# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/525a9f88-687d-4e30-8c81-d0038e2ab12a/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 ZnPb2F6 / P4_2/ncm (138) / materials id 20006](https://mdr.nims.go.jp/datasets/cd411e55-d352-4bc1-8f6a-73aa9275ad66)

## 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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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>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 Zn Pb   1.0     5.6402518800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6402518800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.9574401699999999 F Zn Pb  24   4   8Direct   0.0000000000000000  0.5000000000000000  0.5086284800000000   0.0000000000000000  0.5000000000000000  0.0086284800000000   0.5000000000000000  0.0000000000000000  0.4913715200000000   0.5000000000000000  0.0000000000000000  0.9913715200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7112016700000000   0.0000000000000000  0.5000000000000000  0.2112016700000000   0.5000000000000000  0.0000000000000000  0.2887983300000000   0.5000000000000000  0.0000000000000000  0.7887983300000000   0.3087921200000000  0.8087921200000000  0.1285595400000000   0.6912078800000000  0.8087921200000000  0.6285595400000000   0.3087921200000000  0.1912078800000000  0.6285595400000000   0.8087921200000000  0.6912078800000000  0.8714404600000000   0.1912078800000000  0.3087921200000000  0.8714404600000000   0.6912078800000000  0.1912078800000000  0.1285595400000000   0.8087921200000000  0.3087921200000000  0.3714404600000000   0.1912078800000000  0.6912078800000000  0.3714404600000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2597264000000000  0.7597264000000000  0.5939873900000000   0.7402736000000000  0.2402736000000000  0.5939873900000000   0.7597264000000000  0.2597264000000000  0.9060126100000000   0.2597264000000000  0.2402736000000000  0.0939873900000000   0.7402736000000000  0.7597264000000000  0.0939873900000000   0.2402736000000000  0.2597264000000000  0.4060126100000000   0.7597264000000000  0.7402736000000000  0.4060126100000000   0.2402736000000000  0.7402736000000000  0.9060126100000000vasp-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     1 0.000 0.000 0.000