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{
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{
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{
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"structure_string": "Al8 Zn4 S16\n1.0\n5.910544 0.000000 0.000000\n0.000000 7.221810 0.000000\n0.000000 0.000000 12.474986\nAl Zn S\n8 4 16\ndirect\n0.589489 0.750000 0.085331 Al\n0.910511 0.750000 0.585331 Al\n0.410511 0.250000 0.914669 Al\n0.089489 0.250000 0.414669 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.003717 0.750000 0.266149 Zn\n0.496283 0.750000 0.766149 Zn\n0.996283 0.250000 0.733851 Zn\n0.503717 0.250000 0.233851 Zn\n0.208868 0.750000 0.086059 S\n0.291132 0.750000 0.586059 S\n0.791132 0.250000 0.913941 S\n0.708868 0.250000 0.413941 S\n0.731874 0.750000 0.424148 S\n0.768126 0.750000 0.924148 S\n0.268126 0.250000 0.575852 S\n0.231874 0.250000 0.075852 S\n0.759904 0.503203 0.159981 S\n0.740096 0.996797 0.659981 S\n0.240096 0.003203 0.840019 S\n0.259904 0.496797 0.340019 S\n0.240096 0.496797 0.840019 S\n0.259904 0.003203 0.340019 S\n0.759904 0.996797 0.159981 S\n0.740096 0.503203 0.659981 S\n",
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{
"id": "mp-1228438",
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"structure_string": "Al2 Zn1 S4\n1.0\n3.681018 0.000000 0.000000\n0.000000 6.164727 0.000000\n0.000000 0.038190 6.636340\nAl Zn S\n2 1 4\ndirect\n0.500000 0.519511 0.169995 Al\n0.500000 0.974652 0.848631 Al\n0.000000 0.509727 0.655261 Zn\n0.000000 0.889532 0.657146 S\n0.500000 0.874704 0.163634 S\n0.500000 0.362327 0.844788 S\n0.000000 0.369547 0.327195 S\n",
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{
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{
"id": "mp-1247884",
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{
"id": "mp-1096822",
"created_at": "2022-09-04T14:43:00.228401Z",
"structure_string": "Al4 Zn2 S8\n1.0\n1.856376 -3.215338 0.000000\n1.856376 3.215338 0.000000\n0.000000 0.000000 25.668617\nAl Zn S\n4 2 8\ndirect\n0.000000 0.000000 0.750002 Al\n0.000000 0.000000 0.249998 Al\n0.666667 0.333333 0.893592 Al\n0.333333 0.666667 0.106408 Al\n0.666667 0.333333 0.413343 Zn\n0.333333 0.666667 0.586657 Zn\n0.666667 0.333333 0.291827 S\n0.333333 0.666667 0.708173 S\n0.666667 0.333333 0.569331 S\n0.333333 0.666667 0.430669 S\n0.666667 0.333333 0.807878 S\n0.333333 0.666667 0.192122 S\n0.666667 0.333333 0.069627 S\n0.333333 0.666667 0.930373 S\n",
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{
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"structure_string": "Al4 Zn2 S8\n1.0\n1.848065 -3.200943 0.000000\n1.848065 3.200943 0.000000\n0.000000 0.000000 23.805818\nAl Zn S\n4 2 8\ndirect\n0.666667 0.333333 0.248109 Al\n0.333333 0.666667 0.748109 Al\n0.333333 0.666667 0.401956 Al\n0.666667 0.333333 0.901956 Al\n0.000000 0.000000 0.092083 Zn\n0.000000 0.000000 0.592083 Zn\n0.000000 0.000000 0.438791 S\n0.000000 0.000000 0.938791 S\n0.333333 0.666667 0.306906 S\n0.666667 0.333333 0.806906 S\n0.000000 0.000000 0.200242 S\n0.000000 0.000000 0.700242 S\n0.666667 0.333333 0.061414 S\n0.333333 0.666667 0.561414 S\n",
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{
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{
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{
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"id": "mp-4842",
"created_at": "2022-09-04T14:47:30.494293Z",
"structure_string": "Al4 Zn2 S8\n1.0\n0.000000 5.044119 5.044119\n5.044119 0.000000 5.044119\n5.044119 5.044119 0.000000\nAl Zn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.345734 0.884755 0.884755 S\n0.365245 0.365245 0.365245 S\n0.884755 0.884755 0.884755 S\n0.904266 0.365245 0.365245 S\n0.365245 0.904266 0.365245 S\n0.365245 0.365245 0.904266 S\n0.884755 0.345734 0.884755 S\n0.884755 0.884755 0.345734 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 3.204055473417694,
"density_atomic": 0.05454338267492624,
"volume": 256.6764163388759,
"volume_molar": 11.041010778321962,
"formula_full": "Al4 Zn2 S8",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -68.80953925,
"energy_per_atom": -4.914967089285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.78553925,
"band_gap": 2.4934000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.852000Z",
"spacegroup": 227
}
]
}