# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74deb9a2-bbac-4f96-b0e2-d0f1114748a5/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 RbNiCl3 / P6_3/mmc (194) / materials id 23486](https://mdr.nims.go.jp/datasets/b6cb3fea-9c92-43f5-99a3-6739b248ad58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 478.381800     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/POSCAR-unitcell Cl Ni Rb   1.0     6.8147122900000001    0.0000000000000000    0.0000000000000000    -3.4073561400000001    5.9017139600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6247113799999999 Cl Ni Rb   6   2   2Direct   0.8410169900000000  0.6820339799999999  0.7500000000000000   0.1589830100000000  0.8410169900000000  0.2500000000000000   0.6820339799999999  0.8410169900000000  0.2500000000000000   0.3179660200000000  0.1589830100000000  0.7500000000000000   0.1589830100000000  0.3179660200000000  0.2500000000000000   0.8410169900000000  0.1589830100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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