# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/faa9fd0e-453f-4023-8c45-e69474e1164a/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 RbNaSi2O5 / P2_1/c (14) / materials id 557656](https://mdr.nims.go.jp/datasets/15283c36-3dd4-4301-bcb9-95f2e8c2cd8b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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/POSCAR-unitcell Rb Na Si O   1.0     4.8908483499999997    0.0000000000000000    0.0014595600000000     0.0000000000000000   13.6180109799999993    0.0000000000000000    -0.1342973800000000    0.0000000000000000    7.8165373100000002 Rb Na Si O   4   4   8  20Direct   0.7214005500000000  0.1963372800000000  0.7835841200000000   0.7214005500000000  0.3036627200000000  0.2835841200000000   0.2785994500000000  0.6963372800000001  0.7164158800000000   0.2785994500000000  0.8036627199999999  0.2164158800000000   0.7702513400000000  0.9083117900000000  0.9613181300000000   0.7702513400000000  0.5916882100000000  0.4613181300000000   0.2297486600000000  0.0916882100000000  0.0386818700000000   0.2297486600000000  0.4083117900000000  0.5386818700000000   0.7014631600000000  0.4548062400000000  0.7885804500000000   0.2061988800000000  0.3686384500000000  0.9791294400000000   0.7938011200000000  0.8686384500000000  0.5208705600000000   0.2985368400000000  0.9548062400000000  0.7114195500000000   0.7938011200000000  0.6313615500000000  0.0208705600000000   0.2985368400000000  0.5451937600000001  0.2114195500000000   0.7014631600000000  0.0451937600000000  0.2885804500000000   0.2061988800000000  0.1313615500000000  0.4791294400000000   0.3781299600000000  0.0705372600000000  0.3319138300000000   0.2418802000000000  0.9341363100000000  0.9074692500000000   0.3781299600000000  0.4294627400000000  0.8319138300000000   0.1192798900000000  0.8877247300000000  0.5738925600000000   0.7581198000000000  0.4341363100000000  0.5925307500000000   0.6218700400000000  0.9294627400000000  0.6680861700000000   0.2525328000000000  0.4274900000000000  0.1645237700000000   0.2525328000000000  0.0725100000000000  0.6645237700000000   0.2736656600000000  0.2558837900000000  0.9978137200000000   0.8807201099999999  0.1122752700000000  0.4261074400000000   0.7474672000000000  0.9274900000000000  0.3354762300000000   0.6218700400000000  0.5705372600000000  0.1680861700000000   0.7474672000000000  0.5725100000000001  0.8354762300000000   0.8807201099999999  0.3877247300000000  0.9261074400000000   0.7263343400000000  0.7441162100000001  0.0021862800000000   0.2418802000000000  0.5658636900000000  0.4074692500000000   0.2736656600000000  0.2441162100000000  0.4978137200000000   0.7581198000000000  0.0658636900000000  0.0925307500000000   0.1192798900000000  0.6122752700000000  0.0738925600000000   0.7263343400000000  0.7558837899999999  0.5021862800000000vasp-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     4     1     3 0.000 0.000 0.000