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"structure_string": "Hf4 Cr4 Ag4 S16\n1.0\n11.298803 0.000000 0.000000\n0.000000 3.599339 0.000000\n0.000000 0.000000 13.148960\nHf Cr Ag S\n4 4 4 16\ndirect\n0.057965 0.250000 0.116924 Hf\n0.557965 0.250000 0.383076 Hf\n0.085616 0.250000 0.595670 Hf\n0.585616 0.250000 0.904330 Hf\n0.943857 0.750000 0.889845 Cr\n0.443857 0.750000 0.610155 Cr\n0.917804 0.750000 0.405145 Cr\n0.417804 0.750000 0.094855 Cr\n0.245307 0.250000 0.331500 Ag\n0.758553 0.750000 0.664362 Ag\n0.258553 0.750000 0.835638 Ag\n0.745307 0.250000 0.168500 Ag\n0.023433 0.750000 0.716699 S\n0.966395 0.250000 0.290733 S\n0.466395 0.250000 0.209267 S\n0.523433 0.750000 0.783301 S\n0.083327 0.250000 0.924345 S\n0.908189 0.750000 0.068718 S\n0.408189 0.750000 0.431282 S\n0.583327 0.250000 0.575655 S\n0.118785 0.750000 0.461939 S\n0.876074 0.250000 0.521594 S\n0.376074 0.250000 0.978406 S\n0.618785 0.750000 0.038061 S\n0.211320 0.750000 0.159497 S\n0.803376 0.250000 0.847845 S\n0.303376 0.250000 0.652155 S\n0.711320 0.750000 0.340503 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 5.795895412948847,
"density_atomic": 0.05236142272826783,
"volume": 534.7448281783207,
"volume_molar": 11.501102235613793,
"formula_full": "Hf4 Cr4 Ag4 S16",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -187.6574369,
"energy_per_atom": -6.702051317857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.6094369,
"band_gap": 0.7591000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0030153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.710000Z",
"spacegroup": 26
},
{
"id": "mp-1194265",
"created_at": "2022-09-04T14:42:03.987084Z",
"structure_string": "Mg8 Sn4 Se16\n1.0\n0.000000 0.000000 -6.567740\n0.000000 -8.070124 0.000000\n-13.769324 0.000000 0.000000\nMg Sn Se\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.496755 0.750000 0.230975 Mg\n0.003245 0.750000 0.730975 Mg\n0.503245 0.250000 0.769025 Mg\n0.996755 0.250000 0.269025 Mg\n0.917541 0.750000 0.410703 Sn\n0.582459 0.750000 0.910703 Sn\n0.082459 0.250000 0.589297 Sn\n0.417541 0.250000 0.089297 Sn\n0.304354 0.750000 0.407322 Se\n0.195646 0.750000 0.907322 Se\n0.695646 0.250000 0.592678 Se\n0.804354 0.250000 0.092678 Se\n0.742316 0.750000 0.577705 Se\n0.757684 0.750000 0.077705 Se\n0.257684 0.250000 0.422295 Se\n0.242316 0.250000 0.922295 Se\n0.734470 0.994497 0.329416 Se\n0.765530 0.505503 0.829416 Se\n0.265530 0.494497 0.670584 Se\n0.234470 0.005503 0.170584 Se\n0.265530 0.005503 0.670584 Se\n0.234470 0.494497 0.170584 Se\n0.734470 0.505503 0.329416 Se\n0.765530 0.994497 0.829416 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"Se"
],
"chemical_system": "Mg-Se-Sn",
"density": 4.397352515944512,
"density_atomic": 0.038366241166604434,
"volume": 729.808267596784,
"volume_molar": 15.696457554569932,
"formula_full": "Mg8 Sn4 Se16",
"formula_reduced": "Mg2SnSe4",
"formula_anonymous": "AB2C4",
"energy": -116.15353733,
"energy_per_atom": -4.148340618928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.60153733,
"band_gap": 1.3466,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.677000Z",
"spacegroup": 62
}
]
}