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{
"id": "mp-676106",
"created_at": "2022-09-04T14:40:28.372766Z",
"structure_string": "Nd1 Zr9 O20\n1.0\n6.359394 0.000000 0.000000\n-2.102964 7.041469 0.000000\n-1.077070 -2.241162 7.839016\nNd Zr O\n1 9 20\ndirect\n0.000000 0.500000 0.000000 Nd\n0.798503 0.600004 0.598702 Zr\n0.600047 0.199308 0.200648 Zr\n0.798984 0.098584 0.598293 Zr\n0.399953 0.800692 0.799352 Zr\n0.600169 0.700718 0.200224 Zr\n0.201497 0.399996 0.401298 Zr\n0.399831 0.299282 0.799776 Zr\n0.000000 0.000000 0.000000 Zr\n0.201016 0.901416 0.401707 Zr\n0.645841 0.925894 0.047989 O\n0.445547 0.525379 0.646727 O\n0.630176 0.419125 0.054916 O\n0.733479 0.366369 0.735041 O\n0.258260 0.126404 0.250495 O\n0.446484 0.021729 0.648878 O\n0.553516 0.978271 0.351122 O\n0.050369 0.738409 0.840942 O\n0.741740 0.873596 0.749505 O\n0.369824 0.580875 0.945084 O\n0.853821 0.327330 0.452061 O\n0.266521 0.633631 0.264959 O\n0.554453 0.474621 0.353273 O\n0.150182 0.174915 0.546400 O\n0.052536 0.207535 0.839720 O\n0.947464 0.792465 0.160280 O\n0.849818 0.825085 0.453600 O\n0.354159 0.074106 0.952011 O\n0.146179 0.672670 0.547939 O\n0.949631 0.261591 0.159058 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Zr",
"O"
],
"chemical_system": "Nd-O-Zr",
"density": 6.079877136818689,
"density_atomic": 0.085463504887191,
"volume": 351.0270265606238,
"volume_molar": 7.046447215041118,
"formula_full": "Nd1 Zr9 O20",
"formula_reduced": "NdZr9O20",
"formula_anonymous": "AB9C20",
"energy": -290.74863518,
"energy_per_atom": -9.691621172666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.00863518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.656000Z",
"spacegroup": 2
}
]
}