# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8747f79-ca89-4983-9973-74557a6ec353/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 CsAuI3 / I4/mmm (139) / materials id 28453](https://mdr.nims.go.jp/datasets/ba8fabc2-7b7b-4f40-850b-005ba0dc4aa8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 = 298.925900     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 I Cs Au   1.0     8.2195824399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2195824399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9407699899999997 I Cs Au  12   4   4Direct   0.2288500100000000  0.2288500100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7173024400000000   0.7711499900000001  0.7711499900000001  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7826975600000000   0.7711499900000001  0.2288500100000000  0.0000000000000000   0.2288500100000000  0.7711499900000001  0.0000000000000000   0.7288500099999999  0.7288500099999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2173024400000000   0.2711499900000000  0.2711499900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2826975600000000   0.2711499900000000  0.7288500099999999  0.5000000000000000   0.7288500099999999  0.2711499900000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     2 0.000 0.000 0.000