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"created_at": "2022-09-04T14:35:52.489066Z",
"updated_at": "2022-09-04T14:35:52.489082Z",
"structure_string": "Ca5 P12 Ir19\n1.0\n12.712717 0.000000 0.000000\n-6.356358 11.009536 -0.000000\n-0.000000 0.000000 4.014546\nCa P Ir\n5 12 19\ndirect\n0.000000 0.182100 0.500001 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.182100 -0.000000 0.500001 Ca\n0.817900 0.817900 0.500001 Ca\n0.642790 0.642790 0.000000 P\n0.000000 0.357210 0.000000 P\n0.310500 0.484785 0.500001 P\n0.484785 0.310500 0.500001 P\n0.515216 0.825715 0.500001 P\n0.825715 0.515216 0.500001 P\n0.689501 0.174285 0.500001 P\n0.357210 -0.000000 0.000000 P\n0.000000 0.819810 0.000000 P\n0.180191 0.180191 0.000000 P\n0.819810 -0.000000 0.000000 P\n0.174285 0.689501 0.500001 P\n0.196833 0.377750 0.000000 Ir\n0.538080 -0.000000 0.000000 Ir\n0.461920 0.461920 0.000000 Ir\n0.000000 0.538080 0.000000 Ir\n0.711427 -0.000000 0.500001 Ir\n0.288573 0.288573 0.500001 Ir\n0.000000 0.711427 0.500001 Ir\n0.180917 0.803167 0.000000 Ir\n0.803167 0.180917 0.000000 Ir\n0.819084 0.622250 0.000000 Ir\n0.131080 0.492819 0.500001 Ir\n0.507181 0.638260 0.500001 Ir\n0.361740 0.868921 0.500001 Ir\n0.868921 0.361740 0.500001 Ir\n0.638260 0.507181 0.500001 Ir\n0.377750 0.196833 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.622250 0.819084 0.000000 Ir\n0.492819 0.131080 0.500001 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"P",
"Ir"
],
"chemical_system": "Ca-Ir-P",
"density": 12.483878844782428,
"density_atomic": 0.06407058171752449,
"volume": 561.8803362628646,
"volume_molar": 9.399229097919731,
"formula_full": "Ca5 P12 Ir19",
"formula_reduced": "Ca5P12Ir19",
"formula_anonymous": "A5B12C19",
"energy_above_hull": 4.345199972222221,
"spacegroup": 189
}
]
}