atoms = "/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/MoS2_OCD_9007660.cif"
directory = "/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/"
mpi = 8
start_date = "Thu Sep 28 15:09:43 2023"
compute = "ELECTRONS_3D_PHONONS_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", "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, 9.22125], index=1)", "Atom('S', [-1.5804999999471935e-05, 1.825013325929412, 7.715112499999999], index=2)", "Atom('S', [1.5805, 0.9125203504962127, 1.5676124999999994], index=3)", "Atom('S', [6.316015443985634e-16, 1.8249859508663981, 10.7273875], index=4)", "Atom('S', [1.5805158050000003, 0.9124929754331992, 4.579887500000001], index=5)",]
config = "/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/settings.toml"
end_date = "Thu Sep 28 17:18:19 2023"
duration = 7716.607183218002
