# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87fc9e9e-9f64-42ce-9a98-d2bf74192611/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 CsErZnSe3 / Cmcm (63) / materials id 7155](https://mdr.nims.go.jp/datasets/3c8e1894-ce3e-491a-912a-1bb0949a3ab5)

## 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>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 = 359.739900     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 Zn Se Cs Er   1.0     4.0753107999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8011888400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7238027099999993 Zn Se Cs Er   4  12   4   4Direct   0.0000000000000000  0.0374909600000000  0.2500000000000000   0.5000000000000000  0.4625090400000000  0.7500000000000000   0.5000000000000000  0.5374909600000000  0.2500000000000000   0.0000000000000000  0.9625090400000000  0.7500000000000000   0.0000000000000000  0.4428366700000000  0.2500000000000000   0.5000000000000000  0.0571633300000000  0.7500000000000000   0.5000000000000000  0.3824457300000000  0.9427646300000000   0.0000000000000000  0.1175542700000000  0.0572353700000000   0.0000000000000000  0.1175542700000000  0.4427646300000000   0.5000000000000000  0.3824457300000000  0.5572353700000000   0.5000000000000000  0.9428366700000000  0.2500000000000000   0.0000000000000000  0.5571633300000001  0.7500000000000000   0.0000000000000000  0.8824457300000000  0.9427646300000000   0.5000000000000000  0.6175542700000001  0.0572353700000000   0.5000000000000000  0.6175542700000001  0.4427646300000000   0.0000000000000000  0.8824457300000000  0.5572353700000000   0.5000000000000000  0.2561113300000000  0.2500000000000000   0.0000000000000000  0.2438886700000000  0.7500000000000000   0.0000000000000000  0.7561113300000000  0.2500000000000000   0.5000000000000000  0.7438886700000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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