atoms = "/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/BaFe2S3.cif"
directory = "/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/"
mpi = 8
start_date = "Mon Oct  2 11:43:45 2023"
compute = "ELECTRONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [192.168.7.118]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Ba", "Ba", "Ba", "Ba", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S",]
chemical_formula = "Ba4Fe8S12"
supercell = [ "1", "1", "1",]
kpoints = [ "4", "4", "4",]
kpts_density = "1536"
label = "Ba4Fe8S12"
Atoms = [ "Atom('Ba', [0.0, 3.408127537164, 1.291281], index=0)", "Atom('Ba', [0.0, 7.339198462835999, 3.873843], index=1)", "Atom('Ba', [4.376621, 8.781790537164, 1.291281], index=2)", "Atom('Ba', [4.376621, 1.9655354628359998, 3.873843], index=3)", "Atom('Fe', [1.27075190735, 0.0, 0.0], index=4)", "Atom('Fe', [7.48249009265, 0.0, 0.0], index=5)", "Atom('Fe', [7.48249009265, 0.0, 2.582562], index=6)", "Atom('Fe', [1.27075190735, 0.0, 2.582562], index=7)", "Atom('Fe', [5.64737290735, 5.373663, 0.0], index=8)", "Atom('Fe', [3.10586909265, 5.373663, 0.0], index=9)", "Atom('Fe', [3.10586909265, 5.373663, 2.582562], index=10)", "Atom('Fe', [5.64737290735, 5.373663, 2.582562], index=11)", "Atom('S', [1.8355548474, 4.19478881106, 3.873843], index=12)", "Atom('S', [6.9176871526, 6.552537188940001, 1.291281], index=13)", "Atom('S', [1.8355548474, 6.552537188940001, 1.291281], index=14)", "Atom('S', [6.9176871526, 4.19478881106, 3.873843], index=15)", "Atom('S', [6.2121758474, 9.56845181106, 3.873843], index=16)", "Atom('S', [2.5410661526, 1.17887418894, 1.291281], index=17)", "Atom('S', [6.2121758474, 1.17887418894, 1.291281], index=18)", "Atom('S', [2.5410661526, 9.56845181106, 3.873843], index=19)", "Atom('S', [0.0, 1.1840866420499998, 3.873843], index=20)", "Atom('S', [0.0, 9.56323935795, 1.291281], index=21)", "Atom('S', [4.376621, 6.55774964205, 3.873843], index=22)", "Atom('S', [4.376621, 4.189576357949999, 1.291281], index=23)",]
config = "/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/settings.toml"
end_date = "Mon Oct  2 20:00:38 2023"
duration = 29813.016668081284
