# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1c2c3912-545c-420d-8b9a-4e700482ad07/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 CsCdAuS2 / Cmme (67) / materials id 560558](https://mdr.nims.go.jp/datasets/67b944cb-9ac8-4110-a1a3-538ef547bfba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     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>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 = 356.636800     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 = 356.636800     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 Cd Au S   1.0     6.5307242700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8535001500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0383569100000001 Cs Cd Au S   4   4   4   8Direct   0.5000000000000000  0.2500000000000000  0.2330275900000000   0.0000000000000000  0.2500000000000000  0.7669724099999999   0.0000000000000000  0.7500000000000000  0.2330275900000000   0.5000000000000000  0.7500000000000000  0.7669724099999999   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3899885300000000  0.7136523699999999   0.5000000000000000  0.1100114700000000  0.7136523699999999   0.0000000000000000  0.3899885300000000  0.2863476300000000   0.0000000000000000  0.1100114700000000  0.2863476300000000   0.0000000000000000  0.8899885300000000  0.7136523699999999   0.0000000000000000  0.6100114700000000  0.7136523699999999   0.5000000000000000  0.8899885300000000  0.2863476300000000   0.5000000000000000  0.6100114700000000  0.2863476300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     3 0.000 0.000 0.000