atoms = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-091253/Mn2O3_Ia-3.cif"
directory = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-091253/"
mpi = 32
start_date = "Fri Nov  8 09:12:56 2024"
compute = "ELECTRONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "insulator"
user_id = "rueff"
user_ip = " [192.168.7.198]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "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", "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 = "Mn32O48"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "2160"
label = "Mn32O48"
Atoms = [ "Atom('Mn', [0.0, 2.3549045325, 4.379298967433075], index=0)", "Atom('Mn', [0.0, 7.0647135975, 5.040319162566925], index=1)", "Atom('Mn', [0.0, 7.0647135975, 0.33051009756692495], index=2)", "Atom('Mn', [0.0, 2.3549045325, 9.089108032433076], index=3)", "Atom('Mn', [4.379298967433075, 0.0, 2.3549045325], index=4)", "Atom('Mn', [5.040319162566925, 0.0, 7.0647135975], index=5)", "Atom('Mn', [0.33051009756692495, 0.0, 7.0647135975], index=6)", "Atom('Mn', [9.089108032433076, 0.0, 2.3549045325], index=7)", "Atom('Mn', [2.3549045325, 4.379298967433075, 0.0], index=8)", "Atom('Mn', [7.0647135975, 5.040319162566925, 0.0], index=9)", "Atom('Mn', [7.0647135975, 0.33051009756692495, 0.0], index=10)", "Atom('Mn', [2.3549045325, 9.089108032433076, 0.0], index=11)", "Atom('Mn', [4.709809065, 7.0647135975, 9.089108032433076], index=12)", "Atom('Mn', [4.709809065, 2.3549045325, 0.33051009756692495], index=13)", "Atom('Mn', [4.709809065, 2.3549045325, 5.040319162566925], index=14)", "Atom('Mn', [4.709809065, 7.0647135975, 4.379298967433075], index=15)", "Atom('Mn', [9.089108032433076, 4.709809065, 7.0647135975], index=16)", "Atom('Mn', [0.33051009756692495, 4.709809065, 2.3549045325], index=17)", "Atom('Mn', [5.040319162566925, 4.709809065, 2.3549045325], index=18)", "Atom('Mn', [4.379298967433075, 4.709809065, 7.0647135975], index=19)", "Atom('Mn', [7.0647135975, 9.089108032433076, 4.709809065], index=20)", "Atom('Mn', [2.3549045325, 0.33051009756692495, 4.709809065], index=21)", "Atom('Mn', [2.3549045325, 5.040319162566925, 4.709809065], index=22)", "Atom('Mn', [7.0647135975, 4.379298967433075, 4.709809065], index=23)", "Atom('Mn', [2.3549045325, 2.3549045325, 2.3549045325], index=24)", "Atom('Mn', [7.0647135975, 7.0647135975, 7.0647135975], index=25)", "Atom('Mn', [7.0647135975, 2.3549045325, 2.3549045325], index=26)", "Atom('Mn', [2.3549045325, 7.0647135975, 7.0647135975], index=27)", "Atom('Mn', [2.3549045325, 7.0647135975, 2.3549045325], index=28)", "Atom('Mn', [7.0647135975, 2.3549045325, 7.0647135975], index=29)", "Atom('Mn', [7.0647135975, 7.0647135975, 2.3549045325], index=30)", "Atom('Mn', [2.3549045325, 2.3549045325, 7.0647135975], index=31)", "Atom('O', [0.9924319385481775, 1.1447967109016413, 3.1397547449822856], index=32)", "Atom('O', [8.427186191451822, 8.274821419098359, 6.279863385017714], index=33)", "Atom('O', [8.427186191451822, 3.565012354098359, 3.1397547449822856], index=34)", "Atom('O', [0.9924319385481775, 5.854605775901641, 6.279863385017714], index=35)", "Atom('O', [0.9924319385481775, 8.274821419098359, 1.5700543200177144], index=36)", "Atom('O', [8.427186191451822, 1.1447967109016413, 7.8495638099822855], index=37)", "Atom('O', [8.427186191451822, 5.854605775901641, 1.5700543200177144], index=38)", "Atom('O', [0.9924319385481775, 3.565012354098359, 7.8495638099822855], index=39)", "Atom('O', [3.1397547449822856, 