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{
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{
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"formula_full": "Ba9 Cu7 Cl2 O15",
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{
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{
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{
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"structure_string": "Ba24 U9 Hg9 S54\n1.0\n13.633766 -23.614376 0.000000\n13.633766 23.614376 0.000000\n0.000000 0.000000 4.227336\nBa U Hg S\n24 9 9 54\ndirect\n0.703116 0.036272 0.500000 Ba\n0.963728 0.666844 0.500000 Ba\n0.333156 0.296884 0.500000 Ba\n0.875557 0.183074 0.500000 Ba\n0.816926 0.692483 0.500000 Ba\n0.307517 0.124443 0.500000 Ba\n0.592783 0.221624 0.500000 Ba\n0.778376 0.371159 0.500000 Ba\n0.628841 0.407217 0.500000 Ba\n0.646804 0.841733 0.500000 Ba\n0.158267 0.805071 0.500000 Ba\n0.194929 0.353196 0.500000 Ba\n0.445982 0.746531 0.500000 Ba\n0.253469 0.699451 0.500000 Ba\n0.300549 0.554018 0.500000 Ba\n0.333407 0.964888 0.500000 Ba\n0.035112 0.368520 0.500000 Ba\n0.631480 0.666593 0.500000 Ba\n0.981880 0.088234 0.500000 Ba\n0.911766 0.893645 0.500000 Ba\n0.106355 0.018120 0.500000 Ba\n0.526917 0.025345 0.500000 Ba\n0.974655 0.501572 0.500000 Ba\n0.498428 0.473083 0.500000 Ba\n0.732360 0.200125 0.000000 U\n0.799875 0.532235 0.000000 U\n0.467765 0.267640 0.000000 U\n0.811044 0.969765 0.000000 U\n0.030235 0.841280 0.000000 U\n0.158720 0.188956 0.000000 U\n0.389617 0.858999 0.000000 U\n0.141001 0.530619 0.000000 U\n0.469381 0.610383 0.000000 U\n0.444233 0.103221 0.000000 Hg\n0.896779 0.341012 0.000000 Hg\n0.658988 0.555767 0.000000 Hg\n0.562211 0.906055 0.000000 Hg\n0.093945 0.656156 0.000000 Hg\n0.343844 0.437789 0.000000 Hg\n0.035604 0.241942 0.000000 Hg\n0.758058 0.793662 0.000000 Hg\n0.206338 0.964396 0.000000 Hg\n0.696744 0.272116 0.000000 S\n0.727884 0.424628 0.000000 S\n0.575372 0.303256 0.000000 S\n0.774863 0.132389 0.000000 S\n0.867611 0.642474 0.000000 S\n0.357526 0.225137 0.000000 S\n0.800282 0.256474 0.500000 S\n0.743526 0.543808 0.500000 S\n0.456192 0.199718 0.500000 S\n0.666153 0.143996 0.500000 S\n0.856004 0.522157 0.500000 S\n0.477843 0.333847 0.500000 S\n0.705644 0.945897 0.000000 S\n0.054103 0.759748 0.000000 S\n0.240252 0.294356 0.000000 S\n0.913293 0.986576 0.000000 S\n0.013424 0.926717 0.000000 S\n0.073283 0.086707 0.000000 S\n0.788124 0.897992 0.500000 S\n0.102008 0.890132 0.500000 S\n0.109868 0.211876 0.500000 S\n0.832918 0.039876 0.500000 S\n0.960124 0.793043 0.500000 S\n0.206957 0.167082 0.500000 S\n0.421716 0.966470 0.000000 S\n0.033530 0.455246 0.000000 S\n0.544754 0.578284 0.000000 S\n0.359193 0.753692 0.000000 S\n0.246308 0.605501 0.000000 S\n0.394499 0.640807 0.000000 S\n0.320444 0.841036 0.500000 S\n0.158964 0.479407 0.500000 S\n0.520593 0.679556 0.500000 S\n0.459664 0.877853 0.500000 S\n0.122147 0.581811 0.500000 S\n0.418189 0.540336 0.500000 S\n0.538682 0.122001 0.000000 S\n0.877999 0.416682 0.000000 S\n0.583318 0.461318 0.000000 S\n0.344170 0.059773 0.000000 S\n0.940227 0.284396 0.000000 S\n0.715604 0.655830 0.000000 S\n0.601675 0.005463 0.000000 S\n0.994537 0.596212 0.000000 S\n0.403788 0.398325 0.000000 S\n0.546136 0.812547 0.000000 S\n0.187453 0.733589 0.000000 S\n0.266411 0.453864 0.000000 S\n0.103721 0.339583 0.000000 S\n0.660417 0.764138 0.000000 S\n0.235862 0.896279 0.000000 S\n0.950488 0.154413 0.000000 S\n0.845587 0.796076 0.000000 S\n0.203924 0.049512 0.000000 S\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ba",
"U",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S-U",
"density": 5.475086769344452,
"density_atomic": 0.03526810778997025,
"volume": 2722.0059712787042,
"volume_molar": 17.075315738125912,
"formula_full": "Ba24 U9 Hg9 S54",
"formula_reduced": "Ba8U3(HgS6)3",
"formula_anonymous": "A3B3C8D18",
"energy": -551.91971199,
"energy_per_atom": -5.7491636665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.75771199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0339367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.820000Z",
"spacegroup": 174
}
]
}