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"structure_string": "Al4 In4 Cl16\n1.0\n7.024115 0.000000 0.000000\n0.000000 9.319269 0.000000\n0.000000 0.000000 10.563486\nAl In Cl\n4 4 16\ndirect\n0.749999 0.812292 0.564978 Al\n0.250000 0.312292 0.935022 Al\n0.250000 0.187708 0.435022 Al\n0.749999 0.687708 0.064978 Al\n0.749999 0.283049 0.694890 In\n0.749999 0.216951 0.194890 In\n0.250000 0.716951 0.305111 In\n0.250000 0.783049 0.805111 In\n-0.001989 0.674884 0.566370 Cl\n0.250000 0.055678 0.602143 Cl\n0.749999 0.555678 0.897857 Cl\n0.250000 0.444322 0.102143 Cl\n0.001989 0.174884 0.933630 Cl\n0.749999 0.944322 0.397857 Cl\n0.498011 0.325116 0.433630 Cl\n0.749999 0.936781 0.737236 Cl\n0.749999 0.563219 0.237236 Cl\n0.501989 0.825116 0.066370 Cl\n0.501989 0.674884 0.566370 Cl\n0.498011 0.174884 0.933630 Cl\n0.250000 0.063219 0.262764 Cl\n0.001989 0.325116 0.433630 Cl\n-0.001989 0.825116 0.066370 Cl\n0.250000 0.436781 0.762765 Cl\n",
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"structure_string": "Dy4 Be4 Ge2 O14\n1.0\n7.434175 0.000000 0.000000\n0.000000 7.434175 0.000000\n0.000000 -0.000000 4.810873\nDy Be Ge O\n4 4 2 14\ndirect\n0.658001 0.841998 0.505015 Dy\n0.158001 0.658001 0.494984 Dy\n0.841998 0.341998 0.494984 Dy\n0.341998 0.158001 0.505015 Dy\n0.364542 0.864542 0.048416 Be\n0.864542 0.635457 0.951583 Be\n0.635457 0.135457 0.048416 Be\n0.135457 0.364542 0.951583 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.857630 0.642369 0.282127 O\n0.357631 0.857630 0.717872 O\n0.642369 0.142369 0.717872 O\n0.142369 0.357631 0.282127 O\n0.500000 0.000000 0.185738 O\n0.000000 0.500000 0.814262 O\n0.172002 0.918795 0.218936 O\n0.327997 0.418795 0.781063 O\n0.418795 0.672002 0.218936 O\n0.581205 0.327997 0.218936 O\n0.081205 0.172002 0.781063 O\n0.918795 0.827997 0.781063 O\n0.672002 0.581205 0.781063 O\n0.827997 0.081205 0.218936 O\n",
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"created_at": "2022-09-04T14:37:13.067380Z",
"updated_at": "2022-09-04T14:37:13.067402Z",
"structure_string": "Ca4 S4 O16\n1.0\n0.000000 6.393821 0.023739\n6.898657 0.000000 0.000000\n0.000000 -4.833047 -6.513493\nCa S O\n4 4 16\ndirect\n0.182781 0.654939 0.779163 Ca\n0.817218 0.154938 0.720836 Ca\n0.817218 0.345062 0.220836 Ca\n0.182781 0.845062 0.279164 Ca\n0.688303 0.661681 0.802894 S\n0.311695 0.161681 0.697105 S\n0.311696 0.338319 0.197105 S\n0.688303 0.838319 0.302895 S\n0.132360 0.167251 0.120301 O\n0.867639 0.667252 0.379698 O\n0.805165 0.509514 0.752072 O\n0.194833 0.009513 0.747927 O\n0.194834 0.490487 0.247927 O\n0.805166 0.990487 0.252072 O\n0.666538 0.899138 0.467340 O\n0.419865 0.791261 0.123764 O\n0.333461 0.100862 0.532659 O\n0.666537 0.600862 0.967340 O\n0.132359 0.332749 0.620301 O\n0.580134 0.291261 0.376235 O\n0.580134 0.208739 0.876235 O\n0.419865 0.708739 0.623764 O\n0.333462 0.399138 0.032659 O\n0.867639 0.832749 0.879698 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 3.156137169589797,
"density_atomic": 0.08376649860382308,
"volume": 286.510722066932,
"volume_molar": 7.189199573067928,
"formula_full": "Ca4 S4 O16",
"formula_reduced": "CaSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6655407366666668,
"spacegroup": 14
}
]
}