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"structure_string": "Pr1 Sb12 Os4\n1.0\n7.715208 -0.000000 -2.727737\n-3.857604 6.681566 -2.727737\n0.000000 0.000000 8.183213\nPr Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.504703 0.843514 0.661188 Sb\n0.661189 0.504702 0.843513 Sb\n0.843514 0.338812 0.182326 Sb\n0.661189 0.817674 0.156486 Sb\n0.338812 0.182327 0.843513 Sb\n0.843515 0.661189 0.504702 Sb\n0.495298 0.156486 0.338812 Sb\n0.338812 0.495298 0.156486 Sb\n0.156486 0.338812 0.495298 Sb\n0.817674 0.156486 0.661188 Sb\n0.182327 0.843514 0.338812 Sb\n0.156487 0.661189 0.817673 Sb\n0.500001 0.500000 0.500000 Os\n-0.000000 -0.000000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 -0.000000 Os\n",
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"structure_string": "Te7 Mo6 S5\n1.0\n-1.873862 -2.849220 0.000023\n6.389491 -6.243303 0.081980\n-1.386872 2.953060 14.079585\nTe Mo S\n7 6 5\ndirect\n0.471410 0.173011 0.115842 Te\n0.906232 0.579543 0.391997 Te\n0.102133 0.413907 0.618153 Te\n0.517850 0.844865 0.880573 Te\n0.147844 0.819435 0.115124 Te\n0.425978 0.767387 0.619346 Te\n0.193893 0.495624 0.883398 Te\n0.303061 0.650099 0.256228 Mo\n0.705746 0.339439 0.750916 Mo\n0.633369 0.981020 0.247768 Mo\n0.032420 0.685154 0.749971 Mo\n0.970013 0.314925 0.254977 Mo\n0.358753 0.032987 0.750505 Mo\n0.222696 0.908538 0.353922 S\n0.563756 0.228447 0.355977 S\n0.848909 0.161816 0.859651 S\n0.823388 0.507526 0.154290 S\n0.772534 0.096276 0.641357 S\n",
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"created_at": "2022-09-04T14:38:48.616479Z",
"updated_at": "2022-09-04T14:38:48.616508Z",
"structure_string": "Bi6 As4 O20\n1.0\n6.667483 0.027356 -2.009026\n-1.014472 6.624089 -2.609967\n0.041153 -0.060801 9.558196\nBi As O\n6 4 20\ndirect\n0.234811 0.605606 0.487656 Bi\n0.765188 0.394395 0.512344 Bi\n0.263220 0.218709 0.686836 Bi\n0.736780 0.781292 0.313163 Bi\n0.202572 0.817201 0.900152 Bi\n0.797428 0.182799 0.099848 Bi\n0.690424 0.631772 0.902095 As\n0.309576 0.368229 0.097905 As\n0.235716 0.972245 0.291871 As\n0.764284 0.027756 0.708129 As\n0.397450 0.833449 0.204107 O\n0.389277 0.134424 0.042866 O\n0.610723 0.865576 0.957134 O\n0.263770 0.432431 0.934802 O\n0.736230 0.567570 0.065197 O\n0.516746 0.501610 0.261962 O\n0.483253 0.498391 0.738038 O\n0.602550 0.166552 0.795892 O\n0.876022 0.141810 0.613664 O\n0.049426 0.970817 0.127466 O\n0.645824 0.797706 0.557396 O\n0.354175 0.202295 0.442604 O\n0.950573 0.029183 0.872534 O\n0.884419 0.602779 0.822229 O\n0.793347 0.124899 0.312806 O\n0.206652 0.875101 0.687194 O\n0.901487 0.539713 0.378294 O\n0.098513 0.460287 0.621706 O\n0.123978 0.858191 0.386336 O\n0.115580 0.397222 0.177771 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 7.376236210586635,
"density_atomic": 0.07112792004146216,
"volume": 421.77530261692294,
"volume_molar": 8.46663413816902,
"formula_full": "Bi6 As4 O20",
"formula_reduced": "Bi3(AsO5)2",
"formula_anonymous": "A2B3C10",
"energy_above_hull": 2.51664076,
"spacegroup": 2
},
{
"id": "jvasp-40245",
"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.8338060984010807,
"density_atomic": 0.06166679550265065,
"volume": 421.62074075800535,
"volume_molar": 9.765613262231449,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 1.7815255567948711,
"spacegroup": 13
}
]
}