# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d199c78-8b84-4af5-ae62-af3c3aeaa513/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 RbLiCl2 / Cmcm (63) / materials id 28243](https://mdr.nims.go.jp/datasets/ed963940-8c18-4341-a346-416d6901f836)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Cl   1.0     4.1124038799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3478996799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1473434200000003 Rb Li Cl   4   4   8Direct   0.0000000000000000  0.6292885800000000  0.2500000000000000   0.5000000000000000  0.8707114200000000  0.7500000000000000   0.5000000000000000  0.1292885800000000  0.2500000000000000   0.0000000000000000  0.3707114200000000  0.7500000000000000   0.5000000000000000  0.6043273700000000  0.7500000000000000   0.0000000000000000  0.8956726300000000  0.2500000000000000   0.0000000000000000  0.1043273700000000  0.7500000000000000   0.5000000000000000  0.3956726300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8101551400000000  0.2500000000000000   0.0000000000000000  0.6898448600000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3101551400000000  0.2500000000000000   0.5000000000000000  0.1898448600000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     1     3 0.000 0.000 0.000