atoms = "/var/www/html/data/material_modeling/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-QuantumEspresso-farhie-20230905-091714/LK99-Pb9P6CuO25_Cu_on_Pb1.cif"
directory = "/var/www/html/data/material_modeling/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-QuantumEspresso-farhie-20230905-091714/"
mpi = 8
start_date = "Tue Sep  5 09:17:17 2023"
compute = "ELECTRONS_3D_PHONONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 544.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Cu", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "P", "P", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O",]
chemical_formula = "CuO25P6Pb9"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "1107"
label = "CuO25P6Pb9"
Atoms = [ "Atom('Cu', [4.812978129479715, 2.778718878517033, 7.108435546800001], index=0)", "Atom('Pb', [-3.667885823281655, 6.46833870161018, 1.9130019468000001], index=1)", "Atom('Pb', [8.451745726628895, 1.9929448963101641, 5.4629984304], index=2)", "Atom('Pb', [1.0451277496245388, 1.9255880771267193, 1.9130019468000001], index=3)", "Atom('Pb', [3.674046374508942, 6.322954676045913, 5.4629984304], index=4)", "Atom('Pb', [2.6227580747354207, 8.278553217165255, 1.9130019468000001], index=5)", "Atom('Pb', [2.3129978994013154, 0.020340425595000627, 5.4629984304], index=6)", "Atom('Pb', [-4.812894056348438e-05, 5.557521119434044, 0.0722309588], index=7)", "Atom('Pb', [-4.812894056348438e-05, 5.557521119434044, 3.61515588], index=8)", "Atom('Pb', [4.812978129479715, 2.778718878517033, 3.5541816939999995], index=9)", "Atom('P', [3.18221305772058, 4.956728302781711, 1.6597245588], index=10)", "Atom('P', [1.8183249542121676, 3.280477163993708, 5.5300339556], index=11)", "Atom('P', [3.7421012043179473, 0.27751342953179137, 1.6597245588], index=12)", "Atom('P', [1.062791203134916, 8.270717151567181, 5.5300339556], index=13)", "Atom('P', [7.514475738500623, 3.1019982656375755, 1.6597245588], index=14)", "Atom('P', [-2.8811161562687766, 5.1212856803412645, 5.5300339556], index=15)", "Atom('O', [1.671097425642044, 5.288594017100143, 1.8406988292], index=16)", "Atom('O', [3.1856783671639883, 2.5355507577767997, 5.6057285368], index=17)", "Atom('O', [-0.6026750941382701, 7.139155934245303, 1.8406988292], index=18)", "Atom('O', [5.837169633396437, 1.4911032484335092, 5.6057285368], index=19)", "Atom('O', [-1.0684223304254685, 4.244730044556709, 1.8406988292], index=20)", "Atom('O', [5.415941999978726, 4.309585991740769, 5.6057285368], index=21)", "Atom('O', [3.826231221087042, 5.98433660732914, 0.6772103380000001], index=22)", "Atom('O', [0.854487592382783, 2.826152084105374, 6.6518868192000005], index=23)", "Atom('O', [2.5301573010207896, 0.3214454143209935, 0.6772103380000001], index=24)", "Atom('O', [1.9381669114956217, 7.663171980516507, 6.6518868192000005], index=25)", "Atom('O', [8.082401478431319, 2.030457976300944, 0.6772103380000001], index=26)", "Atom('O', [-2.7926545028001, 6.1831559312802735, 6.6518868192000005], index=27)", "Atom('O', [1.076219277494219, 3.0029637344619164, 4.1962506964], index=28)", "Atom('O', [3.9054039195324397, 5.140125582736634, 3.0316076644], index=29)", "Atom('O', [1.6741295717023286, 7.766874806091018, 4.1962506964], index=30)", "Atom('O', [3.2216790834525244, 0.812116500600394, 3.0316076644], index=31)", "Atom('O', [-2.750493236018237, 5.902724817749199, 4.1962506964], index=32)", "Atom('O', [7.311706997554188, 2.3839979146140493, 3.0316076644], index=33)", "Atom('O', [3.363804906527344, 3.5151423199360305, 1.1445107268], index=34)", "Atom('O', [2.010745895712234, 4.827683307613428, 5.6396431728000005], index=35)", "Atom('O', [4.899803386574732, 1.1554862261159988, 1.1445107268], index=36)", "Atom('O', [-0.3733389796043418, 7.663755517316364, 5.6396431728000005], index=37)", "Atom('O', [6.175326095337071, 3.6655280894990683, 1.1445107268], index=38)", "Atom('O', [-1.637406915029588, 4.181041170972363, 5.6396431728000005], index=39)", "Atom('O', [0.0, 0.0, 2.5471334812000004], index=40)",]
config = "/var/www/html/data/material_modeling/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-QuantumEspresso-farhie-20230905-091714/settings.toml"
end_date = "Sun Sep 10 08:04:12 2023"
duration = 427615.3881049156
