"structure_string": "Yb1 Nd1 Hg2\n1.0\n-0.000000 3.755798 3.755798\n3.755798 0.000000 3.755798\n3.755798 3.755798 0.000000\nYb Nd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250001 0.250001 0.250001 Nd\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"Nd",
"Hg"
],
"chemical_system": "Hg-Nd-Yb",
"density": 11.259425344906818,
"density_atomic": 0.037750552890576064,
"volume": 105.95871301791047,
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"formula_full": "Yb1 Nd1 Hg2",
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{
"id": "jvasp-58854",
"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
"nsites": 22,
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"elements": [
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"Cd",
"Br"
],
"chemical_system": "Br-Cd-Rb",
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"density_atomic": 0.027892782628074018,
"volume": 788.7345014425722,
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"formula_full": "Rb8 Cd2 Br12",
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"spacegroup": 167
},
{
"id": "jvasp-38284",
"created_at": "2022-09-04T14:37:42.365084Z",
"updated_at": "2022-09-04T14:37:42.365114Z",
"structure_string": "Nd1 Mg1 Tl2\n1.0\n0.000000 3.771391 3.771391\n3.771391 0.000000 3.771391\n3.771391 3.771391 -0.000000\nNd Mg Tl\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Nd\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n0.499999 0.499999 0.499999 Tl\n",
"nsites": 4,
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],
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"density": 8.935651227525673,
"density_atomic": 0.03728424169672954,
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"formula_full": "Nd1 Mg1 Tl2",
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},
{
"id": "jvasp-109102",
"created_at": "2022-09-04T14:37:50.939112Z",
"updated_at": "2022-09-04T14:37:50.939137Z",
"structure_string": "Li2 Sn1 F6\n1.0\n4.962890 -0.000000 0.000000\n-2.481445 4.297989 0.000000\n-0.000000 -0.000000 4.587861\nLi Sn F\n2 1 6\ndirect\n0.666667 0.333333 0.500000 Li\n0.333334 0.666667 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.329206 0.329206 0.254326 F\n0.670795 0.670795 0.745674 F\n0.670795 0.000000 0.254326 F\n0.329205 0.000000 0.745674 F\n0.000001 0.670795 0.254326 F\n0.000000 0.329206 0.745674 F\n",
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"formula_full": "Li2 Sn1 F6",
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{
"id": "jvasp-98566",
"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
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],
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"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
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"spacegroup": 205
}
]
}