# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5507ed5-c6b2-42b9-8fb4-356355d67dcb/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 BaPb2IF5 / P4/nmm (129) / materials id 554245](https://mdr.nims.go.jp/datasets/20441ba1-5d90-42e0-8aa4-c0cfe3b79764)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Pb I F   1.0     5.9916295799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9916295799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8820809799999996 Ba Pb I F   2   4   2  10Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6884452800000000   0.0000000000000000  0.5000000000000000  0.7316053600000000   0.5000000000000000  0.0000000000000000  0.2683946400000000   0.0000000000000000  0.5000000000000000  0.3115547200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0355898200000000   0.7644069099999999  0.2644069100000000  0.1813411100000000   0.2644069100000000  0.2355930900000000  0.8186588900000000   0.7644069099999999  0.7355930900000001  0.1813411100000000   0.7355930900000001  0.7644069099999999  0.8186588900000000   0.2355930900000000  0.2644069100000000  0.1813411100000000   0.0000000000000000  0.5000000000000000  0.9644101800000000   0.7355930900000001  0.2355930900000000  0.8186588900000000   0.2644069100000000  0.7644069099999999  0.8186588900000000   0.2355930900000000  0.7355930900000001  0.1813411100000000vasp-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     3     3     2 0.000 0.000 0.000