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"structure_string": "Zr8 Cd2 O18\n1.0\n1.753031 16.793151 0.000000\n-1.753031 16.793151 0.000000\n0.000000 0.113551 6.111549\nZr Cd O\n8 2 18\ndirect\n0.411610 0.411610 0.689228 Zr\n0.894034 0.894034 0.188889 Zr\n0.588390 0.588390 0.310772 Zr\n0.105966 0.105966 0.811111 Zr\n0.207449 0.207449 0.109733 Zr\n0.792551 0.792551 0.890267 Zr\n0.691505 0.691505 0.593977 Zr\n0.308495 0.308495 0.406023 Zr\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.931155 0.931155 0.459881 O\n0.423450 0.423450 0.068739 O\n0.525567 0.525567 0.296450 O\n0.112012 0.112012 0.172140 O\n0.629243 0.629243 0.586016 O\n0.730057 0.730057 0.877827 O\n0.474433 0.474433 0.703550 O\n0.576550 0.576550 0.931261 O\n0.317593 0.317593 0.767203 O\n0.169144 0.169144 0.827188 O\n0.068845 0.068845 0.540119 O\n0.216298 0.216298 0.469745 O\n0.783702 0.783702 0.530255 O\n0.682407 0.682407 0.232797 O\n0.830856 0.830856 0.172812 O\n0.269943 0.269943 0.122173 O\n0.370757 0.370757 0.413984 O\n0.887988 0.887988 0.827860 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Cd",
"O"
],
"chemical_system": "Cd-O-Zr",
"density": 5.734274545196813,
"density_atomic": 0.0778134997100144,
"volume": 359.83473438859437,
"volume_molar": 7.739197931519027,
"formula_full": "Zr8 Cd2 O18",
"formula_reduced": "Zr4CdO9",
"formula_anonymous": "AB4C9",
"energy": -254.06429384000003,
"energy_per_atom": -9.073724780000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.69829384,
"band_gap": 2.5075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.021000Z",
"spacegroup": 12
},
{
"id": "mp-1215389",
"created_at": "2022-09-04T14:39:45.859452Z",
"structure_string": "Zr4 C3 N1\n1.0\n10.892565 -1.663412 0.000000\n10.892565 1.663412 0.000000\n10.638544 0.000000 2.869894\nZr C N\n4 3 1\ndirect\n0.874501 0.874501 0.874501 Zr\n0.125499 0.125499 0.125499 Zr\n0.376069 0.376069 0.376069 Zr\n0.623931 0.623931 0.623931 Zr\n0.251555 0.251555 0.251555 C\n0.500000 0.500000 0.500000 C\n0.748445 0.748445 0.748445 C\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"C",
"N"
],
"chemical_system": "C-N-Zr",
"density": 6.625262880787542,
"density_atomic": 0.07692440480556205,
"volume": 103.99820473387084,
"volume_molar": 7.828647846183357,
"formula_full": "Zr4 C3 N1",
"formula_reduced": "Zr4C3N",
"formula_anonymous": "AB3C4",
"energy": -79.02710382000001,
"energy_per_atom": -9.878387977500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.66610382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.615000Z",
"spacegroup": 166
}
]
}