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{
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"structure_string": "Li8 Bi4 C8 S2 O32\n1.0\n0.000000 6.962180 7.584835\n6.599187 0.000000 7.584835\n6.599187 6.962180 0.000000\nLi Bi C S O\n8 4 8 2 32\ndirect\n0.939937 0.560063 0.939937 Li\n0.947855 0.552145 0.552145 Li\n0.697855 0.302145 0.302145 Li\n0.689937 0.310063 0.689937 Li\n0.560063 0.939937 0.560063 Li\n0.552145 0.947855 0.947855 Li\n0.302145 0.697855 0.697855 Li\n0.310063 0.689937 0.310063 Li\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.874681 0.305879 0.916986 C\n0.944121 0.375319 0.347545 C\n0.916986 0.902455 0.874681 C\n0.902455 0.916986 0.305879 C\n0.347545 0.333014 0.944121 C\n0.333014 0.347545 0.375319 C\n0.305879 0.874681 0.902455 C\n0.375319 0.944121 0.333014 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.998644 0.312548 0.914529 O\n0.557066 0.550380 0.315344 O\n0.756334 0.293327 0.053328 O\n0.956673 0.493666 0.352990 O\n0.053328 0.897010 0.756334 O\n0.942807 0.375486 0.212155 O\n0.315344 0.577209 0.557066 O\n0.550380 0.557066 0.577209 O\n0.469551 0.212155 0.375486 O\n0.897010 0.053328 0.293327 O\n0.937452 0.251356 0.475721 O\n0.577209 0.315344 0.550380 O\n0.914529 0.774279 0.998644 O\n0.774279 0.914529 0.312548 O\n0.874514 0.307193 0.780449 O\n0.212155 0.469551 0.942807 O\n0.037845 0.780449 0.307193 O\n0.375486 0.942807 0.469551 O\n0.475721 0.335471 0.937452 O\n0.335471 0.475721 0.251356 O\n0.672791 0.934656 0.699620 O\n0.312548 0.998644 0.774279 O\n0.352990 0.196672 0.956673 O\n0.780449 0.037845 0.874514 O\n0.699620 0.692934 0.672791 O\n0.934656 0.672791 0.692934 O\n0.307193 0.874514 0.037845 O\n0.196672 0.352990 0.493666 O\n0.293327 0.756334 0.897010 O\n0.493666 0.956673 0.196672 O\n0.692934 0.699620 0.934656 O\n0.251356 0.937452 0.335471 O\n",
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{
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"structure_string": "Cu4 H36 C16 N4 O24\n1.0\n5.781887 0.000000 0.000000\n0.000000 8.875584 0.000000\n0.000000 0.000000 19.195363\nCu H C N O\n4 36 16 4 24\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.234073 0.559351 0.250000 H\n0.265927 0.059351 0.250000 H\n0.900646 0.280345 0.387589 H\n0.464050 0.240353 0.401816 H\n0.111756 0.169688 0.750000 H\n0.590992 0.849951 0.134335 H\n0.099354 0.719655 0.612411 H\n0.765927 0.440649 0.750000 H\n0.964050 0.259647 0.598184 H\n0.388244 0.669688 0.750000 H\n0.230341 0.364913 0.250000 H\n0.888244 0.830312 0.250000 H\n0.769659 0.635087 0.750000 H\n0.400646 0.219655 0.612411 H\n0.409008 0.150049 0.865665 H\n0.035950 0.740353 0.401816 H\n0.535950 0.759647 0.598184 H\n0.400646 0.219655 0.887589 H\n0.964050 0.259647 0.901816 H\n0.599354 0.780345 0.112411 H\n0.269659 0.864913 0.250000 H\n0.099354 0.719655 0.887589 H\n0.590992 0.849951 0.365665 H\n0.909008 0.349951 0.134335 H\n0.734073 0.940649 0.750000 H\n0.599354 0.780345 0.387589 H\n0.909008 0.349951 0.365665 H\n0.464050 0.240353 0.098184 H\n0.611756 0.330312 0.250000 H\n0.090992 0.650049 0.865665 H\n0.035950 0.740353 0.098184 H\n0.409008 0.150049 0.634335 H\n0.535950 0.759647 0.901816 H\n0.900646 0.280345 0.112411 H\n0.730341 0.135087 0.750000 H\n0.090992 0.650049 0.634335 H\n0.341499 0.214489 0.444659 C\n0.158501 0.714489 0.444659 C\n0.341499 0.214489 0.055341 C\n0.319515 0.904296 0.750000 C\n0.841499 0.285511 0.555341 C\n0.658501 0.785511 0.944659 C\n0.054667 0.051355 0.750000 C\n0.445333 0.551355 0.750000 C\n0.819515 0.595704 0.250000 C\n0.680485 0.095704 0.250000 C\n0.158501 0.714489 0.055341 C\n0.658501 0.785511 0.555341 C\n0.180485 0.404296 0.750000 C\n0.945333 0.948645 0.250000 C\n0.841499 0.285511 0.944659 C\n0.554667 0.448645 0.250000 C\n0.324199 0.460820 0.250000 N\n0.675801 0.539180 0.750000 N\n0.175801 0.960820 0.250000 N\n0.824199 0.039180 0.750000 N\n0.196745 0.962388 0.697297 O\n0.696745 0.537612 0.197297 O\n0.303255 0.462388 0.802703 O\n0.803255 0.037612 0.302703 O\n0.177092 0.807234 0.005382 O\n0.232328 0.091010 0.061697 O\n0.267672 0.591010 0.061697 O\n0.696745 0.537612 0.302703 O\n0.767672 0.908990 0.938303 O\n0.822908 0.192766 0.505382 O\n0.677092 0.692766 0.994618 O\n0.732328 0.408990 0.561697 O\n0.803255 0.037612 0.197297 O\n0.677092 0.692766 0.505382 O\n0.822908 0.192766 0.994618 O\n0.767672 0.908990 0.561697 O\n0.232328 0.091010 0.438303 O\n0.732328 0.408990 0.938303 O\n0.267672 0.591010 0.438303 O\n0.177092 0.807234 0.494618 O\n0.303255 0.462388 0.697297 O\n0.322908 0.307234 0.494618 O\n0.322908 0.307234 0.005382 O\n0.196745 0.962388 0.802703 O\n",
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{
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"volume_molar": 8.05369913115104,
"formula_full": "Na12 Mn3 S6 O24 F8",
"formula_reduced": "Na12Mn3S6(O3F)8",
"formula_anonymous": "A3B6C8D12E24",
"energy": -45.54653261,
"energy_per_atom": -0.8593685398113208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.35853261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9588319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.181000Z",
"spacegroup": 2
}
]
}