version = "1.0.9"
atoms = "/var/lib/material-modelling/data/MnNb4S8.cif-QuantumEspresso-Dhami-20260601-112230/MnNb4S8.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D_PHONONS_3D"
convergence = 1e-5
directory = "/var/lib/material-modelling/data/MnNb4S8.cif-QuantumEspresso-Dhami-20260601-112230"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "np.int64(4)", "np.int64(4)", "np.int64(4)",]
label = "Mn2Nb8S16"
mpi = 16
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Mon Jun  1 11:22:31 2026"
supercell = [ "np.int64(1)", "np.int64(1)", "np.int64(1)",]
tolerance = 1e-5
to_all = "True"
to_hdf5 = true
to_html = true
to_json = true
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = true
to_png = true
to_svg = true
to_toml = true
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "np.int64(1)", "np.int64(0)", "np.int64(0)",]
smearing = "metal"
user_id = "Dhami"
user_ip = " [192.168.7.119]"
chemical_symbols = [ "Mn", "Mn", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S",]
chemical_formula = "Mn2Nb8S16"
cell_parameters = [ "np.float64(6.656)", "np.float64(6.656)", "np.float64(12.459)", "np.float64(90.0)", "np.float64(90.0)", "np.float64(119.99999999999999)",]
kpts_density = "np.int64(1664)"
Atoms = [ "Atom('Mn', [np.float64(0.0), np.float64(0.0), np.float64(0.0)], index=0)", "Atom('Mn', [np.float64(0.0), np.float64(0.0), np.float64(6.2295)], index=1)", "Atom('Nb', [np.float64(0.0026624000000012014), np.float64(5.6916353474856), np.float64(3.1147499999999995)], index=2)", "Atom('Nb', [np.float64(1.7282304), np.float64(2.8481233797778356), np.float64(9.344249999999999)], index=3)", "Atom('Nb', [np.float64(-1.602431999999999), np.float64(2.9207531198814594), np.float64(3.1147499999999995)], index=4)", "Atom('Nb', [np.float64(3.3253375999999997), np.float64(0.07262974010362422), np.float64(9.344249999999999)], index=5)", "Atom('Nb', [np.float64(1.5997696000000012), np.float64(2.9161417078113883), np.float64(3.1147499999999995)], index=6)", "Atom('Nb', [np.float64(4.930432000000001), np.float64(2.8435119677077645), np.float64(9.344249999999999)], index=7)", "Atom('Nb', [np.float64(0.0), np.float64(0.0), np.float64(3.1147499999999995)], index=8)", "Atom('Nb', [np.float64(0.0), np.float64(0.0), np.float64(9.344249999999999)], index=9)", "Atom('S', [np.float64(-0.006988799999999463), np.float64(1.9523565851664704), np.float64(1.5710798999999995)], index=10)", "Atom('S', [np.float64(4.9617151999999995), np.float64(0.9701258142412665), np.float64(7.8005799)], index=11)", "Atom('S', [np.float64(1.6407040000000008), np.float64(4.78203431666402), np.float64(1.5710798999999995)], index=12)", "Atom('S', [np.float64(3.334988800000001), np.float64(3.811908502422754), np.float64(7.8005799)], index=13)", "Atom('S', [np.float64(-1.6337151999999988), np.float64(4.794139273347957), np.float64(1.5710798999999995)], index=14)", "Atom('S', [np.float64(1.6872960000000006), np.float64(0.9822307709252038), np.float64(7.8005799)], index=15)", "Atom('S', [np.float64(3.334988800000001), np.float64(3.811908502422754), np.float64(10.8879201)], index=16)", "Atom('S', [np.float64(-1.6337151999999988), np.float64(4.794139273347957), np.float64(4.6584201)], index=17)", "Atom('S', [np.float64(1.6872960000000006), np.float64(0.9822307709252038), np.float64(10.8879201)], index=18)", "Atom('S', [np.float64(-0.006988799999999463), np.float64(1.9523565851664704), np.float64(4.6584201)], index=19)", "Atom('S', [np.float64(4.9617151999999995), np.float64(0.9701258142412665), np.float64(10.8879201)], index=20)", "Atom('S', [np.float64(1.6407040000000008), np.float64(4.78203431666402), np.float64(4.6584201)], index=21)", "Atom('S', [np.float64(-0.00033279999999899105), np.float64(3.843035533895735), np.float64(10.939002)], index=22)", "Atom('S', [np.float64(3.3276672000000014), np.float64(1.9212295536934882), np.float64(4.709502)], index=23)", "Atom('S', [np.float64(3.3283328000000005), np.float64(1.9212295536934885), np.float64(1.5199979999999997)], index=24)", "Atom('S', [np.float64(0.00033280000000068344), np.float64(3.843035533895736), np.float64(7.749498)], index=25)",]
mpirun = "/usr/bin/mpirun -np 16"
config = "settings.toml"
