# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f592ebe2-c114-466e-b9c2-db7500dcbc3b/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 CsS / Immm (71) / materials id 29266](https://mdr.nims.go.jp/datasets/b3ae8b08-02a7-4bdc-8a19-5c1c7473775a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</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 = 336.295700     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 = 336.295700     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 S Cs   1.0     5.1224477000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2543274000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8045331200000003 S Cs   4   4Direct   0.0000000000000000  0.1449815500000000  0.0000000000000000   0.0000000000000000  0.8550184500000000  0.0000000000000000   0.5000000000000000  0.6449815500000000  0.5000000000000000   0.5000000000000000  0.3550184500000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7315947400000000   0.0000000000000000  0.5000000000000000  0.2684052600000000   0.5000000000000000  0.0000000000000000  0.2315947400000000   0.5000000000000000  0.0000000000000000  0.7684052600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     4     3     2 0.000 0.000 0.000