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"structure_string": "Zr5 P7 Pd9\n1.0\n3.267348 -13.295363 0.000000\n3.267348 13.295363 0.000000\n0.000000 0.000000 3.862109\nZr P Pd\n5 7 9\ndirect\n0.906865 0.450274 0.500000 Zr\n0.450274 0.906865 0.500000 Zr\n0.478154 0.478154 0.000000 Zr\n0.182230 0.004893 0.000000 Zr\n0.004893 0.182230 0.000000 Zr\n0.741319 0.029240 0.500000 P\n0.878658 0.878658 0.000000 P\n0.606269 0.178359 0.000000 P\n0.178359 0.606269 0.000000 P\n0.447966 0.310973 0.500000 P\n0.029240 0.741319 0.500000 P\n0.310973 0.447966 0.500000 P\n0.773758 0.497212 0.000000 Pd\n0.497212 0.773758 0.000000 Pd\n0.123956 0.123956 0.500000 Pd\n0.204450 0.810908 0.000000 Pd\n0.135423 0.452792 0.500000 Pd\n0.452792 0.135423 0.500000 Pd\n0.687475 0.804025 0.500000 Pd\n0.804025 0.687475 0.500000 Pd\n0.810908 0.204450 0.000000 Pd\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Zr",
"P",
"Pd"
],
"chemical_system": "P-Pd-Zr",
"density": 8.07007190293327,
"density_atomic": 0.06258484488517918,
"volume": 335.54449225731076,
"volume_molar": 9.62236268388693,
"formula_full": "Zr5 P7 Pd9",
"formula_reduced": "Zr5P7Pd9",
"formula_anonymous": "A5B7C9",
"energy": -146.8725073,
"energy_per_atom": -6.993928919047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.8725073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.972000Z",
"spacegroup": 38
},
{
"id": "mp-1192450",
"created_at": "2022-09-04T14:40:41.826054Z",
"structure_string": "Zr10 Ni2 Sb18\n1.0\n8.894610 0.000000 0.000000\n0.000000 8.894610 0.000000\n0.000000 0.000000 8.853769\nZr Ni Sb\n10 2 18\ndirect\n0.500000 0.000000 0.255915 Zr\n0.000000 0.500000 0.744085 Zr\n0.296058 0.603363 0.266223 Zr\n0.703942 0.396637 0.266223 Zr\n0.796058 0.103363 0.733777 Zr\n0.203942 0.896637 0.733777 Zr\n0.396637 0.296058 0.733777 Zr\n0.603363 0.703942 0.733777 Zr\n0.896637 0.796058 0.266223 Zr\n0.103363 0.203942 0.266223 Zr\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.773181 0.584082 0.998957 Sb\n0.226819 0.415918 0.998957 Sb\n0.273181 0.084082 0.001043 Sb\n0.726819 0.915918 0.001043 Sb\n0.415918 0.773181 0.001043 Sb\n0.584082 0.226819 0.001043 Sb\n0.915918 0.273181 0.998957 Sb\n0.084082 0.726819 0.998957 Sb\n0.000000 0.500000 0.392724 Sb\n0.500000 0.000000 0.607276 Sb\n0.197953 0.902069 0.384975 Sb\n0.802047 0.097931 0.384975 Sb\n0.697953 0.402069 0.615025 Sb\n0.302047 0.597931 0.615025 Sb\n0.097931 0.197953 0.615025 Sb\n0.902069 0.802047 0.615025 Sb\n0.597931 0.697953 0.384975 Sb\n0.402069 0.302047 0.384975 Sb\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Zr",
"density": 7.636584808312768,
"density_atomic": 0.04282912946127619,
"volume": 700.4578514051843,
"volume_molar": 14.060852592030612,
"formula_full": "Zr10 Ni2 Sb18",
"formula_reduced": "Zr5NiSb9",
"formula_anonymous": "AB5C9",
"energy": -191.58140063,
"energy_per_atom": -6.386046687666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.12540063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.883000Z",
"spacegroup": 85
}
]
}