QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 10:31: 6 30 Oct 2024 32 1 1 1 1 32 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-094659/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 1.081000000000000e1 b_pbe_v1.4.uspp.F.UPF 9.595000000000001e1 Mo_ONCV_PBE-1.0.oncvpsp.upf 3.097376199800000e1 P.pbe-n-rrkjus_psl.1.0.0.UPF 1.346317386918978e0 4.324490015915436e0 0.000000000000000e0 9.995297418749850e0 7.017124789753392e0 0.000000000000000e0 7.017124789753392e0 1.346328728488261e0 0.000000000000000e0 4.324490015915436e0 9.995286077180566e0 0.000000000000000e0 1.884310167473894e0 3.786497221754491e0 7.591315517244293e0 3.786497225911889e0 1.884310171631291e0 2.963678509178047e0 7.555117574465705e0 9.457304628746304e0 2.963678509178047e0 -1.884310181079922e0 -3.786497235360519e0 7.591315517244293e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.670807402834414e0 5.670807402834414e0 0.000000000000000e0 3.786497221754491e0 -1.884310181079922e0 7.591315517244293e0 1.884310171631291e0 7.555117574465705e0 2.963678509178047e0 -3.786497235360519e0 1.884310167473894e0 7.591315517244293e0 9.457304628746304e0 3.786497225911889e0 2.963678509178047e0 5.670807398110099e0 5.670807398110099e0 5.277497013211170e0 -4.724315311564426e-9 -4.724315311564426e-9 5.277497013211170e0 1.134161480566883e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.134161480566883e1 0.000000000000000e0 -5.670807412283045e0 -5.670807412283045e0 1.055499402642234e1 PBE false false false mp 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.064687523996001e3 0.000000000000000e0 false false false false false false false false false

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