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"structure_string": "Mn1 Zn1 O3\n1.0\n3.738769 0.000000 0.000000\n0.000000 3.738769 0.000000\n0.000000 0.000000 3.738769\nMn Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.348894748303294,
"density_atomic": 0.09567183526876244,
"volume": 52.26198479368501,
"volume_molar": 6.294580576491013,
"formula_full": "Mn1 Zn1 O3",
"formula_reduced": "MnZnO3",
"formula_anonymous": "ABC3",
"energy": -31.55699765,
"energy_per_atom": -6.31139953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.82799765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1400626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.189000Z",
"spacegroup": 221
},
{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
"energy_per_atom": -7.5017461325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.1636906,
"band_gap": 4.159700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
}
]
}