# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2efcedd6-ae6f-4b39-87b5-877317d7ee43/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 CuCl / Pa-3 (205) / materials id 23287](https://mdr.nims.go.jp/datasets/0c3186e7-d84f-474c-9580-da9c329289a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu   1.0     6.4056045399999997   -0.0000000000000000   -0.0000000000000000    -0.0000000000000000    6.4056045399999997   -0.0000000000000000     0.0000000000000000   -0.0000000000000000    6.4056045399999997 Cl Cu   8   8Direct   0.1578793400000000  0.3421206600000000  0.6578793400000000   0.3421206600000000  0.6578793400000000  0.1578793400000000   0.6578793400000000  0.1578793400000000  0.3421206600000000   0.8421206600000000  0.8421206600000000  0.8421206600000000   0.8421206600000000  0.6578793400000000  0.3421206600000000   0.6578793400000000  0.3421206600000000  0.8421206600000000   0.3421206600000000  0.8421206600000000  0.6578793400000000   0.1578793400000000  0.1578793400000000  0.1578793400000000   0.6196007299999999  0.8803992700000000  0.1196007300000000   0.8803992700000000  0.1196007300000000  0.6196007299999999   0.1196007300000000  0.6196007299999999  0.8803992700000000   0.3803992700000000  0.3803992700000000  0.3803992700000000   0.3803992700000000  0.1196007300000000  0.8803992700000000   0.1196007300000000  0.8803992700000000  0.3803992700000000   0.8803992700000000  0.3803992700000000  0.1196007300000000   0.6196007299999999  0.6196007299999999  0.6196007299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000