# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b62b2eb0-cb77-4486-8bb7-1621eca39557/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 Cs2Zr(SiO3)3 / P6_3/m (176) / materials id 6694](https://mdr.nims.go.jp/datasets/3b8643f7-ce99-4f1e-8f64-4ce269a844b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</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 = 520.000000     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 = 520.000000     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 O Si Zr Cs   1.0     7.2081971800000000    0.0000000200000000    0.0000000000000000    -3.6040986199999998    6.2424818699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3251592199999997 O Si Zr Cs  18   6   2   4Direct   0.7948106100000000  0.7425768699999999  0.6170397900000000   0.7425768699999999  0.9477662500000000  0.1170397900000000   0.0522337500000000  0.7948106100000000  0.1170397900000000   0.9477662500000000  0.2051893900000000  0.6170397900000000   0.2574231300000000  0.0522337500000000  0.6170397900000000   0.2051893900000000  0.2574231300000000  0.1170397900000000   0.2051893900000000  0.2574231300000000  0.3829602100000000   0.2574231300000000  0.0522337500000000  0.8829602100000000   0.9477662500000000  0.2051893900000000  0.8829602100000000   0.0522337500000000  0.7948106100000000  0.3829602100000000   0.7425768699999999  0.9477662500000000  0.3829602100000000   0.7948106100000000  0.7425768699999999  0.8829602100000000   0.9074757800000000  0.4945478300000000  0.7500000000000000   0.4945478300000000  0.5870720400000000  0.2500000000000000   0.4129279600000000  0.9074757800000000  0.2500000000000000   0.5870720400000000  0.0925242200000000  0.7500000000000000   0.5054521700000000  0.4129279600000000  0.7500000000000000   0.0925242200000000  0.5054521700000000  0.2500000000000000   0.2403252600000000  0.3879549300000000  0.2500000000000000   0.3879549300000000  0.1476296700000000  0.7500000000000000   0.8523703300000001  0.2403252600000000  0.7500000000000000   0.1476296700000000  0.7596747400000000  0.2500000000000000   0.6120450700000000  0.8523703300000001  0.2500000000000000   0.7596747400000000  0.6120450700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5617844599999999   0.6666666700000000  0.3333333300000000  0.0617844600000000   0.6666666700000000  0.3333333300000000  0.4382155400000000   0.3333333300000000  0.6666666700000000  0.9382155400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     2 0.000 0.000 0.000