# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30c4e37e-33ba-4d13-8040-1f32f622b13f/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(SeO4)2 / C2/c (15) / materials id 23897](https://mdr.nims.go.jp/datasets/bb97708f-fa34-431f-a9c3-f1b5111da17c)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se Rb   1.0    15.5684447800000001    0.0000000000000000   -0.0518267100000000     0.0000000000000000    6.1520480299999996    0.0000000000000000    -2.3796407799999999    0.0000000000000000   10.2054824400000008 H O Se Rb   4  32   8  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1272754000000000  0.4510071000000000  0.8872313900000000   0.3727246000000000  0.9510071000000000  0.6127686100000000   0.3727246000000000  0.0489929000000000  0.1127686100000000   0.1272754000000000  0.5489929000000000  0.3872313900000000   0.1555769900000000  0.2402438400000000  0.1248458000000000   0.3444230100000000  0.7402438400000000  0.3751542000000000   0.3444230100000000  0.2597561600000000  0.8751542000000000   0.1555769900000000  0.7597561600000000  0.6248458000000000   0.1582063900000000  0.9898317000000000  0.4013104300000000   0.3417936100000000  0.4898317000000000  0.0986895700000000   0.3417936100000000  0.5101683000000000  0.5986895700000000   0.1582063900000000  0.0101683000000000  0.9013104300000000   0.0054883200000000  0.8304669800000000  0.4420264300000000   0.4945116800000000  0.3304669800000000  0.0579735700000000   0.4945116800000000  0.6695330200000000  0.5579735699999999   0.0054883200000000  0.1695330200000000  0.9420264300000000   0.6272754000000000  0.9510071000000000  0.8872313900000000   0.8727246000000000  0.4510071000000000  0.6127686100000000   0.8727246000000000  0.5489929000000000  0.1127686100000000   0.6272754000000000  0.0489929000000000  0.3872313900000000   0.6555769900000000  0.7402438400000000  0.1248458000000000   0.8444230100000000  0.2402438400000000  0.3751542000000000   0.8444230100000000  0.7597561600000000  0.8751542000000000   0.6555769900000000  0.2597561600000000  0.6248458000000000   0.6582063899999999  0.4898317000000000  0.4013104300000000   0.8417936100000000  0.9898317000000000  0.0986895700000000   0.8417936100000000  0.0101683000000000  0.5986895700000000   0.6582063899999999  0.5101683000000000  0.9013104300000000   0.5054883200000000  0.3304669800000000  0.4420264300000000   0.9945116800000000  0.8304669800000000  0.0579735700000000   0.9945116800000000  0.1695330200000000  0.5579735699999999   0.5054883200000000  0.6695330200000000  0.9420264300000000   0.1169567900000000  0.2220689600000000  0.9641011700000000   0.3830432100000000  0.7220689600000000  0.5358988300000000   0.3830432100000000  0.2779310400000000  0.0358988300000000   0.1169567900000000  0.7779310400000000  0.4641011700000000   0.6169567899999999  0.7220689600000000  0.9641011700000000   0.8830432100000000  0.2220689600000000  0.5358988300000000   0.8830432100000000  0.7779310400000000  0.0358988300000000   0.6169567899999999  0.2779310400000000  0.4641011700000000   0.1910864700000000  0.7269614600000001  0.1518128500000000   0.3089135300000000  0.2269614600000000  0.3481871500000000   0.3089135300000000  0.7730385399999999  0.8481871500000000   0.1910864700000000  0.2730385400000000  0.6518128500000000   0.0000000000000000  0.7564036300000000  0.7500000000000000   0.0000000000000000  0.2435963700000000  0.2500000000000000   0.6910864700000000  0.2269614600000000  0.1518128500000000   0.8089135300000000  0.7269614600000001  0.3481871500000000   0.8089135300000000  0.2730385400000000  0.8481871500000000   0.6910864700000000  0.7730385399999999  0.6518128500000000   0.5000000000000000  0.2564036300000000  0.7500000000000000   0.5000000000000000  0.7435963700000000  0.2500000000000000vasp-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