atoms = "/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/7221526.cif"
directory = "/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/"
mpi = 8
start_date = "Tue Oct  3 16:34:27 2023"
compute = "ELECTRONS_PHONONS"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 136.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "insulator"
user_id = "com-ailes"
user_ip = " [192.168.7.58]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge",]
chemical_formula = "Ge12"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "2592"
label = "Ge12"
Atoms = [ "Atom('Ge', [1.03537, 2.1831516, 1.794519], index=0)", "Atom('Ge', [0.7750484000000001, 3.9935699999999996, 0.05564400000000005], index=1)", "Atom('Ge', [4.881030000000001, 3.7332484000000004, 5.272269], index=2)", "Atom('Ge', [5.1413516, 1.9228300000000005, 3.533394], index=3)", "Atom('Ge', [3.9935699999999996, 0.7750484000000001, 6.899856], index=4)", "Atom('Ge', [2.1831516, 1.03537, 5.160981], index=5)", "Atom('Ge', [1.9228300000000005, 5.1413516, 3.422106], index=6)", "Atom('Ge', [3.7332484000000004, 4.881030000000001, 1.683231], index=7)", "Atom('Ge', [0.5324760000000001, 0.5324760000000001, 0.0], index=8)", "Atom('Ge', [2.4257239999999998, 3.490676, 5.216625], index=9)", "Atom('Ge', [5.383924, 5.383924, 3.47775], index=10)", "Atom('Ge', [3.490676, 2.4257239999999998, 1.738875], index=11)",]
config = "/var/www/html/data/material_modeling/7221526.cif-QuantumEspresso-com-ailes-20231003-163424/settings.toml"
end_date = "Wed Oct  4 12:37:12 2023"
duration = 72165.01335692406
