atoms = "/var/www/html/data/material_modeling/MoS2.cif-QuantumEspresso-farhie-20231001-093751/MoS2.cif"
directory = "/var/www/html/data/material_modeling/MoS2.cif-QuantumEspresso-farhie-20231001-093751/"
mpi = 8
start_date = "Sun Oct  1 09:37:54 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 = " [195.221.0.23]"
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', [-1.596118916080422e-08, 1.8430394258710256, 10.033720500000001], index=0)", "Atom('Mo', [1.59611897096119, 0.9215196991127171, 3.3445734999999988], index=1)", "Atom('S', [-1.596118916080422e-08, 1.8430394258710256, 1.7804101221080002], index=2)", "Atom('S', [1.59611897096119, 0.9215196991127171, 11.597883877892], index=3)", "Atom('S', [1.5961189390388106, 0.9215196991127171, 8.469557122108], index=4)", "Atom('S', [1.5961190023674936e-08, 1.8430394258710256, 4.908736877891999], index=5)",]
config = "/var/www/html/data/material_modeling/MoS2.cif-QuantumEspresso-farhie-20231001-093751/settings.toml"
end_date = "Sun Oct  1 09:41:44 2023"
duration = 230.5572361946106