0.9924319385481775, 1.1447967109016413], index=40)", "Atom('O', [6.279863385017714, 8.427186191451822, 8.274821419098359], index=41)", "Atom('O', [3.1397547449822856, 8.427186191451822, 3.565012354098359], index=42)", "Atom('O', [6.279863385017714, 0.9924319385481775, 5.854605775901641], index=43)", "Atom('O', [1.5700543200177144, 0.9924319385481775, 8.274821419098359], index=44)", "Atom('O', [7.8495638099822855, 8.427186191451822, 1.1447967109016413], index=45)", "Atom('O', [1.5700543200177144, 8.427186191451822, 5.854605775901641], index=46)", "Atom('O', [7.8495638099822855, 0.9924319385481775, 3.565012354098359], index=47)", "Atom('O', [1.1447967109016413, 3.1397547449822856, 0.9924319385481775], index=48)", "Atom('O', [8.274821419098359, 6.279863385017714, 8.427186191451822], index=49)", "Atom('O', [3.565012354098359, 3.1397547449822856, 8.427186191451822], index=50)", "Atom('O', [5.854605775901641, 6.279863385017714, 0.9924319385481775], index=51)", "Atom('O', [8.274821419098359, 1.5700543200177144, 0.9924319385481775], index=52)", "Atom('O', [1.1447967109016413, 7.8495638099822855, 8.427186191451822], index=53)", "Atom('O', [5.854605775901641, 1.5700543200177144, 8.427186191451822], index=54)", "Atom('O', [3.565012354098359, 7.8495638099822855, 0.9924319385481775], index=55)", "Atom('O', [5.702241003548177, 5.854605775901641, 7.8495638099822855], index=56)", "Atom('O', [3.7173771264518223, 3.565012354098359, 1.5700543200177144], index=57)", "Atom('O', [3.7173771264518223, 8.274821419098359, 7.8495638099822855], index=58)", "Atom('O', [5.702241003548177, 1.1447967109016413, 1.5700543200177144], index=59)", "Atom('O', [5.702241003548177, 3.565012354098359, 6.279863385017714], index=60)", "Atom('O', [3.7173771264518223, 5.854605775901641, 3.1397547449822856], index=61)", "Atom('O', [3.7173771264518223, 1.1447967109016413, 6.279863385017714], index=62)", "Atom('O', [5.702241003548177, 8.274821419098359, 3.1397547449822856], index=63)", "Atom('O', [7.8495638099822855, 5.702241003548177, 5.854605775901641], index=64)", "Atom('O', [1.5700543200177144, 3.7173771264518223, 3.565012354098359], index=65)", "Atom('O', [7.8495638099822855, 3.7173771264518223, 8.274821419098359], index=66)", "Atom('O', [1.5700543200177144, 5.702241003548177, 1.1447967109016413], index=67)", "Atom('O', [6.279863385017714, 5.702241003548177, 3.565012354098359], index=68)", "Atom('O', [3.1397547449822856, 3.7173771264518223, 5.854605775901641], index=69)", "Atom('O', [6.279863385017714, 3.7173771264518223, 1.1447967109016413], index=70)", "Atom('O', [3.1397547449822856, 5.702241003548177, 8.274821419098359], index=71)", "Atom('O', [5.854605775901641, 7.8495638099822855, 5.702241003548177], index=72)", "Atom('O', [3.565012354098359, 1.5700543200177144, 3.7173771264518223], index=73)", "Atom('O', [8.274821419098359, 7.8495638099822855, 3.7173771264518223], index=74)", "Atom('O', [1.1447967109016413, 1.5700543200177144, 5.702241003548177], index=75)", "Atom('O', [3.565012354098359, 6.279863385017714, 5.702241003548177], index=76)", "Atom('O', [5.854605775901641, 3.1397547449822856, 3.7173771264518223], index=77)", "Atom('O', [1.1447967109016413, 6.279863385017714, 3.7173771264518223], index=78)", "Atom('O', [8.274821419098359, 3.1397547449822856, 5.702241003548177], index=79)",]
config = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-091253/settings.toml"
end_date = "Mon Nov 11 19:59:39 2024"
duration = 298003.2211332321
