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"structure_string": "Ba1 Cu6 As2\n1.0\n4.222420 0.000000 0.000000\n-0.000000 4.222420 -0.000000\n0.000000 0.000000 8.784349\nBa Cu As\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.339661 Cu\n0.500000 0.000000 0.339661 Cu\n0.000000 0.500000 0.660339 Cu\n0.500000 0.000000 0.660339 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.196494 As\n0.500000 0.500000 0.803506 As\n",
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"created_at": "2022-09-04T14:35:59.078907Z",
"updated_at": "2022-09-04T14:35:59.078932Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n9.321242 0.000000 -2.670246\n0.000000 8.711026 0.000000\n0.006271 0.000000 5.312089\nCa Al Si O\n4 8 4 24\ndirect\n-0.000000 0.315061 0.250000 Ca\n0.500000 0.807654 0.250000 Ca\n-0.000000 0.692347 0.750000 Ca\n0.500000 0.184939 0.750000 Ca\n0.784170 0.597695 0.211624 Al\n0.215829 0.597695 0.288375 Al\n0.715829 0.902305 0.788375 Al\n0.284170 0.902305 0.711624 Al\n-0.000000 0.906543 0.250000 Al\n0.500000 0.411254 0.250000 Al\n-0.000000 0.088746 0.750000 Al\n0.500000 0.593458 0.750000 Al\n0.792347 0.402244 0.717040 Si\n0.207652 0.402244 0.782959 Si\n0.707652 0.097756 0.282959 Si\n0.292348 0.097756 0.217040 Si\n0.613929 0.407648 0.628324 O\n0.356525 0.984101 0.471208 O\n0.366587 0.728103 0.816324 O\n0.096411 0.927187 0.614036 O\n0.145075 0.472617 0.015858 O\n0.132252 0.236766 0.685144 O\n0.386071 0.407648 0.871675 O\n0.643475 0.984101 0.028791 O\n0.633412 0.728103 0.683675 O\n0.903588 0.927187 0.885963 O\n0.143475 0.515900 0.528791 O\n0.596411 0.572814 0.114035 O\n0.403589 0.572814 0.385964 O\n0.645075 0.027384 0.515858 O\n0.632252 0.263234 0.185143 O\n0.886071 0.092352 0.371675 O\n0.856525 0.515900 0.971208 O\n0.866587 0.771897 0.316324 O\n0.867747 0.236766 0.814856 O\n0.354925 0.027384 0.984141 O\n0.367747 0.263234 0.314856 O\n0.113929 0.092352 0.128325 O\n0.133413 0.771897 0.183675 O\n0.854925 0.472617 0.484141 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3578030892837765,
"density_atomic": 0.09270533125208852,
"volume": 431.47464616927147,
"volume_molar": 6.496002634006369,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1331025620000004,
"spacegroup": 13
}
]
}