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{
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{
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{
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"structure_string": "Cu4 Bi4 Pb4 S12\n1.0\n4.061060 -0.000000 0.000000\n0.000000 11.312553 0.000000\n0.000000 0.000000 11.825295\nCu Bi Pb S\n4 4 4 12\ndirect\n0.750000 0.793221 0.765703 Cu\n0.750000 0.706778 0.265703 Cu\n0.250000 0.293221 0.734296 Cu\n0.250000 0.206778 0.234296 Cu\n0.750000 0.319520 0.988135 Bi\n0.250000 0.819520 0.511865 Bi\n0.250000 0.680480 0.011865 Bi\n0.750000 0.180480 0.488135 Bi\n0.750000 0.986955 0.168402 Pb\n0.250000 0.486955 0.331598 Pb\n0.250000 0.013045 0.831598 Pb\n0.750000 0.513045 0.668402 Pb\n0.250000 0.143433 0.047060 S\n0.250000 0.444924 0.878999 S\n0.750000 0.201710 0.787217 S\n0.250000 0.055076 0.378999 S\n0.750000 0.944924 0.621000 S\n0.250000 0.356567 0.547060 S\n0.250000 0.798289 0.212783 S\n0.750000 0.298289 0.287217 S\n0.250000 0.701710 0.712782 S\n0.750000 0.555076 0.121000 S\n0.750000 0.856567 0.952939 S\n0.750000 0.643433 0.452939 S\n",
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{
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{
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{
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{
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{
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"structure_string": "Cu4 As2 Cl2 O8\n1.0\n4.883220 0.000000 -0.089361\n0.000000 6.785073 0.000000\n0.004808 0.000000 6.716592\nCu As Cl O\n4 2 2 8\ndirect\n0.345832 0.250000 0.266011 Cu\n0.654168 0.750000 0.733988 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.498077 0.750000 0.239154 As\n0.501923 0.250000 0.760846 As\n0.821559 0.250000 0.261664 Cl\n0.178441 0.750000 0.738336 Cl\n0.286562 0.546368 0.206660 O\n0.713439 0.046368 0.793340 O\n0.750857 0.750000 0.049388 O\n0.286562 0.953631 0.206660 O\n0.307202 0.250000 0.551587 O\n0.692799 0.750000 0.448412 O\n0.713439 0.453632 0.793340 O\n0.249143 0.250000 0.950612 O\n",
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"formula_full": "Cu4 As2 Cl2 O8",
"formula_reduced": "Cu2AsClO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.5280888396875,
"spacegroup": 11
}
]
}