# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9af2b60-b287-4c34-a616-6c0c99deea9b/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 Cs2S / Pnma (62) / materials id 540703](https://mdr.nims.go.jp/datasets/bec54d2a-47cd-4ceb-a510-c2034d7e0d8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Cs S   1.0     8.5341138099999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2917655600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2918670199999998 Cs S   8   4Direct   0.4759534000000000  0.7500000000000000  0.1702931300000000   0.5240465999999999  0.2500000000000000  0.8297068700000000   0.9759534000000000  0.7500000000000000  0.3297068700000000   0.0240466000000000  0.2500000000000000  0.6702931300000000   0.3562326100000000  0.7500000000000000  0.5744539000000000   0.6437673900000001  0.2500000000000000  0.4255461000000000   0.8562326099999999  0.7500000000000000  0.9255461000000000   0.1437673900000000  0.2500000000000000  0.0744539000000000   0.2553812300000000  0.7500000000000000  0.8898362300000000   0.7446187700000000  0.2500000000000000  0.1101637700000000   0.7553812300000000  0.7500000000000000  0.6101637700000000   0.2446187700000000  0.2500000000000000  0.3898362300000000vasp-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     2     4     2 0.000 0.000 0.000