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{
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{
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{
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{
"id": "mp-18125",
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"structure_string": "Ag2 Au4 F16\n1.0\n11.384638 0.000000 0.000000\n0.000000 5.541187 0.000000\n0.000000 5.156988 5.659068\nAg Au F\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.680218 0.255681 0.013221 Au\n0.180218 0.744319 0.486779 Au\n0.819782 0.255681 0.513221 Au\n0.319782 0.744319 0.986779 Au\n0.225225 0.442015 0.270187 F\n0.725225 0.557985 0.229813 F\n0.774775 0.557985 0.729813 F\n0.274775 0.442015 0.770187 F\n0.173918 0.890640 0.805334 F\n0.673918 0.109360 0.694666 F\n0.086802 0.035035 0.189515 F\n0.586802 0.964965 0.310485 F\n0.913198 0.964965 0.810485 F\n0.413198 0.035035 0.689515 F\n0.031744 0.595442 0.670049 F\n0.531744 0.404558 0.829951 F\n0.968256 0.404558 0.329951 F\n0.468256 0.595442 0.170049 F\n0.326082 0.890640 0.305334 F\n0.826082 0.109360 0.194666 F\n",
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{
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"structure_string": "Tl1 Ni1 O3\n1.0\n3.782724 0.000000 0.000000\n0.000000 3.913127 0.000000\n0.000000 0.549146 3.896223\nTl Ni O\n1 1 3\ndirect\n0.000000 0.976267 0.011168 Tl\n0.500000 0.500418 0.502012 Ni\n0.000000 0.437783 0.576344 O\n0.500000 0.018567 0.394793 O\n0.500000 0.606962 0.985682 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -27.94690228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.246000Z",
"spacegroup": 166
},
{
"id": "mp-1201848",
"created_at": "2022-09-04T14:44:29.792417Z",
"structure_string": "K2 V2 H12 Se2 O18\n1.0\n10.141139 0.000000 0.000000\n0.000000 6.466224 0.000000\n0.000000 2.047502 6.379328\nK V H Se O\n2 2 12 2 18\ndirect\n0.154322 0.304987 0.183028 K\n0.654322 0.695013 0.816972 K\n0.004945 0.611397 0.611868 V\n0.504945 0.388603 0.388132 V\n0.211626 0.764224 0.313914 H\n0.711626 0.235776 0.686086 H\n0.858053 0.115815 0.079955 H\n0.358053 0.884185 0.920045 H\n0.862242 0.983843 0.315459 H\n0.362242 0.016157 0.684541 H\n0.267350 0.673028 0.745018 H\n0.767350 0.326972 0.254982 H\n0.082412 0.793123 0.184069 H\n0.582412 0.206877 0.815931 H\n0.770427 0.537127 0.336999 H\n0.270427 0.462873 0.663001 H\n0.001117 0.069500 0.734284 Se\n0.501117 0.930500 0.265716 Se\n0.452849 0.463087 0.142776 O\n0.952849 0.536913 0.857224 O\n0.366950 0.321213 0.533628 O\n0.866950 0.678787 0.466372 O\n0.713207 0.451281 0.270333 O\n0.213207 0.548719 0.729667 O\n0.624754 0.305443 0.688650 O\n0.124754 0.694557 0.311350 O\n0.058709 0.919661 0.583338 O\n0.558709 0.080339 0.416662 O\n0.036017 0.321557 0.569283 O\n0.536017 0.678443 0.430717 O\n0.085537 0.017784 0.954121 O\n0.585537 0.982216 0.045879 O\n0.340314 0.957717 0.221019 O\n0.840314 0.042283 0.778981 O\n0.869870 0.133319 0.219087 O\n0.369870 0.866681 0.780913 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-V",
"density": 2.5328798770139556,
"density_atomic": 0.08605776992611186,
"volume": 418.32364504575423,
"volume_molar": 6.997788538060579,
"formula_full": "K2 V2 H12 Se2 O18",
"formula_reduced": "KVH6SeO9",
"formula_anonymous": "ABCD6E9",
"energy": -212.71668179,
"energy_per_atom": -5.908796716388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.95068179,
"band_gap": 2.7192,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.811000Z",
"spacegroup": 4
}
]
}