atoms = "/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/optimade_structure_agm003477599.cif"
directory = "/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/"
mpi = 32
start_date = "Wed Oct 30 09:47:02 2024"
compute = "ELECTRONS_3D_PHONONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [195.221.0.23]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "B", "B", "B", "B", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "P", "P",]
chemical_formula = "B4Mo10P2"
supercell = [ "1", "1", "1",]
kpoints = [ "4", "4", "4",]
kpts_density = "1024"
label = "B4Mo10P2"
Atoms = [ "Atom('B', [0.7124404797758174, 2.2884215652241826, 0.0], index=0)", "Atom('B', [5.2892836102241825, 3.7133025247758167, 0.0], index=1)", "Atom('B', [3.713302524775818, 0.712446481499907, 0.0], index=2)", "Atom('B', [2.2884215652241817, 5.289277608500092, 0.0], index=3)", "Atom('Mo', [0.9971339988888774, 2.00372803891897, 4.017151172534898], index=4)", "Atom('Mo', [2.003728041111123, 0.997134001081031, 1.5683111274651038], index=5)", "Atom('Mo', [3.997996046081031, 5.004590086111125, 1.5683111274651047], index=6)", "Atom('Mo', [-0.9971340060810308, -2.0037280461111244, 4.017151172534897], index=7)", "Atom('Mo', [0.0, 0.0, 0.0], index=8)", "Atom('Mo', [3.000862045, 3.000862045, 0.0], index=9)", "Atom('Mo', [2.00372803891897, -0.9971340060810303, 4.017151172534898], index=10)", "Atom('Mo', [0.997134001081031, 3.9979960460810307, 1.5683111274651038], index=11)", "Atom('Mo', [-2.003728046111123, 0.9971339988888774, 4.017151172534898], index=12)", "Atom('Mo', [5.004590086111124, 2.003728041111123, 1.5683111274651038], index=13)", "Atom('P', [3.0008620425000005, 3.0008620425000005, 2.7927311500000007], index=14)", "Atom('P', [-2.4999995407171127e-09, -2.4999995407171127e-09, 2.7927311500000007], index=15)",]
config = "/var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/settings.toml"
end_date = "Wed Oct 30 10:31:08 2024"
duration = 2646.110332965851
