version = "1.0.9"
atoms = "/var/lib/material-modelling/data/Ramakrishna_182_p6322_Ni0.33NbS2.cif-QuantumEspresso-Dhami-20260630-115534/Ramakrishna_182_p6322_Ni0.33NbS2.cif"
calculator = "ESPRESSO"
compute = "OPTIMIZE"
convergence = 1e-5
directory = "/var/lib/material-modelling/data/Ramakrishna_182_p6322_Ni0.33NbS2.cif-QuantumEspresso-Dhami-20260630-115534"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "np.int64(4)", "np.int64(4)", "np.int64(4)",]
label = "Nb6Ni2S12"
mpi = 16
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Tue Jun 30 11:55:35 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 = " [195.221.10.47]"
chemical_symbols = [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Ni", "Ni", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S",]
chemical_formula = "Nb6Ni2S12"
cell_parameters = [ "np.float64(5.7629)", "np.float64(5.7629)", "np.float64(11.8952)", "np.float64(90.0)", "np.float64(90.0)", "np.float64(119.99999999999999)",]
kpts_density = "np.int64(1280)"
Atoms = [ "Atom('Nb', [np.float64(-2.8814499990969982e-06), np.float64(3.327213529918828), np.float64(5.974007344)], index=0)", "Atom('Nb', [np.float64(2.8814528814500004), np.float64(1.6636042695505142), np.float64(0.026407343999998677)], index=1)", "Atom('Nb', [np.float64(2.8814528814500004), np.float64(1.6636042695505142), np.float64(5.9211926560000006)], index=2)", "Atom('Nb', [np.float64(-2.8814499990969982e-06), np.float64(3.327213529918828), np.float64(11.868792656)], index=3)", "Atom('Nb', [np.float64(0.0), np.float64(0.0), np.float64(5.9476)], index=4)", "Atom('Nb', [np.float64(0.0), np.float64(0.0), np.float64(0.0)], index=5)", "Atom('Ni', [np.float64(2.8814528814500004), np.float64(1.6636042695505142), np.float64(8.9214)], index=6)", "Atom('Ni', [np.float64(-2.8814499990969982e-06), np.float64(3.327213529918828), np.float64(2.9738)], index=7)", "Atom('S', [np.float64(1.921091529500001), np.float64(3.3362119744112713), np.float64(7.517647448000001)], index=8)", "Atom('S', [np.float64(-0.9683400869999987), np.float64(4.986425879805809), np.float64(7.517647448000001)], index=9)", "Atom('S', [np.float64(-0.9527514424999995), np.float64(1.658997744721604), np.float64(7.517647448000001)], index=10)", "Atom('S', [np.float64(0.9603584705000003), np.float64(1.6546058250580709), np.float64(1.5700474480000006)], index=11)", "Atom('S', [np.float64(3.849790087), np.float64(0.0043919196635329805), np.float64(1.5700474480000006)], index=12)", "Atom('S', [np.float64(3.8342014425000013), np.float64(3.3318200547477383), np.float64(1.5700474480000006)], index=13)", "Atom('S', [np.float64(1.9286985575000009), np.float64(3.3318200547477383), np.float64(4.377552552)], index=14)", "Atom('S', [np.float64(4.802541529500001), np.float64(1.6546058250580709), np.float64(4.377552552)], index=15)", "Atom('S', [np.float64(1.913109913), np.float64(0.0043919196635329805), np.float64(4.377552552)], index=16)", "Atom('S', [np.float64(0.9527514425000005), np.float64(1.658997744721604), np.float64(10.325152552)], index=17)", "Atom('S', [np.float64(-1.9210915294999993), np.float64(3.3362119744112713), np.float64(10.325152552)], index=18)", "Atom('S', [np.float64(0.9683400870000014), np.float64(4.986425879805809), np.float64(10.325152552)], index=19)",]
mpirun = "/usr/bin/mpirun -np 16"
config = "settings.toml"
