# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f689d78e-333c-456f-a3ab-1024c186d7ed/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 Rb2CuCl3 / Pnma (62) / materials id 640053](https://mdr.nims.go.jp/datasets/1ed8d364-866c-40bb-98e4-9a714521e846)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</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>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 = 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 Rb Cu Cl   1.0    12.4782202899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1444938000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8691975900000006 Rb Cu Cl   8   4  12Direct   0.8278394800000000  0.7500000000000000  0.0282635800000000   0.6721605200000000  0.2500000000000000  0.5282635800000000   0.3278394800000000  0.7500000000000000  0.4717364200000000   0.0126293700000000  0.2500000000000000  0.3266475800000000   0.4873706300000000  0.7500000000000000  0.8266475799999999   0.1721605200000000  0.2500000000000000  0.9717364200000000   0.9873706300000000  0.7500000000000000  0.6733524200000001   0.5126293700000000  0.2500000000000000  0.1733524200000000   0.7430974000000000  0.7500000000000000  0.3103293400000000   0.2569026000000000  0.2500000000000000  0.6896706600000000   0.2430974000000000  0.7500000000000000  0.1896706600000000   0.7569026000000000  0.2500000000000000  0.8103293400000000   0.4336672800000000  0.2500000000000000  0.6392478600000000   0.8586768800000000  0.7500000000000000  0.4490743300000000   0.1413231200000000  0.2500000000000000  0.5509256700000000   0.2714292000000000  0.2500000000000000  0.2749755800000000   0.9336672800000000  0.2500000000000000  0.8607521400000000   0.3586768800000000  0.7500000000000000  0.0509256700000000   0.5663327200000000  0.7500000000000000  0.3607521400000000   0.7714292000000000  0.2500000000000000  0.2250244200000000   0.2285708000000000  0.7500000000000000  0.7749755800000000   0.7285708000000000  0.7500000000000000  0.7250244200000000   0.6413231200000000  0.2500000000000000  0.9490743300000000   0.0663327200000000  0.7500000000000000  0.1392478600000000vasp-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     5     2 0.000 0.000 0.000