# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1380332c-ef6b-4092-8ba7-1d1372476792/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 Rb3ClO / P6_3/mmc (194) / materials id 772199](https://mdr.nims.go.jp/datasets/d4405159-f20c-4361-b783-bde41dfa2e28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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 Cl O   1.0     7.5618114600000004    0.0000000000000000    0.0000000000000000    -3.7809057300000002    6.5487208299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.0325561800000003 Rb Cl O  18   6   6Direct   0.1695911300000000  0.8304088700000000  0.9220703000000000   0.1695911300000000  0.8304088700000000  0.5779297000000000   0.0254552900000000  0.5127276400000000  0.7500000000000000   0.1695911300000000  0.3391822500000000  0.5779297000000000   0.1695911300000000  0.3391822500000000  0.9220703000000000   0.4872723600000000  0.9745447100000000  0.7500000000000000   0.4872723600000000  0.5127276400000000  0.7500000000000000   0.3391822500000000  0.1695911300000000  0.0779297000000000   0.3391822500000000  0.1695911300000000  0.4220703000000000   0.6608177500000000  0.8304088700000000  0.9220703000000000   0.6608177500000000  0.8304088700000000  0.5779297000000000   0.5127276400000000  0.4872723600000000  0.2500000000000000   0.5127276400000000  0.0254552900000000  0.2500000000000000   0.8304088700000000  0.6608177500000000  0.0779297000000000   0.8304088700000000  0.6608177500000000  0.4220703000000000   0.9745447100000000  0.4872723600000000  0.2500000000000000   0.8304088700000000  0.1695911300000000  0.0779297000000000   0.8304088700000000  0.1695911300000000  0.4220703000000000   0.3333333300000000  0.6666666700000000  0.0603558600000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4396441400000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5603558600000000   0.6666666700000000  0.3333333300000000  0.9396441400000000   0.3333333300000000  0.6666666700000000  0.8362777200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6637222800000000   0.6666666700000000  0.3333333300000000  0.3362777200000000   0.6666666700000000  0.3333333300000000  0.1637222800000000vasp-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     1 0.000 0.000 0.000