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{
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{
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{
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{
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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": "Ho8 Mg4 Se16\n1.0\n4.005658 0.000000 0.000000\n0.000000 13.103961 0.000000\n0.000000 0.000000 14.045565\nHo Mg Se\n8 4 16\ndirect\n0.250000 0.115297 0.074269 Ho\n0.750000 0.884703 0.925731 Ho\n0.750000 0.384703 0.574269 Ho\n0.250000 0.615297 0.425731 Ho\n0.250000 0.143210 0.702859 Ho\n0.750000 0.856790 0.297141 Ho\n0.750000 0.356790 0.202859 Ho\n0.250000 0.643210 0.797141 Ho\n0.750000 0.112973 0.452668 Mg\n0.250000 0.887027 0.547332 Mg\n0.250000 0.387027 0.952668 Mg\n0.750000 0.612973 0.047332 Mg\n0.750000 0.010914 0.617119 Se\n0.250000 0.989086 0.382881 Se\n0.250000 0.489086 0.117119 Se\n0.750000 0.510914 0.882881 Se\n0.250000 0.029026 0.881070 Se\n0.750000 0.970974 0.118930 Se\n0.750000 0.470974 0.381070 Se\n0.250000 0.529026 0.618930 Se\n0.250000 0.220658 0.249582 Se\n0.750000 0.779342 0.750418 Se\n0.750000 0.279342 0.749582 Se\n0.250000 0.720658 0.250418 Se\n0.750000 0.259037 0.014011 Se\n0.250000 0.740963 0.985989 Se\n0.250000 0.240963 0.514011 Se\n0.750000 0.759037 0.485989 Se\n",
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{
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"structure_string": "K8 Hg4 Cl16 O4\n1.0\n8.018595 0.000000 0.000000\n0.000000 8.434821 0.000000\n0.000000 0.000000 12.457727\nK Hg Cl O\n8 4 16 4\ndirect\n0.590716 0.000000 0.165548 K\n0.409284 0.000000 0.834452 K\n0.090716 0.000000 0.334452 K\n0.909284 0.000000 0.665548 K\n0.593261 0.500000 0.172618 K\n0.406739 0.500000 0.827382 K\n0.093261 0.500000 0.327382 K\n0.906739 0.500000 0.672618 K\n0.500000 0.245367 0.500000 Hg\n0.000000 0.754633 0.000000 Hg\n0.500000 0.754633 0.500000 Hg\n0.000000 0.245367 0.000000 Hg\n0.733544 0.000000 0.440009 Cl\n0.266456 0.000000 0.559991 Cl\n0.233544 0.000000 0.059991 Cl\n0.766456 0.000000 0.940009 Cl\n0.747413 0.500000 0.445303 Cl\n0.252587 0.500000 0.554697 Cl\n0.247413 0.500000 0.054697 Cl\n0.752587 0.500000 0.945303 Cl\n0.394116 0.250564 0.315177 Cl\n0.605884 0.250564 0.684823 Cl\n0.894116 0.749436 0.184823 Cl\n0.105884 0.749436 0.815177 Cl\n0.605884 0.749436 0.684823 Cl\n0.394116 0.749436 0.315177 Cl\n0.105884 0.250564 0.815177 Cl\n0.894116 0.250564 0.184823 Cl\n0.500000 0.268035 0.000000 O\n0.000000 0.731965 0.500000 O\n0.500000 0.731965 0.000000 O\n0.000000 0.268035 0.500000 O\n",
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"K",
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-K-O",
"density": 3.4417385143793906,
"density_atomic": 0.03797843105074903,
"volume": 842.5835168714501,
"volume_molar": 15.856739189549087,
"formula_full": "K8 Hg4 Cl16 O4",
"formula_reduced": "K2HgCl4O",
"formula_anonymous": "ABC2D4",
"energy": -91.53204101,
"energy_per_atom": -2.8603762815625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.78404101,
"band_gap": 0.8828999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0065301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.393000Z",
"spacegroup": 55
}
]
}