# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ee64832-f3bf-44d7-951c-290879474c04/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 Cs2As3 / Fmmm (69) / materials id 15557](https://mdr.nims.go.jp/datasets/2d34bf7a-eae4-46e2-abea-828e99f37a7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</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 = 375.246300     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/POSCAR-unitcell As Cs   1.0     9.5403696399999998   -0.0000000000000000    0.0000000000000000    -0.0000000000000000   10.3763471599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5243575600000003 As Cs  24  16Direct   0.7837376600000000  0.5000000000000000  0.9232002200000000   0.2837376600000000  0.5000000000000000  0.5767997800000000   0.7162623400000000  0.5000000000000000  0.5767997800000000   0.2162623400000000  0.5000000000000000  0.9232002200000000   0.0000000000000000  0.5000000000000000  0.8454856700000000   0.5000000000000000  0.5000000000000000  0.6545143300000000   0.7837376600000000  0.0000000000000000  0.4232002200000000   0.2837376600000000  0.0000000000000000  0.0767997800000000   0.7162623400000000  0.0000000000000000  0.0767997800000000   0.2162623400000000  0.0000000000000000  0.4232002200000000   0.0000000000000000  0.0000000000000000  0.3454856700000000   0.5000000000000000  0.0000000000000000  0.1545143300000000   0.2837376600000000  0.5000000000000000  0.4232002200000000   0.7837376600000000  0.5000000000000000  0.0767997800000000   0.2162623400000000  0.5000000000000000  0.0767997800000000   0.7162623400000000  0.5000000000000000  0.4232002200000000   0.5000000000000000  0.5000000000000000  0.3454856700000000   0.0000000000000000  0.5000000000000000  0.1545143300000000   0.2837376600000000  0.0000000000000000  0.9232002200000000   0.7837376600000000  0.0000000000000000  0.5767997800000000   0.2162623400000000  0.0000000000000000  0.5767997800000000   0.7162623400000000  0.0000000000000000  0.9232002200000000   0.5000000000000000  0.0000000000000000  0.8454856700000000   0.0000000000000000  0.0000000000000000  0.6545143300000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.7315630600000000  0.0000000000000000   0.5000000000000000  0.2684369400000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.2315630600000000  0.5000000000000000   0.5000000000000000  0.7684369400000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.7315630600000000  0.5000000000000000   0.0000000000000000  0.2684369400000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.2315630600000000  0.0000000000000000   0.0000000000000000  0.7684369400000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     1 0.000 0.000 0.000