# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1670bb45-f95e-4344-8096-17e5fe3368c5/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 Rb6Si10O23 / P-62m (189) / materials id 561189](https://mdr.nims.go.jp/datasets/01ce91fe-c11f-466f-b554-893b810f9a5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  20</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  46</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 Si O   1.0     9.5905222299999995    0.0000000000000000    0.0000000000000000    -4.7952611200000002    8.3056358899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2550448099999993 Rb Si O   6  10  23Direct   0.0000000000000000  0.2531524300000000  0.5000000000000000   0.2531524300000000  0.0000000000000000  0.5000000000000000   0.7631182900000000  0.7631182900000000  0.0000000000000000   0.0000000000000000  0.2368817100000000  0.0000000000000000   0.2368817100000000  0.0000000000000000  0.0000000000000000   0.7468475700000000  0.7468475700000000  0.5000000000000000   0.3933230200000000  0.3933230200000000  0.3021900000000000   0.6666666700000000  0.3333333300000000  0.1958981500000000   0.3333333300000000  0.6666666700000000  0.1958981500000000   0.6066769800000000  0.0000000000000000  0.3021900000000000   0.6666666700000000  0.3333333300000000  0.8041018500000000   0.6066769800000000  0.0000000000000000  0.6978100000000000   0.3933230200000000  0.3933230200000000  0.6978100000000000   0.0000000000000000  0.6066769800000000  0.3021900000000000   0.0000000000000000  0.6066769800000000  0.6978100000000000   0.3333333300000000  0.6666666700000000  0.8041018500000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.7554947800000000  0.0000000000000000  0.2210521900000000   0.2445052200000000  0.2445052200000000  0.7789478100000000   0.6203299700000000  0.0000000000000000  0.5000000000000000   0.4274461600000000  0.5772564900000000  0.7392558000000000   0.0000000000000000  0.7554947800000000  0.7789478100000000   0.5725538400000000  0.1498103400000000  0.7392558000000000   0.5725538400000000  0.1498103400000000  0.2607442000000000   0.5772564900000000  0.4274461600000000  0.2607442000000000   0.5772564900000000  0.4274461600000000  0.7392558000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.1498103400000000  0.5725538400000000  0.2607442000000000   0.8501896600000001  0.4227435100000000  0.2607442000000000   0.0000000000000000  0.7554947800000000  0.2210521900000000   0.0000000000000000  0.6203299700000000  0.5000000000000000   0.2445052200000000  0.2445052200000000  0.2210521900000000   0.1498103400000000  0.5725538400000000  0.7392558000000000   0.3796700300000000  0.3796700300000000  0.5000000000000000   0.4227435100000000  0.8501896600000001  0.7392558000000000   0.8501896600000001  0.4227435100000000  0.7392558000000000   0.7554947800000000  0.0000000000000000  0.7789478100000000   0.4227435100000000  0.8501896600000001  0.2607442000000000   0.4274461600000000  0.5772564900000000  0.2607442000000000vasp-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     2 0.000 0.000 0.000