# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b47620d-8ca7-4aea-9c8a-9ddf4b2f2ac9/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 RbAg2SbS4 / P3_221 (154) / materials id 17756](https://mdr.nims.go.jp/datasets/5ad9dc14-4ebf-47c8-a8cf-c67f5742eb07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Rb Ag Sb   1.0     6.5844397099999998    0.0000000000000000    0.0000000000000000    -3.2922198599999999    5.7022920700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5511998600000005 S Rb Ag Sb  12   3   6   3Direct   0.6645966800000001  0.9018180300000000  0.3385044600000000   0.2372213400000000  0.3354033200000000  0.6718378000000000   0.0981819700000000  0.7627786599999999  0.0051711300000000   0.9018180300000000  0.6645966800000001  0.6614955400000000   0.3354033200000000  0.2372213400000000  0.3281622000000000   0.7627786599999999  0.0981819700000000  0.9948288700000000   0.9760985900000000  0.4841685300000000  0.2180683100000000   0.4919300600000000  0.5158314700000000  0.1152650200000000   0.5158314700000000  0.4919300600000000  0.8847349799999999   0.4841685300000000  0.9760985900000000  0.7819316900000000   0.0239014100000000  0.5080699400000002  0.4485983600000000   0.5080699400000002  0.0239014100000000  0.5514016400000000   0.0000000000000000  0.4442509400000000  0.8333333300000000   0.5557490600000000  0.5557490600000000  0.5000000000000000   0.4442509400000000  0.0000000000000000  0.1666666700000000   0.9112304600000000  0.3202608900000000  0.5929464600000001   0.6797391100000000  0.5909695800000000  0.2596131200000000   0.4090304200000000  0.0887695400000000  0.9262797900000000   0.0887695400000000  0.4090304200000000  0.0737202100000000   0.5909695800000000  0.6797391100000000  0.7403868800000000   0.3202608900000000  0.9112304600000000  0.4070535400000000   0.7165402100000000  0.7165402100000000  0.0000000000000000   0.0000000000000000  0.2834597900000000  0.3333333300000000   0.2834597900000000  0.0000000000000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     3     1 0.000 0.000 0.000