version = "1.0.9"
atoms = "/var/lib/material-modelling/data/CdTe_1010536.cif-QuantumEspresso-titi-20260604-132550/CdTe_1010536.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS"
convergence = 1e-5
directory = "/var/lib/material-modelling/data/CdTe_1010536.cif-QuantumEspresso-titi-20260604-132550"
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "np.int64(3)", "np.int64(3)", "np.int64(3)",]
label = "Cd4Te4"
mpi = 16
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Thu Jun  4 13:25:51 2026"
supercell = [ "np.int64(2)", "np.int64(2)", "np.int64(2)",]
tolerance = 1e-5
to_all = "True"
to_hdf5 = true
to_html = true
to_json = true
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = true
to_png = true
to_svg = true
to_toml = true
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "np.int64(1)", "np.int64(0)", "np.int64(0)",]
smearing = "semiconductor"
user_id = "titi"
user_ip = " [195.221.10.47]"
chemical_symbols = [ "Cd", "Cd", "Cd", "Cd", "Te", "Te", "Te", "Te",]
chemical_formula = "Cd4Te4"
cell_parameters = [ "np.float64(6.41)", "np.float64(6.41)", "np.float64(6.41)", "np.float64(90.0)", "np.float64(90.0)", "np.float64(90.0)",]
kpts_density = "np.int64(1728)"
Atoms = [ "Atom('Cd', [np.float64(0.0), np.float64(0.0), np.float64(0.0)], index=0)", "Atom('Cd', [np.float64(0.0), np.float64(3.205), np.float64(3.205)], index=1)", "Atom('Cd', [np.float64(3.205), np.float64(0.0), np.float64(3.205)], index=2)", "Atom('Cd', [np.float64(3.205), np.float64(3.205), np.float64(0.0)], index=3)", "Atom('Te', [np.float64(3.205), np.float64(3.205), np.float64(3.205)], index=4)", "Atom('Te', [np.float64(3.205), np.float64(0.0), np.float64(0.0)], index=5)", "Atom('Te', [np.float64(0.0), np.float64(3.205), np.float64(0.0)], index=6)", "Atom('Te', [np.float64(0.0), np.float64(0.0), np.float64(3.205)], index=7)",]
mpirun = "/usr/bin/mpirun -np 16"
config = "settings.toml"
