# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ea4f034-daca-4585-9e29-8538008eb95e/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 K2ZnP2O7 / P4_2/mnm (136) / materials id 16695](https://mdr.nims.go.jp/datasets/7726af74-11de-4165-9b0f-30798b275139)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 P K Zn   1.0     7.8869178800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8869178800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3927292700000002 O P K Zn  28   8   8   4Direct   0.5788855500000001  0.8037447100000000  0.3404006200000000   0.4211144500000000  0.1962552900000000  0.3404006200000000   0.8037447100000000  0.5788855500000001  0.6595993800000000   0.3037447100000000  0.9211144500000000  0.8404006200000000   0.6962552900000001  0.0788855500000000  0.8404006200000000   0.9211144500000000  0.3037447100000000  0.1595993800000000   0.0788855500000000  0.6962552900000001  0.1595993800000000   0.1962552900000000  0.4211144500000000  0.6595993800000000   0.4211144500000000  0.1962552900000000  0.6595993800000000   0.5788855500000001  0.8037447100000000  0.6595993800000000   0.1962552900000000  0.4211144500000000  0.3404006200000000   0.6962552900000001  0.0788855500000000  0.1595993800000000   0.3037447100000000  0.9211144500000000  0.1595993800000000   0.0788855500000000  0.6962552900000001  0.8404006200000000   0.9211144500000000  0.3037447100000000  0.8404006200000000   0.8037447100000000  0.5788855500000001  0.3404006200000000   0.3641919500000000  0.3641919500000000  0.8503478400000000   0.6358080500000001  0.6358080500000001  0.8503478400000000   0.3641919500000000  0.3641919500000000  0.1496521600000000   0.8641919499999999  0.1358080500000000  0.3503478400000000   0.5000000000000000  0.5000000000000000  0.3326319000000000   0.0000000000000000  0.0000000000000000  0.8326319000000000   0.0000000000000000  0.0000000000000000  0.1673681000000000   0.5000000000000000  0.5000000000000000  0.6673681000000000   0.6358080500000001  0.6358080500000001  0.1496521600000000   0.8641919499999999  0.1358080500000000  0.6496521600000000   0.1358080500000000  0.8641919499999999  0.6496521600000000   0.1358080500000000  0.8641919499999999  0.3503478400000000   0.3629620000000000  0.3629620000000000  0.7185263900000001   0.6370380000000000  0.6370380000000000  0.7185263900000001   0.3629620000000000  0.3629620000000000  0.2814736100000000   0.8629620000000000  0.1370380000000000  0.2185263900000000   0.1370380000000000  0.8629620000000000  0.2185263900000000   0.1370380000000000  0.8629620000000000  0.7814736100000000   0.8629620000000000  0.1370380000000000  0.7814736100000000   0.6370380000000000  0.6370380000000000  0.2814736100000000   0.8162980300000000  0.8162980300000000  0.0000000000000000   0.1837019700000000  0.1837019700000000  0.0000000000000000   0.3162980300000000  0.6837019700000000  0.5000000000000000   0.6837019700000000  0.3162980300000000  0.5000000000000000   0.6505310399999999  0.3494689600000000  0.0000000000000000   0.1505310400000000  0.1505310400000000  0.5000000000000000   0.8494689600000001  0.8494689600000001  0.5000000000000000   0.3494689600000000  0.6505310399999999  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