# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7707fb8f-b90f-4698-8ac0-a5c0d92dc7d0/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 CsCdCl3 / P6_3/mmc (194) / materials id 619015](https://mdr.nims.go.jp/datasets/66567f99-42bb-4f05-8ec3-4e97aabea00b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Cs Cd Cl   1.0     7.3630012000000002    0.0000000000000000    0.0000000000000000    -3.6815006000000001    6.3765460799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4017595299999996 Cs Cd Cl   6   6  18Direct   0.3333333300000000  0.6666666700000000  0.9150543900000000   0.6666666700000000  0.3333333300000000  0.0849456100000000   0.6666666700000000  0.3333333300000000  0.4150543900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5849456100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.6613479700000000   0.3333333300000000  0.6666666700000000  0.3386520300000000   0.6666666700000000  0.3333333300000000  0.8386520300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1613479700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8342081500000000  0.6684163100000000  0.9181350000000000   0.8342081500000000  0.1657918500000000  0.9181350000000000   0.8342081500000000  0.6684163100000000  0.5818650000000001   0.1657918500000000  0.8342081500000000  0.4181350000000000   0.8342081500000000  0.1657918500000000  0.5818650000000001   0.9905426500000000  0.4952713300000000  0.7500000000000000   0.3315836900000000  0.1657918500000000  0.9181350000000000   0.5047286700000000  0.0094573500000000  0.7500000000000000   0.3315836900000000  0.1657918500000000  0.5818650000000001   0.6684163100000000  0.8342081500000000  0.0818650000000000   0.1657918500000000  0.3315836900000000  0.0818650000000000   0.1657918500000000  0.3315836900000000  0.4181350000000000   0.6684163100000000  0.8342081500000000  0.4181350000000000   0.5047286700000000  0.4952713300000000  0.7500000000000000   0.1657918500000000  0.8342081500000000  0.0818650000000000   0.4952713300000000  0.5047286700000000  0.2500000000000000   0.4952713300000000  0.9905426500000000  0.2500000000000000   0.0094573500000000  0.5047286700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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