# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80077d69-79e6-458f-946c-d295d7670637/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 ZnCl2 / Pna2_1 (33) / materials id 22889](https://mdr.nims.go.jp/datasets/1df2b93b-d9fc-4a82-b930-726842cc29b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 = 359.739900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Zn   1.0     6.3777417099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7847563800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1018693600000002 Cl Zn   8   4Direct   0.0861546500000000  0.8653947000000000  0.9951119600000000   0.9138453500000000  0.1346053000000000  0.4951119600000000   0.4138453500000000  0.3653947000000000  0.4951119600000000   0.5861546500000000  0.6346053000000000  0.9951119600000000   0.5683944300000000  0.1201815600000000  0.0028318800000000   0.4316055700000000  0.8798184400000000  0.5028318800000000   0.9316055700000000  0.6201815600000000  0.5028318800000000   0.0683944300000000  0.3798184400000000  0.0028318800000000   0.0775925600000000  0.3749739800000000  0.3749561700000000   0.9224074400000000  0.6250260200000000  0.8749561700000000   0.4224074400000000  0.8749739800000000  0.8749561700000000   0.5775925600000000  0.1250260200000000  0.3749561700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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