# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dfd45dc9-70b3-4efe-9f8d-198c6432a6b1/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 CsH3O2 / Amm2 (38) / materials id 626417](https://mdr.nims.go.jp/datasets/9fcbe03c-13a9-448d-9df9-c6f1fe8f5e25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     3 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>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Cs H O   1.0     4.2552460900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3699193300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8555205700000004 Cs H O   2   6   4Direct   0.0000000000000000  0.5000000000000000  0.4854540300000000   0.0000000000000000  0.0000000000000000  0.9854540300000000   0.5000000000000000  0.5000000000000000  0.0532597600000000   0.5000000000000000  0.7995083500000000  0.2622654900000000   0.5000000000000000  0.2004916500000000  0.2622654900000000   0.5000000000000000  0.0000000000000000  0.5532597600000000   0.5000000000000000  0.2995083500000000  0.7622654900000000   0.5000000000000000  0.7004916500000000  0.7622654900000000   0.5000000000000000  0.5000000000000000  0.1803042100000000   0.5000000000000000  0.0000000000000000  0.3374798300000000   0.5000000000000000  0.0000000000000000  0.6803042100000001   0.5000000000000000  0.5000000000000000  0.8374798300000000vasp-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     5     5     2 0.000 0.000 0.000