# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c093ad33-cb84-4ca8-8056-01063dbcb269/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 Rb2TaAgS4 / Fddd (70) / materials id 15217](https://mdr.nims.go.jp/datasets/1e0a9b62-374b-4600-a970-529432d70b0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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/POSCAR-unitcell S Rb Ag Ta   1.0     5.8595047700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5337253099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.4045383200000003 S Rb Ag Ta  32  16   8   8Direct   0.7182792400000000  0.3997420900000000  0.5566765300000001   0.7182792400000000  0.6002579100000001  0.4433234700000000   0.2817207600000000  0.3997420900000000  0.4433234700000000   0.2817207600000000  0.6002579100000001  0.5566765300000001   0.5317207600000000  0.3502579100000000  0.1933234700000000   0.9682792400000000  0.1497420900000000  0.1933234700000000   0.9682792400000000  0.3502579100000000  0.3066765300000000   0.5317207600000000  0.1497420900000000  0.3066765300000000   0.7182792400000000  0.8997420899999999  0.0566765300000000   0.7182792400000000  0.1002579100000000  0.9433234699999999   0.2817207600000000  0.8997420899999999  0.9433234699999999   0.2817207600000000  0.1002579100000000  0.0566765300000000   0.5317207600000000  0.8502579100000001  0.6933234699999999   0.9682792400000000  0.6497420899999999  0.6933234699999999   0.9682792400000000  0.8502579100000001  0.8066765300000001   0.5317207600000000  0.6497420899999999  0.8066765300000001   0.2182792400000000  0.3997420900000000  0.0566765300000000   0.2182792400000000  0.6002579100000001  0.9433234699999999   0.7817207600000000  0.3997420900000000  0.9433234699999999   0.7817207600000000  0.6002579100000001  0.0566765300000000   0.0317207600000000  0.3502579100000000  0.6933234699999999   0.4682792400000000  0.1497420900000000  0.6933234699999999   0.4682792400000000  0.3502579100000000  0.8066765300000001   0.0317207600000000  0.1497420900000000  0.8066765300000001   0.2182792400000000  0.8997420899999999  0.5566765300000001   0.2182792400000000  0.1002579100000000  0.4433234700000000   0.7817207600000000  0.8997420899999999  0.4433234700000000   0.7817207600000000  0.1002579100000000  0.5566765300000001   0.0317207600000000  0.8502579100000001  0.1933234700000000   0.4682792400000000  0.6497420899999999  0.1933234700000000   0.4682792400000000  0.8502579100000001  0.3066765300000000   0.0317207600000000  0.6497420899999999  0.3066765300000000   0.7500000000000000  0.2500000000000000  0.4301202300000000   0.5000000000000000  0.5000000000000000  0.3198797700000000   0.2500000000000000  0.2500000000000000  0.5698797700000000   0.0000000000000000  0.5000000000000000  0.1801202300000000   0.7500000000000000  0.7500000000000000  0.9301202300000000   0.5000000000000000  0.0000000000000000  0.8198797700000000   0.2500000000000000  0.7500000000000000  0.0698797700000000   0.0000000000000000  0.0000000000000000  0.6801202300000000   0.2500000000000000  0.2500000000000000  0.9301202300000000   0.0000000000000000  0.5000000000000000  0.8198797700000000   0.7500000000000000  0.2500000000000000  0.0698797700000000   0.5000000000000000  0.5000000000000000  0.6801202300000000   0.2500000000000000  0.7500000000000000  0.4301202300000000   0.0000000000000000  0.0000000000000000  0.3198797700000000   0.7500000000000000  0.7500000000000000  0.5698797700000000   0.5000000000000000  0.0000000000000000  0.1801202300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000vasp-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     1     1 0.000 0.000 0.000