# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/046653f2-13a0-4c4c-a66a-88bace2f50e3/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 RbTl(SO4)2 / R32 (155) / materials id 556120](https://mdr.nims.go.jp/datasets/e10b4c52-be81-4ba9-934f-6ca9d7bee75a)

## 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>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  96</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 Tl S O   1.0     4.9117717699999996    0.0000000000000000    0.0000000000000000    -2.4558858799999999    4.2537191200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.1116530199999985 Rb Tl S O   3   3   6  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.2407481500000000   0.6666666700000000  0.3333333300000000  0.0925851800000000   0.6666666700000000  0.3333333300000000  0.5740814900000000   0.3333333300000000  0.6666666700000000  0.4259185100000000   0.3333333300000000  0.6666666700000000  0.9074148200000000   0.0000000000000000  0.0000000000000000  0.7592518500000001   0.0000000000000000  0.0000000000000000  0.2965722000000000   0.6666666700000000  0.3333333300000000  0.0367611400000000   0.3824457500000000  0.0425400500000000  0.1118874800000000   0.0065723700000000  0.2907932900000000  0.2214458600000000   0.7092067100000000  0.7157790800000000  0.2214458600000000   0.6600943000000000  0.6175542500000000  0.1118874800000000   0.9574599499999999  0.3399057000000000  0.1118874800000000   0.2842209200000000  0.9934276300000000  0.2214458600000000   0.6666666700000000  0.3333333300000000  0.6299055300000000   0.3333333300000000  0.6666666700000000  0.3700944700000000   0.0491124100000000  0.3758733800000000  0.4452208100000000   0.6732390400000000  0.6241266200000000  0.5547791900000000   0.3758733800000000  0.0491124100000000  0.5547791900000000   0.3267609600000000  0.9508875900000000  0.4452208100000000   0.6241266200000000  0.6732390400000000  0.4452208100000000   0.9508875900000000  0.3267609600000000  0.5547791900000000   0.3333333300000000  0.6666666700000000  0.9632388600000000   0.0000000000000000  0.0000000000000000  0.7034278000000000   0.7157790800000000  0.7092067100000000  0.7785541400000000   0.3399057000000000  0.9574599499999999  0.8881125200000000   0.0425400500000000  0.3824457500000000  0.8881125200000000   0.9934276300000000  0.2842209200000000  0.7785541400000000   0.2907932900000000  0.0065723700000000  0.7785541400000000   0.6175542500000000  0.6600943000000000  0.8881125200000000vasp-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     5     5     1 0.000 0.000 0.000