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{
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{
"id": "mp-862729",
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"structure_string": "Sr4 Dy8 Se16\n1.0\n4.156414 0.000000 0.000000\n0.000000 12.583416 0.000000\n0.000000 0.000000 15.026810\nSr Dy Se\n4 8 16\ndirect\n0.250000 0.758733 0.664366 Sr\n0.750000 0.741267 0.164366 Sr\n0.250000 0.258733 0.835634 Sr\n0.750000 0.241267 0.335634 Sr\n0.250000 0.433426 0.609579 Dy\n0.750000 0.066574 0.109579 Dy\n0.250000 0.933426 0.890421 Dy\n0.750000 0.566574 0.390421 Dy\n0.250000 0.419924 0.099127 Dy\n0.750000 0.080076 0.599127 Dy\n0.250000 0.919924 0.400873 Dy\n0.750000 0.580076 0.900873 Dy\n0.250000 0.411828 0.421059 Se\n0.750000 0.088172 0.921059 Se\n0.250000 0.911828 0.078941 Se\n0.750000 0.588172 0.578941 Se\n0.250000 0.024092 0.716316 Se\n0.750000 0.475908 0.216316 Se\n0.250000 0.524092 0.783684 Se\n0.750000 0.975908 0.283684 Se\n0.250000 0.132158 0.472401 Se\n0.750000 0.367842 0.972401 Se\n0.250000 0.632158 0.027599 Se\n0.750000 0.867842 0.527599 Se\n0.250000 0.207383 0.173701 Se\n0.750000 0.292617 0.673701 Se\n0.250000 0.707383 0.326299 Se\n0.750000 0.792617 0.826299 Se\n",
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{
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{
"id": "mp-1094068",
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{
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{
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"density": 5.3860539648832875,
"density_atomic": 0.04125178977773286,
"volume": 678.7584284431219,
"volume_molar": 14.598495707574529,
"formula_full": "Sr4 Er8 S16",
"formula_reduced": "Sr(ErS2)2",
"formula_anonymous": "AB2C4",
"energy": -177.1597676,
"energy_per_atom": -6.327134557142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.1117676,
"band_gap": 1.8246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.555000Z",
"spacegroup": 62
},
{
"id": "mp-1193520",
"created_at": "2022-09-04T14:46:22.347629Z",
"structure_string": "Sr4 Er8 Se16\n1.0\n4.133573 0.000000 0.000000\n0.000000 12.583206 0.000000\n0.000000 0.000000 14.919325\nSr Er Se\n4 8 16\ndirect\n0.250000 0.759158 0.334906 Sr\n0.250000 0.259158 0.165094 Sr\n0.750000 0.240842 0.665094 Sr\n0.750000 0.740842 0.834906 Sr\n0.250000 0.436517 0.389442 Er\n0.250000 0.936517 0.110558 Er\n0.750000 0.563483 0.610558 Er\n0.750000 0.063483 0.889442 Er\n0.250000 0.417683 0.901843 Er\n0.250000 0.917683 0.598157 Er\n0.750000 0.582317 0.098157 Er\n0.750000 0.082317 0.401843 Er\n0.250000 0.205481 0.828141 Se\n0.250000 0.705481 0.671859 Se\n0.750000 0.794519 0.171859 Se\n0.750000 0.294519 0.328141 Se\n0.250000 0.129570 0.529489 Se\n0.250000 0.629570 0.970511 Se\n0.750000 0.870430 0.470511 Se\n0.750000 0.370430 0.029489 Se\n0.250000 0.026375 0.284451 Se\n0.250000 0.526375 0.215549 Se\n0.750000 0.973625 0.715549 Se\n0.750000 0.473625 0.784451 Se\n0.250000 0.411076 0.577490 Se\n0.250000 0.911076 0.922510 Se\n0.750000 0.588924 0.422510 Se\n0.750000 0.088924 0.077490 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Er",
"Se"
],
"chemical_system": "Er-Se-Sr",
"density": 6.316644143474823,
"density_atomic": 0.03608211101575727,
"volume": 776.0078113991789,
"volume_molar": 16.690100968233526,
"formula_full": "Sr4 Er8 Se16",
"formula_reduced": "Sr(ErSe2)2",
"formula_anonymous": "AB2C4",
"energy": -161.22090931,
"energy_per_atom": -5.757889618214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.66890931,
"band_gap": 1.4083,
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"is_magnetic": false,
"total_magnetization": 0.0013926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.978000Z",
"spacegroup": 62
}
]
}