atoms = "/var/www/html/data/material_modeling/Mo2S4.cif-QuantumEspresso-farhie-20230929-144538/Mo2S4.cif"
directory = "/var/www/html/data/material_modeling/Mo2S4.cif-QuantumEspresso-farhie-20230929-144538/"
mpi = 8
start_date = "Fri Sep 29 14:45:41 2023"
compute = "ELECTRONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Mo", "Mo", "S", "S", "S", "S",]
chemical_formula = "Mo2S4"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1296"
label = "Mo2S4"
Atoms = [ "Atom('Mo', [-1.5804999999471935e-05, 1.825013325929412, 3.07375], index=0)", "Atom('Mo', [1.5805, 0.9125203504962127, 9.221249999999998], index=1)", "Atom('S', [-1.5804999999471935e-05, 1.825013325929412, 7.715112499999999], index=2)", "Atom('S', [1.5805, 0.9125203504962127, 1.5676125], index=3)", "Atom('S', [4.0955693947353213e-16, 1.8249859508663981, 10.7273875], index=4)", "Atom('S', [1.5805158049999999, 0.9124929754331991, 4.5798875], index=5)",]
config = "/var/www/html/data/material_modeling/Mo2S4.cif-QuantumEspresso-farhie-20230929-144538/settings.toml"
end_date = "Fri Sep 29 15:02:26 2023"
duration = 1005.0711786746979
