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"structure_string": "Sr4 Mg1 Fe2 S2 O6\n1.0\n3.869783 0.000000 -0.000000\n0.000000 3.869783 0.000000\n0.000000 -0.000000 16.175055\nSr Mg Fe S O\n4 1 2 2 6\ndirect\n0.500000 0.000000 0.191591 Sr\n0.000000 0.500000 0.808409 Sr\n0.500000 0.000000 0.414415 Sr\n0.000000 0.500000 0.585585 Sr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.312120 Fe\n0.500000 0.000000 0.687881 Fe\n0.000000 0.500000 0.096422 S\n0.500000 0.000000 0.903578 S\n0.000000 0.000000 0.294762 O\n0.500000 0.500000 0.293379 O\n0.500000 0.500000 0.706621 O\n0.000000 0.000000 0.705238 O\n0.000000 0.500000 0.432434 O\n0.500000 0.000000 0.567566 O\n",
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"structure_string": "Sr4 Mg1 Co2 S2 O6\n1.0\n3.809871 0.000000 0.000000\n0.000000 3.809914 0.000000\n0.000000 0.000000 16.306835\nSr Mg Co S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.192460 Sr\n0.500000 0.000000 0.807540 Sr\n0.000000 0.500000 0.416120 Sr\n0.500000 0.000000 0.583876 Sr\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.310154 Co\n0.000000 0.500000 0.689849 Co\n0.500000 0.000000 0.096766 S\n0.000000 0.500000 0.903237 S\n0.000000 0.000000 0.295419 O\n0.500000 0.500000 0.294404 O\n0.500000 0.500000 0.705582 O\n0.000000 0.000000 0.704591 O\n0.500000 0.000000 0.432335 O\n0.000000 0.500000 0.567667 O\n",
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{
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"structure_string": "Sr4 Ca1 Fe2 S2 O6\n1.0\n3.891311 0.000000 0.000000\n0.000000 3.891473 0.000000\n0.000000 0.000000 16.772020\nSr Ca Fe S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.203784 Sr\n0.500000 0.000000 0.796216 Sr\n0.000000 0.500000 0.417390 Sr\n0.500000 0.000000 0.582609 Sr\n0.500000 0.500000 0.000002 Ca\n0.500000 0.000000 0.319519 Fe\n0.000000 0.500000 0.680480 Fe\n0.500000 0.000000 0.111936 S\n0.000000 0.500000 0.888067 S\n0.000000 0.000000 0.302370 O\n0.500000 0.500000 0.302065 O\n0.500000 0.500000 0.697936 O\n0.000000 0.000000 0.697628 O\n0.500000 0.000000 0.435113 O\n0.000000 0.500000 0.564886 O\n",
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"structure_string": "K4 Cu2 H8 Cl8 O4\n1.0\n7.402231 -0.000000 0.000000\n-0.000000 7.402231 0.000000\n0.000000 0.000000 7.862308\nK Cu H Cl O\n4 2 8 8 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.077555 0.077555 0.323091 H\n0.422445 0.577555 0.823091 H\n0.577555 0.422445 0.823091 H\n0.922445 0.922445 0.323091 H\n0.077555 0.077555 0.676909 H\n0.577555 0.422445 0.176909 H\n0.422445 0.577555 0.176909 H\n0.922445 0.922445 0.676909 H\n0.279826 0.720174 0.500000 Cl\n0.720174 0.279826 0.500000 Cl\n0.220174 0.220174 0.000000 Cl\n0.779826 0.779826 0.000000 Cl\n0.276546 0.723454 0.000000 Cl\n0.723454 0.276546 0.000000 Cl\n0.223454 0.223454 0.500000 Cl\n0.776546 0.776546 0.500000 Cl\n0.500000 0.500000 0.749318 O\n0.500000 0.500000 0.250683 O\n0.000000 0.000000 0.750683 O\n0.000000 0.000000 0.249318 O\n",
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{
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"O"
],
"chemical_system": "Cu-Li-Mg-O-Si",
"density": 3.5499252745786625,
"density_atomic": 0.09559794530442375,
"volume": 219.66999325275492,
"volume_molar": 6.299445810077812,
"formula_full": "Li2 Mg1 Cu2 Si4 O12",
"formula_reduced": "Li2MgCu2(SiO3)4",
"formula_anonymous": "AB2C2D4E12",
"energy_above_hull": 2.3679603023809523,
"spacegroup": 2
}
]
}