# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec2fc322-ec9c-4c8c-bc4a-5c0a45598c89/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 CsYZnSe3 / Cmcm (63) / materials id 574620](https://mdr.nims.go.jp/datasets/1f7f54d1-13d1-4b6d-9021-627847344928)

## 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <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>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 Cs Y Zn Se   1.0     4.1024405300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7865391200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8129390999999995 Cs Y Zn Se   4   4   4  12Direct   0.5000000000000000  0.7563618599999999  0.2500000000000000   0.0000000000000000  0.7436381400000001  0.7500000000000000   0.0000000000000000  0.2563618600000000  0.2500000000000000   0.5000000000000000  0.2436381400000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5374150200000001  0.2500000000000000   0.5000000000000000  0.9625849800000000  0.7500000000000000   0.5000000000000000  0.0374150200000000  0.2500000000000000   0.0000000000000000  0.4625849800000000  0.7500000000000000   0.0000000000000000  0.6183130299999999  0.0591779800000000   0.5000000000000000  0.5572547400000001  0.7500000000000000   0.0000000000000000  0.6183130299999999  0.4408220200000000   0.0000000000000000  0.9427452600000000  0.2500000000000000   0.5000000000000000  0.8816869700000000  0.9408220200000000   0.5000000000000000  0.8816869700000000  0.5591779800000001   0.5000000000000000  0.1183130300000000  0.0591779800000000   0.0000000000000000  0.0572547400000000  0.7500000000000000   0.5000000000000000  0.1183130300000000  0.4408220200000000   0.5000000000000000  0.4427452600000000  0.2500000000000000   0.0000000000000000  0.3816869700000000  0.9408220200000000   0.0000000000000000  0.3816869700000000  0.5591779800000001vasp-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