version = "1.0.8"
atoms = "/var/www/html/data/material-modeling/BaMgBi2.cif-QuantumEspresso-bertran-20250528-161646/BaMgBi2.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/BaMgBi2.cif-QuantumEspresso-bertran-20250528-161646"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "BaBi2Mg2"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Wed May 28 16:16:49 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 = [ "Ba", "Mg", "Mg", "Bi", "Bi",]
chemical_formula = "BaBi2Mg2"
cell_parameters = [ "4.89835699", "4.898356989999999", "8.33225148", "90.0", "90.0", "119.99999999999999",]
kpts_density = "1080"
Atoms = [ "Atom('Ba', [0.0, 0.0, 0.0], index=0)", "Atom('Mg', [-2.4491784560056553e-08, 2.828067740903723, 5.181948346348518], index=1)", "Atom('Mg', [2.4491785194917854, 1.4140338492413542, 3.1503031336514815], index=2)", "Atom('Bi', [-2.4491784560056553e-08, 2.828067740903723, 2.215215711373392], index=3)", "Atom('Bi', [2.4491785194917854, 1.4140338492413542, 6.117035768626608], index=4)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
