version = "1.0.5"
atoms = "/var/www/html/data/material-modeling/BiSbTe3_mp-1227340_computed.cif-QuantumEspresso-bertran-20250205-104947/BiSbTe3_mp-1227340_computed.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/BiSbTe3_mp-1227340_computed.cif-QuantumEspresso-bertran-20250205-104947/"
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 = "Wed Feb  5 10:49:50 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 = [ "Bi", "Sb", "Te", "Te", "Te",]
chemical_formula = "BiSbTe3"
cell_parameters = [ "10.67306963", "10.67306963", "10.67306995", "23.72247988000001", "23.72247987999999", "23.72247917000002",]
kpts_density = "1080"
Atoms = [ "Atom('Bi', [18.181429638954658, 3.818584107542492, 2.269507969374897], index=0)", "Atom('Sb', [12.044104843192494, 2.529582560727315, 1.5034126836234722], index=1)", "Atom('Te', [0.060521773382524506, 0.012711183146106208, 0.0075546670278365475], index=2)", "Atom('Te', [6.406394387360456, 1.3455133221102726, 0.7996820605306982], index=3)", "Atom('Te', [23.738706265159, 4.985760101259417, 2.9631983909558883], index=4)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
