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"structure_string": "Cd8 Ge4 O16\n1.0\n5.283340 0.000000 0.000000\n-0.000000 6.663155 0.000000\n0.000000 0.000000 11.280954\nCd Ge O\n8 4 16\ndirect\n0.487473 0.749999 0.781020 Cd\n0.987473 0.250000 0.718979 Cd\n0.512527 0.250000 0.218979 Cd\n0.012527 0.749999 0.281021 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.565885 0.749999 0.099059 Ge\n0.065885 0.250000 0.400941 Ge\n0.434115 0.250000 0.900941 Ge\n0.934115 0.749999 0.599059 Ge\n0.731352 0.250000 0.403252 O\n0.231352 0.749999 0.096748 O\n0.711149 0.749999 0.952718 O\n0.211149 0.250000 0.547282 O\n0.288851 0.250000 0.047282 O\n0.788851 0.749999 0.452718 O\n0.721746 0.961737 0.165766 O\n0.721746 0.538262 0.165766 O\n0.278254 0.461738 0.834233 O\n0.778254 0.538262 0.665766 O\n0.278254 0.038262 0.834233 O\n0.778254 0.961737 0.665766 O\n0.768648 0.250000 0.903252 O\n0.221746 0.461738 0.334233 O\n0.221746 0.038262 0.334233 O\n0.268648 0.749999 0.596747 O\n",
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{
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"structure_string": "Al8 Bi4 S16\n1.0\n7.549426 0.000000 0.000000\n0.000000 7.549426 0.000000\n-0.000000 0.000000 12.003639\nAl Bi S\n8 4 16\ndirect\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.132084 Bi\n0.500000 0.500000 0.367916 Bi\n0.000000 0.000000 0.867916 Bi\n0.500000 0.500000 0.632084 Bi\n0.163620 0.342182 0.124888 S\n0.157818 0.663620 0.375112 S\n0.342182 0.163620 0.875112 S\n0.657818 0.836381 0.875112 S\n0.157818 0.336380 0.624888 S\n0.663620 0.157818 0.624888 S\n0.657818 0.163620 0.124888 S\n0.663620 0.842183 0.375112 S\n0.163620 0.657818 0.875112 S\n0.336380 0.157818 0.375112 S\n0.842183 0.663620 0.624888 S\n0.342182 0.836381 0.124888 S\n0.836381 0.657818 0.124888 S\n0.836381 0.342182 0.875112 S\n0.842183 0.336380 0.375112 S\n0.336380 0.842183 0.624888 S\n",
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"structure_string": "Al4 Bi6 O18\n1.0\n-5.257377 -0.001701 0.000586\n2.627052 5.038382 -0.028510\n0.001132 -0.805840 -13.808980\nAl Bi O\n4 6 18\ndirect\n0.970422 0.919086 0.756128 Al\n0.629687 0.247122 0.107760 Al\n0.617242 0.246302 0.607735 Al\n0.948673 0.919288 0.256136 Al\n0.333351 0.679760 0.149645 Bi\n0.697324 0.355390 0.849249 Bi\n0.019834 0.038166 0.487445 Bi\n0.657743 0.355379 0.349057 Bi\n0.346177 0.679082 0.649802 Bi\n0.018046 0.038076 0.987487 Bi\n0.737412 0.760135 0.865722 O\n0.214964 0.018924 0.646804 O\n0.374977 0.925886 0.029712 O\n0.987367 0.193777 0.345223 O\n0.653428 0.545228 0.686770 O\n0.335985 0.061591 0.210075 O\n0.989483 0.408162 0.561200 O\n0.892322 0.546177 0.186940 O\n0.123250 0.672906 0.777744 O\n0.206279 0.193635 0.845084 O\n0.804127 0.019946 0.147146 O\n0.477481 0.354784 0.503439 O\n0.549597 0.673115 0.277754 O\n0.419179 0.408805 0.061219 O\n0.022786 0.760435 0.366012 O\n0.725156 0.061148 0.710001 O\n0.551189 0.924833 0.529731 O\n0.878158 0.356114 0.003568 O\n",
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"structure_string": "Cd1 H14 C9 O4\n1.0\n3.950046 0.107478 0.569214\n1.156631 4.384021 0.165822\n0.045335 0.076126 12.803862\nCd H C O\n1 14 9 4\ndirect\n0.884156 0.501441 0.166231 Cd\n0.890091 0.080028 0.605938 H\n0.426141 0.492643 0.837430 H\n0.042187 0.408254 0.899902 H\n0.313207 0.521575 0.646070 H\n0.881857 0.543495 0.707408 H\n0.895257 0.406591 0.527604 H\n0.545248 0.875770 0.555616 H\n0.687422 0.851857 0.893647 H\n0.125674 0.918974 0.017006 H\n0.537279 0.002717 0.724404 H\n0.105319 -0.001943 0.775476 H\n0.540134 0.649050 0.399132 H\n0.088680 0.753283 0.447549 H\n0.538693 0.187518 0.468458 H\n0.615224 0.154151 0.018893 C\n0.533255 0.073751 0.927198 C\n0.308423 0.300815 0.857887 C\n0.275661 0.151510 0.756103 C\n0.379446 0.039850 0.505368 C\n0.054268 0.230644 0.575841 C\n0.310780 0.847868 0.418891 C\n0.228234 0.011448 0.316049 C\n0.130395 0.381863 0.671426 C\n0.897787 0.957171 0.065718 O\n0.364769 0.874163 0.228988 O\n0.010642 0.282353 0.320176 O\n0.465488 0.408131 0.073417 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.253702119964181,
"density_atomic": 0.12726010759846548,
"volume": 220.02181617154022,
"volume_molar": 4.7321512401994985,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.481034419642857,
"spacegroup": 1
},
{
"id": "jvasp-40726",
"created_at": "2022-09-04T14:37:20.196883Z",
"updated_at": "2022-09-04T14:37:20.196898Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n5.784142 -0.000426 -0.000016\n0.000319 6.068663 -0.001099\n0.000676 0.001570 8.482303\nLi V O F\n4 8 12 4\ndirect\n0.015839 0.000003 0.019389 Li\n0.515874 0.000001 0.230537 Li\n0.484154 0.499998 0.519385 Li\n0.984134 0.500003 0.730533 Li\n0.499982 0.749959 0.875007 V\n0.499983 0.250038 0.875006 V\n0.260037 -0.000000 0.646438 V\n0.759805 -0.000001 0.603578 V\n0.000016 0.249960 0.375010 V\n0.239970 0.500000 0.146440 V\n0.740192 0.500000 0.103577 V\n0.000021 0.750037 0.375005 V\n0.014342 0.777080 0.610279 O\n0.727736 0.500000 0.877710 O\n0.272350 -0.000003 0.872319 O\n0.514353 0.776898 0.639720 O\n0.514354 0.223100 0.639718 O\n0.014344 0.222921 0.610283 O\n0.485656 0.277070 0.110281 O\n0.227649 0.499999 0.372317 O\n0.985644 0.276909 0.139722 O\n0.985654 0.723091 0.139718 O\n0.485661 0.722929 0.110283 O\n0.772262 -0.000005 0.377712 O\n0.749707 0.000000 0.872032 F\n0.750290 0.499998 0.372034 F\n0.249796 0.000003 0.377978 F\n0.250207 0.499996 0.877978 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.9222302835449323,
"density_atomic": 0.09403992312183955,
"volume": 297.745883561844,
"volume_molar": 6.403812933999982,
"formula_full": "Li4 V8 O12 F4",
"formula_reduced": "LiV2O3F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.3287484546428576,
"spacegroup": 62
}
]
}