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{
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"structure_string": "K12 Ga4 S12\n1.0\n7.730199 -0.037233 0.000000\n-1.601452 7.992286 0.000000\n0.000000 0.000000 12.457551\nK Ga S\n12 4 12\ndirect\n0.268243 0.609009 0.095176 K\n0.231757 0.890992 0.595176 K\n0.731757 0.390992 0.904824 K\n0.768243 0.109008 0.404824 K\n0.288324 0.427555 0.814567 K\n0.211677 0.072445 0.314567 K\n0.711677 0.572446 0.185433 K\n0.788324 0.927556 0.685433 K\n0.148213 0.524621 0.377671 K\n0.351788 0.975380 0.877671 K\n0.851788 0.475380 0.622329 K\n0.648213 0.024621 0.122329 K\n0.601589 0.665250 0.437163 Ga\n0.898412 0.834751 0.937163 Ga\n0.398412 0.334751 0.562837 Ga\n0.101589 0.165250 0.062837 Ga\n0.468602 0.625253 0.607263 S\n0.031399 0.874748 0.107263 S\n0.531399 0.374748 0.392737 S\n0.968602 0.125253 0.892737 S\n0.464670 0.810217 0.318841 S\n0.035330 0.689784 0.818840 S\n0.535330 0.189784 0.681159 S\n0.964670 0.310217 0.181159 S\n0.895620 0.766285 0.448828 S\n0.604381 0.733717 0.948828 S\n0.104381 0.233716 0.551172 S\n0.395620 0.266284 0.051172 S\n",
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{
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"structure_string": "Ca4 Bi8 O16\n1.0\n6.137182 0.000000 0.000000\n0.000000 6.850917 0.000000\n0.000000 0.000000 11.924319\nCa Bi O\n4 8 16\ndirect\n0.858961 0.500000 0.500000 Ca\n0.141039 0.000000 0.000000 Ca\n0.503194 0.500000 0.000000 Ca\n0.496806 0.000000 0.500000 Ca\n0.000000 0.750000 0.750000 Bi\n0.000000 0.250000 0.250000 Bi\n0.000000 0.750000 0.250000 Bi\n0.000000 0.250000 0.750000 Bi\n0.497828 0.500000 0.287546 Bi\n0.502172 0.000000 0.787546 Bi\n0.502172 0.000000 0.212455 Bi\n0.497828 0.500000 0.712455 Bi\n0.676368 0.742990 0.374297 O\n0.323632 0.242990 0.874297 O\n0.323632 0.757011 0.125703 O\n0.323632 0.757011 0.874297 O\n0.323632 0.242990 0.125703 O\n0.676368 0.257011 0.625703 O\n0.772956 0.500000 0.844608 O\n0.874266 0.000000 0.867214 O\n0.227043 0.000000 0.655392 O\n0.227043 0.000000 0.344608 O\n0.125734 0.500000 0.632786 O\n0.125734 0.500000 0.367214 O\n0.676368 0.257011 0.374297 O\n0.874266 0.000000 0.132786 O\n0.772956 0.500000 0.155392 O\n0.676368 0.742990 0.625703 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.916057263435858,
"density_atomic": 0.05584788580129089,
"volume": 501.36186174755426,
"volume_molar": 10.783113225497969,
"formula_full": "Ca4 Bi8 O16",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5481618599999998,
"spacegroup": 59
},
{
"id": "jvasp-14231",
"created_at": "2022-09-04T14:37:07.351690Z",
"updated_at": "2022-09-04T14:37:07.351720Z",
"structure_string": "Rb6 Mo4 Br18\n1.0\n3.730938 -6.462175 -0.000000\n3.730938 6.462175 0.000000\n-0.000000 0.000000 18.103093\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.930835 Rb\n0.666667 0.333333 0.430835 Rb\n0.333333 0.666667 0.569165 Rb\n0.666667 0.333333 0.069165 Rb\n0.333333 0.666667 0.328299 Mo\n0.666667 0.333333 0.828299 Mo\n0.333333 0.666667 0.171701 Mo\n0.666667 0.333333 0.671701 Mo\n0.170852 0.341704 0.409828 Br\n-0.009108 0.495446 0.250000 Br\n0.495446 0.504554 0.750000 Br\n0.495446 -0.009108 0.750000 Br\n0.504554 0.009108 0.250000 Br\n0.504554 0.495446 0.250000 Br\n0.009108 0.504554 0.750000 Br\n0.829149 0.658297 0.909828 Br\n0.170852 0.341704 0.090171 Br\n0.658297 0.829149 0.090171 Br\n0.170852 0.829149 0.090171 Br\n0.658297 0.829149 0.409828 Br\n0.341704 0.170852 0.909828 Br\n0.829149 0.658297 0.590171 Br\n0.341704 0.170852 0.590171 Br\n0.829149 0.170852 0.590171 Br\n0.829149 0.170852 0.909828 Br\n0.170852 0.829149 0.409828 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mo",
"Br"
],
"chemical_system": "Br-Mo-Rb",
"density": 4.441467352608704,
"density_atomic": 0.03207587455085668,
"volume": 872.9302128802652,
"volume_molar": 18.774673627220434,
"formula_full": "Rb6 Mo4 Br18",
"formula_reduced": "Rb3Mo2Br9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 0.6592991960714281,
"spacegroup": 194
}
]
}