# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62503880-328c-4ba1-894c-175c97c301a7/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 CsCu2Br3 / Cmcm (63) / materials id 23017](https://mdr.nims.go.jp/datasets/e4a51f29-db4d-4e00-8281-655e9509a4ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 = 479.242400     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 = 479.242400     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 Cu Br Cs   1.0     9.5592907199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2804030599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5994135399999996 Cu Br Cs   8  12   4Direct   0.1354783400000000  0.0000000000000000  0.0000000000000000   0.8645216600000000  0.0000000000000000  0.5000000000000000   0.8645216600000000  0.0000000000000000  0.0000000000000000   0.1354783400000000  0.0000000000000000  0.5000000000000000   0.6354783399999999  0.5000000000000000  0.0000000000000000   0.3645216600000000  0.5000000000000000  0.5000000000000000   0.3645216600000000  0.5000000000000000  0.0000000000000000   0.6354783399999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3690625800000000  0.7500000000000000   0.5000000000000000  0.6309374200000000  0.2500000000000000   0.2789828600000000  0.1169020900000000  0.7500000000000000   0.7210171400000001  0.8830979100000000  0.2500000000000000   0.2789828600000000  0.8830979100000000  0.2500000000000000   0.7210171400000001  0.1169020900000000  0.7500000000000000   0.0000000000000000  0.8690625800000000  0.7500000000000000   0.0000000000000000  0.1309374200000000  0.2500000000000000   0.7789828599999999  0.6169020900000000  0.7500000000000000   0.2210171400000000  0.3830979100000000  0.2500000000000000   0.7789828599999999  0.3830979100000000  0.2500000000000000   0.2210171400000000  0.6169020900000000  0.7500000000000000   0.5000000000000000  0.8302644299999999  0.7500000000000000   0.5000000000000000  0.1697355700000000  0.2500000000000000   0.0000000000000000  0.3302644300000000  0.7500000000000000   0.0000000000000000  0.6697355700000001  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4 0.000 0.000 0.000