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"id": "mp-561489",
"created_at": "2022-09-04T14:45:20.847900Z",
"structure_string": "Ag4 Te4 O12\n1.0\n7.529126 0.000000 0.000000\n0.000000 5.528909 0.000000\n0.000000 1.356952 6.922892\nAg Te O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.442994 0.813807 Ag\n0.250000 0.557006 0.186193 Ag\n0.250000 0.480731 0.682998 Te\n0.750000 0.519269 0.317002 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.488137 0.768546 0.326234 O\n0.935583 0.260660 0.276740 O\n0.250000 0.336395 0.945269 O\n0.250000 0.104756 0.436721 O\n0.011863 0.768546 0.326234 O\n0.750000 0.895244 0.563279 O\n0.564417 0.260660 0.276740 O\n0.064417 0.739340 0.723260 O\n0.988137 0.231454 0.673766 O\n0.511863 0.231454 0.673766 O\n0.435583 0.739340 0.723260 O\n0.750000 0.663605 0.054731 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 6.53339797300178,
"density_atomic": 0.06939983406871537,
"volume": 288.18512707389544,
"volume_molar": 8.677457000887427,
"formula_full": "Ag4 Te4 O12",
"formula_reduced": "AgTeO3",
"formula_anonymous": "ABC3",
"energy": -105.84652852000002,
"energy_per_atom": -5.292326426000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.60252852,
"band_gap": 1.1676000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.073000Z",
"spacegroup": 11
},
{
"id": "mp-1229084",
"created_at": "2022-09-04T14:48:12.945142Z",
"structure_string": "Ag1 W2 Br6 O2\n1.0\n1.934653 7.246986 0.000000\n-1.934653 7.246986 0.000000\n0.000000 4.150002 10.762952\nAg W Br O\n1 2 6 2\ndirect\n0.257371 0.257371 0.472561 Ag\n0.087973 0.087973 0.823431 W\n0.915809 0.915809 0.173070 W\n0.275598 0.275598 0.710763 Br\n0.726427 0.726427 0.296516 Br\n0.110732 0.110732 0.043065 Br\n0.891965 0.891965 0.954531 Br\n0.052929 0.052929 0.622147 Br\n0.944955 0.944955 0.376970 Br\n0.585534 0.585534 0.827648 O\n0.416109 0.416109 0.166999 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ag",
"W",
"Br",
"O"
],
"chemical_system": "Ag-Br-O-W",
"density": 5.430397077960874,
"density_atomic": 0.03644775495655075,
"volume": 301.8018534505915,
"volume_molar": 16.52266584643958,
"formula_full": "Ag1 W2 Br6 O2",
"formula_reduced": "AgW2(Br3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -60.53244002,
"energy_per_atom": -5.502949092727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07844002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9989639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.625000Z",
"spacegroup": 8
}
]
}