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{
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{
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"structure_string": "U4 Bi4 O20\n1.0\n7.991458 0.000000 0.000000\n0.000000 7.502893 0.000000\n0.000000 7.126614 7.603320\nU Bi O\n4 4 20\ndirect\n0.501599 0.157637 0.186430 U\n0.998401 0.157637 0.686430 U\n0.498401 0.842363 0.813570 U\n0.001599 0.842363 0.313570 U\n0.114709 0.570162 0.821384 Bi\n0.385291 0.570162 0.321384 Bi\n0.885291 0.429838 0.178616 Bi\n0.614709 0.429838 0.678616 Bi\n0.095543 0.862940 0.465586 O\n0.404457 0.862940 0.965586 O\n0.904457 0.137060 0.534414 O\n0.595543 0.137060 0.034414 O\n0.397712 0.211860 0.317430 O\n0.102288 0.211860 0.817430 O\n0.602288 0.788140 0.682570 O\n0.897712 0.788140 0.182570 O\n0.354131 0.478477 0.946949 O\n0.145869 0.478477 0.446949 O\n0.645869 0.521523 0.053051 O\n0.854131 0.521523 0.553051 O\n0.002648 0.738758 0.911586 O\n0.497352 0.738758 0.411586 O\n0.997352 0.261242 0.088414 O\n0.502648 0.261242 0.588414 O\n0.237979 0.943349 0.694581 O\n0.262021 0.943349 0.194581 O\n0.762021 0.056651 0.305419 O\n0.737979 0.056651 0.805419 O\n",
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{
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{
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{
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"structure_string": "Cr1 Fe3 As4\n1.0\n0.000000 -3.454286 0.000000\n-5.383824 0.000000 0.003426\n0.004141 0.000000 -6.037625\nCr Fe As\n1 3 4\ndirect\n0.750000 0.497051 0.702120 Cr\n0.750000 0.003511 0.792527 Fe\n0.250000 0.502652 0.306195 Fe\n0.250000 0.003439 0.202282 Fe\n0.750000 0.292066 0.087093 As\n0.750000 0.806114 0.411099 As\n0.250000 0.707438 0.923493 As\n0.250000 0.187728 0.575190 As\n",
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{
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{
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{
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"id": "mp-505537",
"created_at": "2022-09-04T14:39:07.329820Z",
"structure_string": "Al3 Co20 B6\n1.0\n0.000000 5.231754 5.231754\n5.231754 0.000000 5.231754\n5.231754 5.231754 0.000000\nAl Co B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.617547 0.147359 0.617547 Co\n0.382453 0.382453 0.852641 Co\n0.852641 0.382453 0.382453 Co\n0.382453 0.382453 0.382453 Co\n0.147359 0.617547 0.617547 Co\n0.617547 0.617547 0.617547 Co\n0.617547 0.617547 0.147359 Co\n0.382453 0.852641 0.382453 Co\n0.659615 0.340385 0.000000 Co\n0.000000 0.340385 0.659615 Co\n0.659615 0.000000 0.000000 Co\n0.000000 0.000000 0.340385 Co\n0.000000 0.000000 0.659615 Co\n0.000000 0.340385 0.000000 Co\n0.659615 0.000000 0.340385 Co\n0.340385 0.000000 0.000000 Co\n0.000000 0.659615 0.000000 Co\n0.340385 0.000000 0.659615 Co\n0.000000 0.659615 0.340385 Co\n0.340385 0.659615 0.000000 Co\n0.276627 0.276627 0.723373 B\n0.276627 0.723373 0.723373 B\n0.723373 0.276627 0.276627 B\n0.276627 0.723373 0.276627 B\n0.723373 0.276627 0.723373 B\n0.723373 0.723373 0.276627 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Al",
"Co",
"B"
],
"chemical_system": "Al-B-Co",
"density": 7.679284600261892,
"density_atomic": 0.1012572333882055,
"volume": 286.39929247146443,
"volume_molar": 5.947368458026094,
"formula_full": "Al3 Co20 B6",
"formula_reduced": "Al3(Co10B3)2",
"formula_anonymous": "A3B6C20",
"energy": -201.80768887,
"energy_per_atom": -6.958885823103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.80768887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.6634624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.268000Z",
"spacegroup": 225
}
]
}