version = "1.0.7"
atoms = "/var/www/html/data/material-modeling/1530016.cif-QuantumEspresso-farhie-20250515-074522/1530016.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/1530016.cif-QuantumEspresso-farhie-20250515-074522"
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "S4Ta2"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Thu May 15 07:45:25 2025"
supercell = [ "2", "2", "2",]
tolerance = 1e-5
to_all = false
to_hdf5 = true
to_html = true
to_json = false
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = true
to_png = false
to_svg = true
to_toml = false
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "1", "0", "0",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [195.221.10.47]"
chemical_symbols = [ "S", "S", "S", "S", "Ta", "Ta",]
chemical_formula = "S4Ta2"
cell_parameters = [ "3.336", "3.336", "18.18", "90.0", "90.0", "119.99999999999999",]
kpts_density = "1296"
Atoms = [ "Atom('S', [0.0, 0.0, 2.996064], index=0)", "Atom('S', [0.0, 0.0, 6.093936], index=1)", "Atom('S', [0.0, 0.0, 12.086064], index=2)", "Atom('S', [0.0, 0.0, 15.183936], index=3)", "Atom('Ta', [1.6681668, 0.9629239469833949, 4.545], index=4)", "Atom('Ta', [-0.00016679999999942902, 1.9261368000414925, 13.635], index=5)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
