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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": "In4 Co2 Se8\n1.0\n0.000000 5.524117 5.524117\n5.524117 0.000000 5.524117\n5.524117 5.524117 0.000000\nIn Co Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.887225 0.370925 0.370925 Se\n0.370925 0.887225 0.370925 Se\n0.370925 0.370925 0.887225 Se\n0.370925 0.370925 0.370925 Se\n0.362775 0.879075 0.879075 Se\n0.879075 0.362775 0.879075 Se\n0.879075 0.879075 0.362775 Se\n0.879075 0.879075 0.879075 Se\n",
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"id": "mp-1194076",
"created_at": "2022-09-04T14:44:08.788943Z",
"structure_string": "Yb12 S18\n1.0\n3.515196 -6.486706 0.000000\n3.515196 6.486706 0.000000\n0.000000 0.000000 15.004023\nYb S\n12 18\ndirect\n0.024092 0.024092 0.010296 Yb\n0.975908 0.975908 0.510296 Yb\n0.976316 0.976316 0.231818 Yb\n0.023684 0.023684 0.731818 Yb\n0.667658 0.319988 0.002056 Yb\n0.319988 0.667658 0.002056 Yb\n0.332342 0.680012 0.502056 Yb\n0.680012 0.332342 0.502056 Yb\n0.675731 0.341747 0.233846 Yb\n0.341747 0.675731 0.233846 Yb\n0.324269 0.658253 0.733846 Yb\n0.658253 0.324269 0.733846 Yb\n0.340922 0.340922 0.117070 S\n0.017326 0.680897 0.122540 S\n0.680897 0.017326 0.122540 S\n0.659078 0.659078 0.617070 S\n0.982674 0.319103 0.622540 S\n0.319103 0.982674 0.622540 S\n0.331317 0.331317 0.448548 S\n0.884948 0.667499 0.372207 S\n0.667499 0.884948 0.372207 S\n0.668683 0.668683 0.948548 S\n0.115052 0.332501 0.872207 S\n0.332501 0.115052 0.872207 S\n0.322934 0.322934 0.308472 S\n0.018089 0.477486 0.364899 S\n0.477486 0.018089 0.364899 S\n0.677066 0.677066 0.808472 S\n0.981911 0.522514 0.864899 S\n0.522514 0.981911 0.864899 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 6.439931710649156,
"density_atomic": 0.04384396049937154,
"volume": 684.2447547691322,
"volume_molar": 13.735394091704652,
"formula_full": "Yb12 S18",
"formula_reduced": "Yb2S3",
"formula_anonymous": "A2B3",
"energy": -149.64299656,
"energy_per_atom": -4.988099885333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.58899656,
"band_gap": 1.5713999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.604000Z",
"spacegroup": 36
}
]
}