# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b13478f1-694b-42ee-9d0d-ccab1755cbb2/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 K2HfF6 / C2/c (15) / materials id 14128](https://mdr.nims.go.jp/datasets/46483464-15a5-4915-aa56-2f435b37890e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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/POSCAR-unitcell F K Hf   1.0     6.5713716299999998    0.0000000000000000    0.0313410100000000     0.0000000000000000   11.4968068500000005    0.0000000000000000     0.0461450000000000    0.0000000000000000    6.8509421499999998 F K Hf  24   8   4Direct   0.0284942700000000  0.0975280700000000  0.5459502199999999   0.9715057300000000  0.0975280700000000  0.9540497800000000   0.4715057300000000  0.4024719300000000  0.4540497800000000   0.5284942699999999  0.4024719300000000  0.0459502200000000   0.8117753100000000  0.1920268200000000  0.2724296100000000   0.1882246900000000  0.1920268200000000  0.2275703900000000   0.7112290500000000  0.0124757400000000  0.7241635300000000   0.2887709500000000  0.0124757400000000  0.7758364700000000   0.7887709500000000  0.4875242600000000  0.2758364700000000   0.2112290500000000  0.4875242600000000  0.2241635300000000   0.3117753100000000  0.3079731800000000  0.7724296100000000   0.6882246900000000  0.3079731800000000  0.7275703900000000   0.5284942699999999  0.5975280700000001  0.5459502199999999   0.4715057300000000  0.5975280700000001  0.9540497800000000   0.9715057300000000  0.9024719300000000  0.4540497800000000   0.0284942700000000  0.9024719300000000  0.0459502200000000   0.3117753100000000  0.6920268199999999  0.2724296100000000   0.6882246900000000  0.6920268199999999  0.2275703900000000   0.2112290500000000  0.5124757400000000  0.7241635300000000   0.7887709500000000  0.5124757400000000  0.7758364700000000   0.2887709500000000  0.9875242600000000  0.2758364700000000   0.7112290500000000  0.9875242600000000  0.2241635300000000   0.8117753100000000  0.8079731800000001  0.7724296100000000   0.1882246900000000  0.8079731800000001  0.7275703900000000   0.4822092800000000  0.1563418200000000  0.5022405599999999   0.5177907200000000  0.1563418200000000  0.9977594400000001   0.9822092800000000  0.3436581800000000  0.0022405600000000   0.0177907200000000  0.3436581800000000  0.4977594400000000   0.9822092800000000  0.6563418200000000  0.5022405599999999   0.0177907200000000  0.6563418200000000  0.9977594400000001   0.4822092800000000  0.8436581800000000  0.0022405600000000   0.5177907200000000  0.8436581800000000  0.4977594400000000   0.5000000000000000  0.4519559800000000  0.7500000000000000   0.0000000000000000  0.0480440200000000  0.2500000000000000   0.0000000000000000  0.9519559800000000  0.7500000000000000   0.5000000000000000  0.5480440200000001  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000