version = "1.0.8"
atoms = "/var/www/html/data/material-modeling/Bi2Te3_mp-34202_primitive.cif-QuantumEspresso-bertran-20250528-160633/Bi2Te3_mp-34202_primitive.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/Bi2Te3_mp-34202_primitive.cif-QuantumEspresso-bertran-20250528-160633"
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "Bi2Te3"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Wed May 28 16:06:35 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 = "semiconductor"
user_id = "bertran"
user_ip = " [195.221.10.47]"
chemical_symbols = [ "Bi", "Bi", "Te", "Te", "Te",]
chemical_formula = "Bi2Te3"
cell_parameters = [ "10.69668082", "10.696680819999997", "10.69668082", "24.00854343999999", "24.008543440000004", "24.008543439999976",]
kpts_density = "1080"
Atoms = [ "Atom('Bi', [18.165982599627792, 3.8627143895894567, 2.2973757287232326], index=0)", "Atom('Bi', [12.073208867651548, 2.567180573130802, 1.5268481552391813], index=1)", "Atom('Te', [23.833200190085016, 5.067760294237748, 3.01408499948828], index=2)", "Atom('Te', [0.0, 0.0, 0.0], index=3)", "Atom('Te', [6.405991277194326, 1.3621346684825104, 0.8101388844741336], index=4)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
