version = "1.0.5"
atoms = "/var/www/html/data/material-modeling/Sr3BiSb_mp-1013585_computed.cif-QuantumEspresso-bertran-20250205-105813/Sr3BiSb_mp-1013585_computed.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/Sr3BiSb_mp-1013585_computed.cif-QuantumEspresso-bertran-20250205-105813/"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "BiSbSr3"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Wed Feb  5 10:58:16 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 = "bertran"
user_ip = " [195.221.10.47]"
chemical_symbols = [ "Sr", "Sr", "Sr", "Bi", "Sb",]
chemical_formula = "BiSbSr3"
cell_parameters = [ "6.163906", "6.163906", "6.163906", "90.0", "90.0", "90.0",]
kpts_density = "1080"
Atoms = [ "Atom('Sr', [0.0, 3.081953, 3.081953], index=0)", "Atom('Sr', [3.081953, 0.0, 3.081953], index=1)", "Atom('Sr', [3.081953, 3.081953, 0.0], index=2)", "Atom('Bi', [0.0, 0.0, 0.0], index=3)", "Atom('Sb', [3.081953, 3.081953, 3.081953], index=4)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
