# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ba9d3b5-e234-42f4-9239-a19d6be647fd/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 K3SeO4F / I4/mcm (140) / materials id 9405](https://mdr.nims.go.jp/datasets/b4fab0e8-172f-484e-b530-bc63d39c330c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  48</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 O F K Se   1.0     7.3478574999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3478574999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5288128000000007 O F K Se  16   4  12   4Direct   0.6289495600000000  0.1289495600000000  0.3358020500000000   0.1289495600000000  0.6289495600000000  0.1641979500000000   0.8710504400000000  0.3710504400000000  0.1641979500000000   0.3710504400000000  0.1289495600000000  0.1641979500000000   0.6289495600000000  0.8710504400000000  0.1641979500000000   0.1289495600000000  0.3710504400000000  0.3358020500000000   0.8710504400000000  0.6289495600000000  0.3358020500000000   0.3710504400000000  0.8710504400000000  0.3358020500000000   0.1289495600000000  0.6289495600000000  0.8358020500000000   0.6289495600000000  0.1289495600000000  0.6641979499999999   0.3710504400000000  0.8710504400000000  0.6641979499999999   0.8710504400000000  0.6289495600000000  0.6641979499999999   0.1289495600000000  0.3710504400000000  0.6641979499999999   0.6289495600000000  0.8710504400000000  0.8358020500000000   0.3710504400000000  0.1289495600000000  0.8358020500000000   0.8710504400000000  0.3710504400000000  0.8358020500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.1871506500000000  0.6871506500000000  0.5000000000000000   0.6871506500000000  0.8128493500000000  0.5000000000000000   0.3128493500000000  0.1871506500000000  0.5000000000000000   0.8128493500000000  0.3128493500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6871506500000000  0.1871506500000000  0.0000000000000000   0.1871506500000000  0.3128493500000000  0.0000000000000000   0.8128493500000000  0.6871506500000000  0.0000000000000000   0.3128493500000000  0.8128493500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-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