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"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": [
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"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
},
{
"id": "jvasp-20117",
"created_at": "2022-09-04T14:38:30.599620Z",
"updated_at": "2022-09-04T14:38:30.599647Z",
"structure_string": "Nb5 Ga13\n1.0\n3.776151 0.000000 -0.353696\n0.000000 3.781084 0.000000\n0.021340 0.000000 20.562308\nNb Ga\n5 13\ndirect\n0.500000 0.000000 -0.000000 Nb\n0.284266 0.000000 0.568534 Nb\n0.892309 0.500000 0.784617 Nb\n0.107691 0.500000 0.215383 Nb\n0.715733 0.000000 0.431466 Nb\n0.771517 0.500000 0.543035 Ga\n0.387978 0.000000 0.775955 Ga\n0.612022 0.000000 0.224045 Ga\n0.164830 0.000000 0.329661 Ga\n0.445213 0.500000 0.890428 Ga\n0.945406 0.000000 0.890814 Ga\n0.000000 0.500000 0.000000 Ga\n0.228483 0.500000 0.456965 Ga\n0.664387 0.500000 0.328774 Ga\n0.335613 0.500000 0.671226 Ga\n0.554787 0.500000 0.109572 Ga\n0.054593 0.000000 0.109186 Ga\n0.835169 0.000000 0.670339 Ga\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 7.753270025306845,
"density_atomic": 0.061304556069076685,
"volume": 293.6160239007029,
"volume_molar": 9.823316807341984,
"formula_full": "Nb5 Ga13",
"formula_reduced": "Nb5Ga13",
"formula_anonymous": "A5B13",
"energy_above_hull": 1.5037420680555555,
"spacegroup": 65
}
]
}