# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebe55eba-88ba-4e60-9e16-4631d5184232/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 Rb6Cl4O / R-3c (167) / materials id 29468](https://mdr.nims.go.jp/datasets/2474075a-f59e-41c7-8d7f-794320837744)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  36</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 = 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/POSCAR-unitcell O Cl Rb   1.0    12.6055410600000002    0.0000000000000000    0.0000000000000000    -6.3027705200000002   10.9167187800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8139612100000004 O Cl Rb   6  24  36Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.9558342500000000  0.2891675800000000  0.4166666700000000   0.3333333300000000  0.0441657500000000  0.4166666700000000   0.7108324200000000  0.6666666700000000  0.4166666700000000   0.0441657500000000  0.7108324200000000  0.5833333300000000   0.6666666700000000  0.9558342500000000  0.5833333300000000   0.2891675800000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6225009100000001  0.6225009100000001  0.7500000000000000   0.0000000000000000  0.3774990900000000  0.7500000000000000   0.3774990900000000  0.0000000000000000  0.7500000000000000   0.7108324200000000  0.0441657500000000  0.9166666700000000   0.3333333300000000  0.2891675800000000  0.9166666700000000   0.9558342500000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.2891675800000000  0.9558342500000000  0.0833333300000000   0.6666666700000000  0.7108324200000000  0.0833333300000000   0.0441657500000000  0.3333333300000000  0.0833333300000000   0.3774990900000000  0.3774990900000000  0.2500000000000000   0.0000000000000000  0.6225009100000001  0.2500000000000000   0.6225009100000001  0.0000000000000000  0.2500000000000000   0.3634398800000000  0.8534397000000000  0.5672152699999999   0.1465603000000000  0.5100001800000000  0.5672152699999999   0.4899998200000000  0.6365601200000000  0.5672152699999999   0.8433335200000001  0.8132269700000000  0.5994514000000000   0.9698934500000000  0.1566664800000000  0.5994514000000000   0.1867730300000000  0.0301065500000000  0.5994514000000000   0.8534397000000000  0.4899998200000000  0.4327847300000000   0.6365601200000000  0.1465603000000000  0.4327847300000000   0.5100001800000000  0.3634398800000000  0.4327847300000000   0.1566664800000000  0.1867730300000000  0.4005486000000000   0.0301065500000000  0.8433335200000001  0.4005486000000000   0.8132269700000000  0.9698934500000000  0.4005486000000000   0.0301065500000000  0.1867730300000000  0.9005486000000000   0.8132269700000000  0.8433335200000001  0.9005486000000000   0.1566664800000000  0.9698934500000000  0.9005486000000000   0.5100001800000000  0.1465603000000000  0.9327847300000001   0.6365601200000000  0.4899998200000000  0.9327847300000001   0.8534397000000000  0.3634398800000000  0.9327847300000001   0.5201063699999999  0.8233331500000001  0.7661180700000000   0.3032267900000000  0.4798936300000000  0.7661180700000000   0.1766668500000000  0.6967732099999999  0.7661180700000000   0.8233331500000001  0.5201063699999999  0.7338819300000000   0.6967732099999999  0.1766668500000000  0.7338819300000000   0.4798936300000000  0.3032267900000000  0.7338819300000000   0.6967732099999999  0.5201063699999999  0.2338819300000000   0.4798936300000000  0.1766668500000000  0.2338819300000000   0.8233331500000001  0.3032267900000000  0.2338819300000000   0.1766668500000000  0.4798936300000000  0.2661180700000000   0.3032267900000000  0.8233331500000001  0.2661180700000000   0.5201063699999999  0.6967732099999999  0.2661180700000000   0.1867730300000000  0.1566664800000000  0.0994514000000000   0.9698934500000000  0.8132269700000000  0.0994514000000000   0.8433335200000001  0.0301065500000000  0.0994514000000000   0.4899998200000000  0.8534397000000000  0.0672152700000000   0.3634398800000000  0.5100001800000000  0.0672152700000000   0.1465603000000000  0.6365601200000000  0.0672152700000000vasp-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     2     2     1 0.000 0.000 0.000