# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9922a6e3-ed67-44c7-bc96-376f58ceb10f/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 KCdCl3 / Pnma (62) / materials id 23442](https://mdr.nims.go.jp/datasets/9ba5236f-20a4-444c-b1ba-18fe5383fd91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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/POSCAR-unitcell Cl K Cd   1.0     8.7581848400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9790499100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5584081899999997 Cl K Cd  12   4   4Direct   0.4773027900000000  0.7500000000000000  0.6024590400000001   0.5226972100000000  0.2500000000000000  0.3975409600000000   0.9773027900000000  0.7500000000000000  0.8975409599999999   0.0226972100000000  0.2500000000000000  0.1024590400000000   0.1640742900000000  0.2500000000000000  0.5081679800000001   0.8359257099999999  0.7500000000000000  0.4918320200000000   0.6640742900000001  0.2500000000000000  0.9918320200000000   0.3359257100000000  0.7500000000000000  0.0081679800000000   0.2908063000000000  0.2500000000000000  0.7876102800000000   0.7091936999999999  0.7500000000000000  0.2123897200000000   0.7908063000000000  0.2500000000000000  0.7123897200000000   0.2091937000000000  0.7500000000000000  0.2876102800000000   0.9289284500000000  0.2500000000000000  0.3234308000000000   0.0710715500000000  0.7500000000000000  0.6765692000000000   0.4289284500000000  0.2500000000000000  0.1765692000000000   0.5710715500000000  0.7500000000000000  0.8234308000000000   0.3299221200000000  0.7500000000000000  0.4440361800000000   0.6700778800000000  0.2500000000000000  0.5559638200000000   0.8299221200000000  0.7500000000000000  0.0559638200000000   0.1700778800000000  0.2500000000000000  0.9440361800000000vasp-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     2     5     1 0.000 0.000 0.000