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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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"id": "mp-1198931",
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"structure_string": "Cs4 Ag28 S16\n1.0\n11.341057 0.000000 0.000000\n0.000000 11.341057 0.000000\n0.000000 0.000000 8.570303\nCs Ag S\n4 28 16\ndirect\n0.500000 0.000000 0.625568 Cs\n0.000000 0.500000 0.374432 Cs\n0.500000 0.000000 0.123048 Cs\n0.000000 0.500000 0.876952 Cs\n0.250000 0.250000 0.000000 Ag\n0.750000 0.750000 0.000000 Ag\n0.250000 0.750000 0.000000 Ag\n0.750000 0.250000 0.000000 Ag\n0.728212 0.292406 0.660785 Ag\n0.271788 0.707594 0.660785 Ag\n0.207594 0.228212 0.660785 Ag\n0.792406 0.771788 0.660785 Ag\n0.771788 0.207594 0.339215 Ag\n0.228212 0.792406 0.339215 Ag\n0.292406 0.271788 0.339215 Ag\n0.707594 0.728212 0.339215 Ag\n0.983898 0.864009 0.876016 Ag\n0.016102 0.135991 0.876016 Ag\n0.635991 0.483898 0.876016 Ag\n0.364009 0.516102 0.876016 Ag\n0.516102 0.635991 0.123984 Ag\n0.483898 0.364009 0.123984 Ag\n0.864009 0.016102 0.123984 Ag\n0.135991 0.983898 0.123984 Ag\n0.537562 0.641116 0.616597 Ag\n0.462438 0.358884 0.616597 Ag\n0.858884 0.037562 0.616597 Ag\n0.141116 0.962438 0.616597 Ag\n0.962438 0.858884 0.383403 Ag\n0.037562 0.141116 0.383403 Ag\n0.641116 0.462438 0.383403 Ag\n0.358884 0.537562 0.383403 Ag\n0.237330 0.061531 0.867975 S\n0.762670 0.938469 0.867975 S\n0.438469 0.737330 0.867975 S\n0.561531 0.262670 0.867975 S\n0.262670 0.438469 0.132025 S\n0.737330 0.561531 0.132025 S\n0.061531 0.762670 0.132025 S\n0.938469 0.237330 0.132025 S\n0.256368 0.442050 0.623648 S\n0.743632 0.557950 0.623648 S\n0.057950 0.756368 0.623648 S\n0.942050 0.243632 0.623648 S\n0.243632 0.057950 0.376352 S\n0.756368 0.942050 0.376352 S\n0.442050 0.743632 0.376352 S\n0.557950 0.256368 0.376352 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-Cs-S",
"density": 6.123551147990349,
"density_atomic": 0.04354496987572032,
"volume": 1102.3087198589085,
"volume_molar": 13.829704733261988,
"formula_full": "Cs4 Ag28 S16",
"formula_reduced": "CsAg7S4",
"formula_anonymous": "AB4C7",
"energy": -167.77737276,
"energy_per_atom": -3.4953619325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.72937276,
"band_gap": 0.4963999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.416000Z",
"spacegroup": 85
},
{
"id": "mp-16234",
"created_at": "2022-09-04T14:45:17.100309Z",
"structure_string": "Cs2 Ag6 Se4\n1.0\n2.246080 8.461657 0.000000\n-2.246080 8.461657 0.000000\n0.000000 3.600555 8.640135\nCs Ag Se\n2 6 4\ndirect\n0.863080 0.863080 0.047981 Cs\n0.136920 0.136920 0.952019 Cs\n0.311602 0.311602 0.436985 Ag\n0.942154 0.942154 0.403459 Ag\n0.589852 0.589852 0.363685 Ag\n0.410148 0.410148 0.636315 Ag\n0.057846 0.057846 0.596541 Ag\n0.688398 0.688398 0.563015 Ag\n0.478409 0.478409 0.229467 Se\n0.521591 0.521591 0.770533 Se\n0.806067 0.806067 0.684293 Se\n0.193933 0.193933 0.315707 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"Se"
],
"chemical_system": "Ag-Cs-Se",
"density": 6.213272204598857,
"density_atomic": 0.036538446998334806,
"volume": 328.4211833236066,
"volume_molar": 16.481654954504364,
"formula_full": "Cs2 Ag6 Se4",
"formula_reduced": "CsAg3Se2",
"formula_anonymous": "AB2C3",
"energy": -39.81738024,
"energy_per_atom": -3.31811502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92938024,
"band_gap": 0.1917999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.402000Z",
"spacegroup": 12
}
]
}