# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aaab5377-f2fe-4214-b4d3-8362bfdda603/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 Rb3NbS4 / Pnma (62) / materials id 3719](https://mdr.nims.go.jp/datasets/e02c8af3-5d82-4ef8-bb35-42e014eb01d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  48</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Nb   1.0     9.5557698799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9918817999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6752147599999994 S Rb Nb  16  12   4Direct   0.8010186200000000  0.7500000000000000  0.2489762400000000   0.3010186200000000  0.7500000000000000  0.2510237600000000   0.6989813800000000  0.2500000000000000  0.7489762400000000   0.1989813800000000  0.2500000000000000  0.7510237600000000   0.4996437000000000  0.7500000000000000  0.5806077800000000   0.9996437000000000  0.7500000000000000  0.9193922200000000   0.0003563000000000  0.2500000000000000  0.0806077800000000   0.5003563000000000  0.2500000000000000  0.4193922200000000   0.3360988500000000  0.0783879300000000  0.0501545800000000   0.8360988499999999  0.4216120700000000  0.4498454200000000   0.1639011500000000  0.9216120700000000  0.5501545800000001   0.6639011500000001  0.5783879300000000  0.9498454200000001   0.6639011500000001  0.9216120700000000  0.9498454200000001   0.3360988500000000  0.4216120700000000  0.0501545800000000   0.8360988499999999  0.0783879300000000  0.4498454200000000   0.1639011500000000  0.5783879300000000  0.5501545800000001   0.5530676800000001  0.5433077399999999  0.2907418200000000   0.3591168800000000  0.7500000000000000  0.9195168499999999   0.6408831200000000  0.2500000000000000  0.0804831500000000   0.1408831200000000  0.2500000000000000  0.4195168500000000   0.4469323200000000  0.4566922600000000  0.7092581800000000   0.9469323200000000  0.0433077400000000  0.7907418200000000   0.0530676800000000  0.5433077399999999  0.2092581800000000   0.5530676800000001  0.9566922600000000  0.2907418200000000   0.4469323200000000  0.0433077400000000  0.7092581800000000   0.0530676800000000  0.9566922600000000  0.2092581800000000   0.9469323200000000  0.4566922600000000  0.7907418200000000   0.8591168800000000  0.7500000000000000  0.5804831500000001   0.7803435900000000  0.7500000000000000  0.0141981500000000   0.2803435900000000  0.7500000000000000  0.4858018500000000   0.7196564100000000  0.2500000000000000  0.5141981500000000   0.2196564100000000  0.2500000000000000  0.9858018500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2     2 0.000 0.000 0.000