# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13e5cfd4-60a9-4e67-ab69-9fb98af2bbb5/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 RbNbAsClO5 / P4/nmm (129) / materials id 556645](https://mdr.nims.go.jp/datasets/aeb010f1-4067-4a84-ac1c-6b665358b047)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Rb Nb As Cl O   1.0     6.7035361599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7035361599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7574564600000002 Rb Nb As Cl O   2   2   2   2  10Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.8988378800000000   0.0000000000000000  0.5000000000000000  0.1011621200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.4425505600000000   0.5000000000000000  0.0000000000000000  0.5574494400000001   0.0000000000000000  0.8029764400000000  0.1363629100000000   0.5000000000000000  0.6970235600000000  0.8636370900000000   0.0000000000000000  0.1970235600000000  0.1363629100000000   0.6970235600000000  0.5000000000000000  0.1363629100000000   0.1970235600000000  0.0000000000000000  0.8636370900000000   0.8029764400000000  0.0000000000000000  0.8636370900000000   0.5000000000000000  0.3029764400000000  0.8636370900000000   0.3029764400000000  0.5000000000000000  0.1363629100000000   0.0000000000000000  0.5000000000000000  0.8766082600000000   0.5000000000000000  0.0000000000000000  0.1233917400000000vasp-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     3     3     3 0.000 0.000 0.000