# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99b6c799-375f-41dd-a705-41f798535404/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 K6CdTe4 / P6_3mc (186) / materials id 17698](https://mdr.nims.go.jp/datasets/c0a21371-83de-4b8f-8e2d-5a763eeedd0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 K Cd Te   1.0    11.0174982000000004    0.0000000000000000    0.0000000000000000    -5.5087491000000002    9.5414333300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2923112099999994 K Cd Te  12   2   8Direct   0.0474891000000000  0.5237445500000000  0.0233797800000000   0.5237445500000000  0.4762554500000000  0.5233797800000000   0.5237445500000000  0.0474891000000000  0.5233797800000000   0.4762554500000000  0.9525109000000000  0.0233797800000000   0.4762554500000000  0.5237445500000000  0.0233797800000000   0.9525109000000000  0.4762554500000000  0.5233797800000000   0.1496680300000000  0.2993360600000000  0.7062035300000000   0.2993360600000000  0.1496680300000000  0.2062035300000000   0.8503319700000000  0.1496680300000000  0.2062035300000000   0.1496680300000000  0.8503319700000000  0.7062035300000000   0.7006639400000000  0.8503319700000000  0.7062035300000000   0.8503319700000000  0.7006639400000000  0.2062035300000000   0.3333333300000000  0.6666666700000000  0.4025069000000000   0.6666666700000000  0.3333333300000000  0.9025069000000000   0.1909668100000000  0.3819336100000000  0.2983971000000000   0.3819336100000000  0.1909668100000000  0.7983971000000000   0.8090331900000001  0.1909668100000000  0.7983971000000000   0.1909668100000000  0.8090331900000001  0.2983971000000000   0.6180663900000001  0.8090331900000001  0.2983971000000000   0.8090331900000001  0.6180663900000001  0.7983971000000000   0.3333333300000000  0.6666666700000000  0.7480318900000000   0.6666666700000000  0.3333333300000000  0.2480318900000000vasp-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     2     2 0.000 0.000 0.000