# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/acce3a3a-3a5b-4fc0-96d7-77d0abe1292e/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 CsZrCuSe3 / Cmcm (63) / materials id 7152](https://mdr.nims.go.jp/datasets/db7708e8-0de0-4119-99eb-4ac961dfc7ae)

## 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu Se Zr Cs   1.0     3.8788935900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8254587999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0998155500000006 Cu Se Zr Cs   4  12   4   4Direct   0.0000000000000000  0.4690239700000000  0.7500000000000000   0.5000000000000000  0.0309760300000000  0.2500000000000000   0.5000000000000000  0.9690239700000000  0.7500000000000000   0.0000000000000000  0.5309760299999999  0.2500000000000000   0.0000000000000000  0.3857460300000000  0.5522655599999999   0.5000000000000000  0.1142539700000000  0.4477344400000000   0.5000000000000000  0.4389205300000000  0.2500000000000000   0.0000000000000000  0.0610794700000000  0.7500000000000000   0.0000000000000000  0.3857460300000000  0.9477344400000000   0.5000000000000000  0.1142539700000000  0.0522655600000000   0.5000000000000000  0.8857460300000000  0.5522655599999999   0.0000000000000000  0.6142539700000000  0.4477344400000000   0.0000000000000000  0.9389205300000000  0.2500000000000000   0.5000000000000000  0.5610794700000000  0.7500000000000000   0.5000000000000000  0.8857460300000000  0.9477344400000000   0.0000000000000000  0.6142539700000000  0.0522655600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2539251000000000  0.2500000000000000   0.5000000000000000  0.2460749000000000  0.7500000000000000   0.5000000000000000  0.7539251000000000  0.2500000000000000   0.0000000000000000  0.7460749000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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