version = "1.0.7"
atoms = "/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-181333/BiSbTe3.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/BiSbTe3.cif-QuantumEspresso-farhie-20250209-181333"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "BiSbTe3"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Sun Feb  9 18:13:35 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 = "insulator"
user_id = "farhie"
user_ip = " [195.221.10.47]"
chemical_symbols = [ "Bi", "Sb", "Te", "Te", "Te",]
chemical_formula = "BiSbTe3"
cell_parameters = [ "10.6731", "10.6731", "10.6731", "23.722500000000004", "23.722499999999986", "23.722499999999986",]
kpts_density = "1080"
Atoms = [ "Atom('Bi', [18.1813584883547, 3.8185726147429904, 2.2695011194419306], index=0)", "Atom('Sb', [12.044258636979105, 2.529617147448487, 1.5034332267844646], index=1)", "Atom('Te', [0.06043129192433259, 0.012692191101319517, 0.007543379377258297], index=2)", "Atom('Te', [6.4063212568984955, 1.345499178650882, 0.799673647783152], index=3)", "Atom('Te', [23.73882453744613, 4.98576703071268, 2.96322800387149], index=4)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
