# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a127e8f2-6f6c-467b-92dc-e5ed5a979c44/download)
## Creator
[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)
## Rights
Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)
## Other metadata
[Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) / materials id 541732](https://mdr.nims.go.jp/datasets/ffc2fdae-4438-4a37-9d3d-5091658a9518)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 20Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 12Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 76F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Pb Al F 1.0 14.0767601700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.0767601700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.4505603300000001 Pb Al F 20 12 76Direct 0.0741835800000000 0.7766477400000000 0.4819153700000000 0.2766477400000000 0.4258164200000000 0.9819153700000000 0.7233522600000000 0.5741835800000000 0.9819153700000000 0.9258164200000000 0.2233522600000000 0.4819153700000000 0.7233522600000000 0.4258164200000000 0.4819153700000000 0.2766477400000000 0.5741835800000000 0.4819153700000000 0.0741835800000000 0.2233522600000000 0.9819153700000000 0.9258164200000000 0.7766477400000000 0.9819153700000000 0.0000000000000000 0.5000000000000000 0.8687461599999999 0.0000000000000000 0.5000000000000000 0.3687461600000000 0.5741835800000000 0.2766477400000000 0.9819153700000000 0.7766477400000000 0.9258164200000000 0.4819153700000000 0.2233522600000000 0.0741835800000000 0.4819153700000000 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0.8201555100000000 0.8843034200000000 0.9465498900000000 0.8201555100000000 0.1156965800000000 0.0534501100000000 0.8201555100000000 0.5534501100000000 0.3843034200000000 0.3201555100000000 0.4465498900000000 0.6156965800000000 0.3201555100000000 0.6164851800000000 0.1164851800000000 0.9926678100000000 0.6164851800000000 0.8835148200000000 0.4926678100000000 0.3835148200000000 0.1164851800000000 0.4926678100000000 0.3835148200000000 0.8835148200000000 0.9926678100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000