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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": "Zr9 Ti3 P4\n1.0\n3.549636 0.000000 0.000000\n0.000000 3.992554 0.000000\n0.000000 0.000000 22.873321\nZr Ti P\n9 3 4\ndirect\n0.000000 0.000000 0.011627 Zr\n0.500000 0.000000 0.823308 Zr\n0.000000 0.000000 0.641116 Zr\n0.500000 0.000000 0.462223 Zr\n0.000000 0.000000 0.337047 Zr\n0.500000 0.000000 0.192788 Zr\n0.500000 0.500000 0.339866 Zr\n0.000000 0.500000 0.225430 Zr\n0.500000 0.500000 0.096367 Zr\n0.000000 0.500000 0.905559 Ti\n0.500000 0.500000 0.720521 Ti\n0.000000 0.500000 0.537453 Ti\n0.500000 0.500000 0.981232 P\n0.000000 0.500000 0.796504 P\n0.500000 0.500000 0.612487 P\n0.000000 0.500000 0.427572 P\n",
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.99441658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8024993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.732000Z",
"spacegroup": 229
},
{
"id": "mp-1206442",
"created_at": "2022-09-04T14:39:36.214264Z",
"structure_string": "Cs2 K1 Yb1 Cl6\n1.0\n0.000000 5.707778 5.707778\n5.707778 0.000000 5.707778\n5.707778 5.707778 0.000000\nCs K Yb Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Yb\n0.734523 0.265477 0.265477 Cl\n0.265477 0.734523 0.734523 Cl\n0.265477 0.734523 0.265477 Cl\n0.734523 0.265477 0.734523 Cl\n0.265477 0.265477 0.734523 Cl\n0.734523 0.734523 0.265477 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Yb",
"Cl"
],
"chemical_system": "Cl-Cs-K-Yb",
"density": 3.083803637152713,
"density_atomic": 0.026888636789722403,
"volume": 371.9043132682086,
"volume_molar": 22.39660123752288,
"formula_full": "Cs2 K1 Yb1 Cl6",
"formula_reduced": "Cs2KYbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.63785035,
"energy_per_atom": -3.763785035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.95385035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0003986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.967000Z",
"spacegroup": 225
}
]
}