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"structure_string": "Ca4 As6 Pb6 Cl2 O24\n1.0\n10.290352 -0.000000 0.000000\n-5.145176 8.911707 -0.000000\n-0.000000 -0.000000 7.126711\nCa As Pb Cl O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.505421 Ca\n0.333333 0.666667 0.494579 Ca\n0.666667 0.333333 0.994579 Ca\n0.333333 0.666667 0.005421 Ca\n0.608570 0.030703 0.250000 As\n0.030703 0.422133 0.750000 As\n0.577866 0.608570 0.750000 As\n0.391430 0.969297 0.750000 As\n0.969296 0.577867 0.250000 As\n0.422133 0.391430 0.250000 As\n0.259130 0.021701 0.250000 Pb\n0.740870 0.978299 0.750000 Pb\n0.978298 0.237429 0.250000 Pb\n0.021701 0.762572 0.750000 Pb\n0.237429 0.259130 0.750000 Pb\n0.762571 0.740870 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.844088 0.365992 0.750000 O\n0.908314 0.634162 0.442790 O\n0.616992 0.470829 0.250000 O\n0.365838 0.274152 0.057210 O\n0.478096 0.844089 0.250000 O\n0.853836 0.383008 0.250000 O\n0.091686 0.365838 0.942790 O\n0.274152 0.908315 0.557210 O\n0.634162 0.725848 0.557210 O\n0.155911 0.634008 0.250000 O\n0.634162 0.725848 0.942790 O\n0.725848 0.091686 0.057210 O\n0.383007 0.529172 0.750000 O\n0.146164 0.616993 0.750000 O\n0.634008 0.478097 0.750000 O\n0.274152 0.908315 0.942790 O\n0.091686 0.365838 0.557210 O\n0.470828 0.853836 0.750000 O\n0.908314 0.634162 0.057210 O\n0.725848 0.091686 0.442790 O\n0.529171 0.146164 0.250000 O\n0.365838 0.274152 0.442790 O\n0.365992 0.521904 0.250000 O\n0.521903 0.155912 0.750000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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],
"chemical_system": "As-Ca-Cl-O-Pb",
"density": 5.863974244512392,
"density_atomic": 0.0642641862285365,
"volume": 653.552195473844,
"volume_molar": 9.370912655120295,
"formula_full": "Ca4 As6 Pb6 Cl2 O24",
"formula_reduced": "Ca2As3Pb3ClO12",
"formula_anonymous": "AB2C3D3E12",
"energy_above_hull": 2.0751006960714284,
"spacegroup": 176
},
{
"id": "jvasp-18517",
"created_at": "2022-09-04T14:35:49.235762Z",
"updated_at": "2022-09-04T14:35:49.235782Z",
"structure_string": "Ca4 Au2 N2\n1.0\n3.457088 0.000000 -0.685399\n0.000000 4.934211 -0.000000\n0.033336 -0.000000 9.229461\nCa Au N\n4 2 2\ndirect\n0.603656 0.250000 0.207311 Ca\n0.396346 0.750000 0.792689 Ca\n0.784099 0.250000 0.568196 Ca\n0.215902 0.750000 0.431804 Ca\n0.042877 0.750000 0.085753 Au\n0.957125 0.250000 0.914247 Au\n0.806840 0.750000 0.613677 N\n0.193162 0.250000 0.386323 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Au",
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],
"chemical_system": "Au-Ca-N",
"density": 6.136907647939514,
"density_atomic": 0.050777885475725135,
"volume": 157.54889997978506,
"volume_molar": 11.859770653267836,
"formula_full": "Ca4 Au2 N2",
"formula_reduced": "Ca2AuN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.925667915,
"spacegroup": 63
}
]
}