# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/232b725b-d34b-48c0-9e0d-5dd7999aa135/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 CsAuF4 / Immm (71) / materials id 572767](https://mdr.nims.go.jp/datasets/0007b78a-ea09-445b-8ace-ab0aaff8427f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  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>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Au F   1.0     5.4303817900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6719598099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4777487600000008 Cs Au F   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.7167650999999999   0.0000000000000000  0.5000000000000000  0.7832349000000001   0.0000000000000000  0.5000000000000000  0.2167651000000000   0.5000000000000000  0.0000000000000000  0.2832349000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2103082100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8446800500000000   0.5000000000000000  0.2997059000000000  0.8876652700000001   0.0000000000000000  0.7997059000000000  0.6123347299999999   0.0000000000000000  0.2896917900000000  0.0000000000000000   0.5000000000000000  0.7002941000000000  0.8876652700000001   0.5000000000000000  0.5000000000000000  0.6553199500000000   0.0000000000000000  0.2002941000000000  0.6123347299999999   0.0000000000000000  0.7103082100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3446800500000000   0.0000000000000000  0.7997059000000000  0.3876652700000000   0.5000000000000000  0.2997059000000000  0.1123347300000000   0.5000000000000000  0.7896917900000000  0.5000000000000000   0.0000000000000000  0.2002941000000000  0.3876652700000000   0.0000000000000000  0.0000000000000000  0.1553199500000000   0.5000000000000000  0.7002941000000000  0.1123347300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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