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{
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{
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"created_at": "2022-09-04T14:40:27.062581Z",
"structure_string": "Yb6 Sn26 Ir8\n1.0\n9.800353 0.000000 0.000000\n0.000000 9.800353 0.000000\n0.000000 0.000000 9.800353\nYb Sn Ir\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Yb\n0.000000 0.250000 0.500000 Yb\n0.750000 0.500000 0.000000 Yb\n0.500000 0.000000 0.250000 Yb\n0.000000 0.750000 0.500000 Yb\n0.250000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.651808 0.194607 0.500000 Sn\n0.805393 0.500000 0.651808 Sn\n0.500000 0.348192 0.805393 Sn\n0.348192 0.805393 0.500000 Sn\n0.194607 0.500000 0.348192 Sn\n0.500000 0.651808 0.194607 Sn\n0.651808 0.805393 0.500000 Sn\n0.805393 0.500000 0.348192 Sn\n0.348192 0.194607 0.500000 Sn\n0.194607 0.500000 0.651808 Sn\n0.500000 0.651808 0.805393 Sn\n0.500000 0.348192 0.194607 Sn\n0.151808 0.000000 0.694607 Sn\n0.305393 0.151808 0.000000 Sn\n0.000000 0.305393 0.848192 Sn\n0.848192 0.000000 0.305393 Sn\n0.694607 0.848192 0.000000 Sn\n0.000000 0.694607 0.151808 Sn\n0.151808 0.000000 0.305393 Sn\n0.305393 0.848192 0.000000 Sn\n0.848192 0.000000 0.694607 Sn\n0.694607 0.151808 0.000000 Sn\n0.000000 0.305393 0.151808 Sn\n0.000000 0.694607 0.848192 Sn\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"Sn",
"Ir"
],
"chemical_system": "Ir-Sn-Yb",
"density": 9.989120388244183,
"density_atomic": 0.042494706566135784,
"volume": 941.2937100235484,
"volume_molar": 14.171508045661078,
"formula_full": "Yb6 Sn26 Ir8",
"formula_reduced": "Yb3Sn13Ir4",
"formula_anonymous": "A3B4C13",
"energy": -202.78529075,
"energy_per_atom": -5.06963226875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.78529075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.581000Z",
"spacegroup": 223
},
{
"id": "mp-31130",
"created_at": "2022-09-04T14:40:19.740825Z",
"structure_string": "Er4 Ni28 B12\n1.0\n-3.817109 3.817109 7.778612\n3.817109 -3.817109 7.778612\n3.817109 3.817109 -7.778612\nEr Ni B\n4 28 12\ndirect\n0.215850 0.215850 0.000000 Er\n0.965850 0.465850 0.500000 Er\n0.534150 0.034150 0.500000 Er\n0.784150 0.784150 0.000000 Er\n0.312347 0.312347 0.624695 Ni\n0.312347 0.687653 0.000000 Ni\n0.687653 0.312347 0.000000 Ni\n0.437653 0.937653 0.875305 Ni\n0.181470 0.893197 0.288272 Ni\n0.643197 0.854925 0.211728 Ni\n0.643197 0.431470 0.788272 Ni\n0.062347 0.562347 0.124695 Ni\n0.145075 0.356803 0.788272 Ni\n0.106803 0.395075 0.288272 Ni\n0.106803 0.818530 0.711728 Ni\n0.604925 0.893197 0.711728 Ni\n0.218636 0.056381 0.162255 Ni\n0.806381 0.144126 0.337745 Ni\n0.806381 0.468636 0.662255 Ni\n0.531364 0.193619 0.337745 Ni\n0.855874 0.193619 0.662255 Ni\n0.943619 0.105874 0.162255 Ni\n0.943619 0.781364 0.837745 Ni\n0.894126 0.056381 0.837745 Ni\n0.437653 0.562347 0.500000 Ni\n0.687653 0.687653 0.375305 Ni\n0.375000 0.625000 0.750000 Ni\n0.375000 0.125000 0.750000 Ni\n0.375000 0.625000 0.250000 Ni\n0.875000 0.625000 0.250000 Ni\n0.568530 0.356803 0.211728 Ni\n0.062347 0.937653 0.500000 Ni\n0.375000 0.915132 0.040132 B\n0.665132 0.125000 0.040132 B\n0.084868 0.625000 0.959868 B\n0.875000 0.334868 0.959868 B\n0.665132 0.625000 0.540132 B\n0.875000 0.915132 0.540132 B\n0.558519 0.558519 0.000000 B\n0.308519 0.808519 0.500000 B\n0.191481 0.691481 0.500000 B\n0.441481 0.441481 0.000000 B\n0.375000 0.334868 0.459868 B\n0.084868 0.125000 0.459868 B\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Er",
"Ni",
"B"
],
"chemical_system": "B-Er-Ni",
"density": 8.94532477279839,
"density_atomic": 0.09705579080022428,
"volume": 453.3474987656102,
"volume_molar": 6.204823751728251,
"formula_full": "Er4 Ni28 B12",
"formula_reduced": "ErNi7B3",
"formula_anonymous": "AB3C7",
"energy": -279.19383378,
"energy_per_atom": -6.345314404090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.19383378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0157567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.273000Z",
"spacegroup": 141
}
]
}