# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc2d6eb5-ab8e-4bd7-be65-183db820d20d/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 K4Al3Si3ClO12 / P-43n (218) / materials id 23149](https://mdr.nims.go.jp/datasets/35469006-3e3e-45a6-a3e7-c7a456e45b45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Al Si Cl K   1.0     9.3232219500000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3232219500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3232219500000006 O Al Si Cl K  24   6   6   2   8Direct   0.6536615400000000  0.9794224900000000  0.6446054500000000   0.6536615400000000  0.0205775100000000  0.3553945500000000   0.9794224900000000  0.6446054500000000  0.6536615400000000   0.0205775100000000  0.6446054500000000  0.3463384600000000   0.6446054500000000  0.6536615400000000  0.9794224900000000   0.3553945500000000  0.3463384600000000  0.9794224900000000   0.8463384600000000  0.8553945500000000  0.4794224900000000   0.8463384600000000  0.1446054500000000  0.5205775100000001   0.1536615400000000  0.8553945500000000  0.5205775100000001   0.1446054500000000  0.5205775100000001  0.8463384600000000   0.5205775100000001  0.1536615400000000  0.8553945500000000   0.5205775100000001  0.8463384600000000  0.1446054500000000   0.8553945500000000  0.4794224900000000  0.8463384600000000   0.4794224900000000  0.8463384600000000  0.8553945500000000   0.8553945500000000  0.5205775100000001  0.1536615400000000   0.1446054500000000  0.4794224900000000  0.1536615400000000   0.4794224900000000  0.1536615400000000  0.1446054500000000   0.3553945500000000  0.6536615400000000  0.0205775100000000   0.6446054500000000  0.3463384600000000  0.0205775100000000   0.9794224900000000  0.3553945500000000  0.3463384600000000   0.0205775100000000  0.3553945500000000  0.6536615400000000   0.3463384600000000  0.0205775100000000  0.6446054500000000   0.1536615400000000  0.1446054500000000  0.4794224900000000   0.3463384600000000  0.9794224900000000  0.3553945500000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3135686100000000  0.3135686100000000  0.6864313900000000   0.8135686100000000  0.8135686100000000  0.1864313900000000   0.6864313900000000  0.3135686100000000  0.3135686100000000   0.8135686100000000  0.1864313900000000  0.8135686100000000   0.3135686100000000  0.6864313900000000  0.3135686100000000   0.1864313900000000  0.1864313900000000  0.1864313900000000   0.6864313900000000  0.6864313900000000  0.6864313900000000   0.1864313900000000  0.8135686100000000  0.8135686100000000vasp-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     2     2     2 0.000 0.000 0.000