atoms = "/var/www/html/data/material_modeling/MoS2_mp-1434_conventional_standard.cif-QuantumEspresso-paveldudin-20230928-152632/MoS2_mp-1434_conventional_standard.cif"
directory = "/var/www/html/data/material_modeling/MoS2_mp-1434_conventional_standard.cif-QuantumEspresso-paveldudin-20230928-152632/"
mpi = 8
start_date = "Thu Sep 28 15:26:35 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 = "paveldudin"
user_ip = " [192.168.3.58]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Mo", "Mo", "Mo", "S", "S", "S", "S", "S", "S",]
chemical_formula = "Mo3S6"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1944"
label = "Mo3S6"
Atoms = [ "Atom('Mo', [1.5953220009532203, 0.9210595682732823, 7.101312553728417], index=0)", "Atom('Mo', [-1.5953219584832424e-08, 1.842119164178352, 14.207379279183085], index=1)", "Atom('Mo', [0.0, 0.0, 21.31344579145575], index=2)", "Atom('S', [-1.5953219584832424e-08, 1.842119164178352, 1.5605278230935826], index=3)", "Atom('S', [0.0, 0.0, 5.536080656678], index=4)", "Atom('S', [0.0, 0.0, 8.66659433536625], index=5)", "Atom('S', [1.5953220009532203, 0.9210595682732823, 12.642147168950666], index=6)", "Atom('S', [1.5953220009532203, 0.9210595682732823, 15.772660847638916], index=7)", "Atom('S', [-1.5953219584832424e-08, 1.842119164178352, 19.748213894405335], index=8)",]
config = "/var/www/html/data/material_modeling/MoS2_mp-1434_conventional_standard.cif-QuantumEspresso-paveldudin-20230928-152632/settings.toml"
end_date = "Thu Sep 28 15:42:55 2023"
duration = 979.3952965736389
