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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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"created_at": "2022-09-04T14:39:22.293922Z",
"structure_string": "Y2 B4 Ir4\n1.0\n0.000000 4.655573 5.412092\n2.941473 0.000000 5.412092\n2.941473 4.655573 0.000000\nY B Ir\n2 4 4\ndirect\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Y\n0.068493 0.431507 0.068493 B\n0.818493 0.181507 0.818493 B\n0.431507 0.068493 0.431507 B\n0.181507 0.818493 0.181507 B\n0.378025 0.378025 0.121975 Ir\n0.128025 0.128025 0.871975 Ir\n0.871975 0.871975 0.128025 Ir\n0.121975 0.121975 0.378025 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"B",
"Ir"
],
"chemical_system": "B-Ir-Y",
"density": 11.089645056707496,
"density_atomic": 0.06746318280187619,
"volume": 148.22899816878925,
"volume_molar": 8.92655891686231,
"formula_full": "Y2 B4 Ir4",
"formula_reduced": "Y(BIr)2",
"formula_anonymous": "AB2C2",
"energy": -82.44071484,
"energy_per_atom": -8.244071484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.44071484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.157000Z",
"spacegroup": 70
},
{
"id": "mp-1219761",
"created_at": "2022-09-04T14:39:22.300630Z",
"structure_string": "Pt3 Rh2 Se10\n1.0\n1.884910 -3.264760 0.000000\n1.884910 3.264760 0.000000\n0.000000 0.000000 25.529310\nPt Rh Se\n3 2 10\ndirect\n0.000000 0.000000 0.200175 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.799825 Pt\n0.000000 0.000000 0.600525 Rh\n0.000000 0.000000 0.399475 Rh\n0.666667 0.333333 0.149353 Se\n0.666667 0.333333 0.949164 Se\n0.666667 0.333333 0.748607 Se\n0.666667 0.333333 0.550360 Se\n0.666667 0.333333 0.351018 Se\n0.333333 0.666667 0.050836 Se\n0.333333 0.666667 0.850647 Se\n0.333333 0.666667 0.648982 Se\n0.333333 0.666667 0.449640 Se\n0.333333 0.666667 0.251393 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Pt",
"Rh",
"Se"
],
"chemical_system": "Pt-Rh-Se",
"density": 8.35367226892215,
"density_atomic": 0.04773976832861538,
"volume": 314.20345186319116,
"volume_molar": 12.61451609598681,
"formula_full": "Pt3 Rh2 Se10",
"formula_reduced": "Pt3(RhSe5)2",
"formula_anonymous": "A2B3C10",
"energy": -78.19467371,
"energy_per_atom": -5.212978247333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.47467371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.339000Z",
"spacegroup": 164
}
]
}