# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a064f7c-d885-4a3d-b457-2db41b73e26c/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 KrF2 / I4/mmm (139) / materials id 30009](https://mdr.nims.go.jp/datasets/4ff0692e-3268-4987-b502-2ea10f49105b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Kr</c><c>     83.80000000</c><c>      8.00000000</c><c>  PAW_PBE Kr 07Sep2000                  </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 F Kr   1.0     4.2370348900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2370348900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5196188800000003 F Kr   4   2Direct   0.5000000000000000  0.5000000000000000  0.2056975800000000   0.0000000000000000  0.0000000000000000  0.2943024200000000   0.0000000000000000  0.0000000000000000  0.7056975800000000   0.5000000000000000  0.5000000000000000  0.7943024200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     5     5     3 0.000 0.000 0.000