# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ab45bfb-d007-40a1-8f4c-d5876e2d042f/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 Rb3H(SO4)2 / C2/c (15) / materials id 23781](https://mdr.nims.go.jp/datasets/0d1297b0-da74-4312-99ad-8de4cadabfeb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</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 H O S Rb   1.0    15.2227522099999995    0.0000000000000000   -0.0692301000000000     0.0000000000000000    5.9437414600000000    0.0000000000000000    -2.2359646099999999    0.0000000000000000    9.8917891400000002 H O S Rb   4  32   8  12Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3737047800000000  0.5704124300000000  0.1026575100000000   0.1262952200000000  0.0704124300000000  0.3973424900000000   0.1262952200000000  0.9295875700000000  0.8973424900000000   0.3737047800000000  0.4295875700000000  0.6026575100000000   0.3473298900000000  0.7711336100000000  0.8867993199999999   0.1526701100000000  0.2711336100000000  0.6132006800000001   0.1526701100000000  0.7288663900000000  0.1132006800000000   0.3473298900000000  0.2288663900000000  0.3867993200000000   0.4869848700000000  0.1741814100000000  0.5552511800000000   0.0130151300000000  0.6741814100000000  0.9447488200000000   0.0130151300000000  0.3258185900000000  0.4447488200000000   0.4869848700000000  0.8258185900000000  0.0552511800000000   0.3466002400000000  0.0234240000000000  0.5949264500000000   0.1533997600000000  0.5234240000000000  0.9050735500000000   0.1533997600000000  0.4765760000000000  0.4050735500000000   0.3466002400000000  0.9765760000000000  0.0949264500000000   0.8737047800000000  0.0704124300000000  0.1026575100000000   0.6262952200000000  0.5704124300000000  0.3973424900000000   0.6262952200000000  0.4295875700000000  0.8973424900000000   0.8737047800000000  0.9295875700000000  0.6026575100000000   0.8473298900000000  0.2711336100000000  0.8867993199999999   0.6526701100000001  0.7711336100000000  0.6132006800000001   0.6526701100000001  0.2288663900000000  0.1132006800000000   0.8473298900000000  0.7288663900000000  0.3867993200000000   0.9869848700000000  0.6741814100000000  0.5552511800000000   0.5130151300000000  0.1741814100000000  0.9447488200000000   0.5130151300000000  0.8258185900000000  0.4447488200000000   0.9869848700000000  0.3258185900000000  0.0552511800000000   0.8466002400000000  0.5234240000000000  0.5949264500000000   0.6533997600000000  0.0234240000000000  0.9050735500000000   0.6533997600000000  0.9765760000000000  0.4050735500000000   0.8466002400000000  0.4765760000000000  0.0949264500000000   0.3841257300000000  0.7834322400000000  0.0344869700000000   0.1158742700000000  0.2834322400000000  0.4655130300000000   0.1158742700000000  0.7165677600000000  0.9655130300000000   0.3841257300000000  0.2165677600000000  0.5344869700000000   0.8841257300000001  0.2834322400000000  0.0344869700000000   0.6158742699999999  0.7834322400000000  0.4655130300000000   0.6158742699999999  0.2165677600000000  0.9655130300000000   0.8841257300000001  0.7165677600000000  0.5344869700000000   0.1894946100000000  0.7783868600000000  0.6524859500000000   0.3105053900000000  0.2783868600000000  0.8475140500000000   0.3105053900000000  0.7216131400000000  0.3475140500000000   0.1894946100000000  0.2216131400000000  0.1524859500000000   0.0000000000000000  0.7528065400000000  0.2500000000000000   0.0000000000000000  0.2471934600000000  0.7500000000000000   0.6894946100000000  0.2783868600000000  0.6524859500000000   0.8105053900000000  0.7783868600000000  0.8475140500000000   0.8105053900000000  0.2216131400000000  0.3475140500000000   0.6894946100000000  0.7216131400000000  0.1524859500000000   0.5000000000000000  0.2528065400000000  0.2500000000000000   0.5000000000000000  0.7471934600000000  0.7500000000000000vasp-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     1     3     2 0.000 0.000 0.000