# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1345269e-563d-4bb2-9889-ddf4dee523b6/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 CsDyCdSe3 / Cmcm (63) / materials id 11122](https://mdr.nims.go.jp/datasets/6b4c1de5-42fb-4f2d-812c-532a48182d0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>  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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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 Se Cd Cs Dy   1.0     4.2161668199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8240184399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9501285199999998 Se Cd Cs Dy  12   4   4   4Direct   0.5000000000000000  0.4374478500000000  0.2500000000000000   0.0000000000000000  0.0625521500000000  0.7500000000000000   0.0000000000000000  0.3798773100000000  0.5442373800000000   0.0000000000000000  0.3798773100000000  0.9557626200000000   0.5000000000000000  0.1201226900000000  0.0442373800000000   0.5000000000000000  0.1201226900000000  0.4557626200000000   0.0000000000000000  0.9374478500000000  0.2500000000000000   0.5000000000000000  0.5625521499999999  0.7500000000000000   0.5000000000000000  0.8798773100000000  0.5442373800000000   0.5000000000000000  0.8798773100000000  0.9557626200000000   0.0000000000000000  0.6201226900000000  0.0442373800000000   0.0000000000000000  0.6201226900000000  0.4557626200000000   0.0000000000000000  0.4601998400000000  0.7500000000000000   0.5000000000000000  0.0398001600000000  0.2500000000000000   0.5000000000000000  0.9601998400000000  0.7500000000000000   0.0000000000000000  0.5398001600000000  0.2500000000000000   0.0000000000000000  0.2547473400000000  0.2500000000000000   0.5000000000000000  0.2452526600000000  0.7500000000000000   0.5000000000000000  0.7547473400000000  0.2500000000000000   0.0000000000000000  0.7452526600000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     5     1     2 0.000 0.000 0.000