# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f80951eb-071f-4a87-9378-7bc0490b0c1c/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 Rb3SbS4 / Pnma (62) / materials id 17154](https://mdr.nims.go.jp/datasets/bb22638e-993e-4151-86ed-3bdc60c2db46)

## 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>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 = 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 Sb   1.0     9.5284752099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0689244400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9006090600000007 S Rb Sb  16  12   4Direct   0.8490251300000000  0.4260860500000000  0.0362735200000000   0.3490251300000000  0.0739139500000000  0.4637264800000000   0.6509748700000000  0.5739139500000000  0.5362735199999999   0.1509748700000000  0.9260860500000000  0.9637264800000001   0.1509748700000000  0.5739139500000000  0.9637264800000001   0.6509748700000000  0.9260860500000000  0.5362735199999999   0.3490251300000000  0.4260860500000000  0.4637264800000000   0.8490251300000000  0.0739139500000000  0.0362735200000000   0.4953109400000000  0.7500000000000000  0.9064428700000000   0.9953109400000000  0.7500000000000000  0.5935571300000000   0.0046890600000000  0.2500000000000000  0.4064428700000000   0.5046890600000000  0.2500000000000000  0.0935571300000000   0.3152556300000000  0.7500000000000000  0.2519104300000000   0.6847443700000000  0.2500000000000000  0.7480895700000000   0.1847443700000000  0.2500000000000000  0.7519104300000000   0.8152556300000000  0.7500000000000000  0.2480895700000000   0.3593568200000000  0.7500000000000000  0.5760787500000000   0.9380911700000000  0.0433548700000000  0.7023284800000000   0.0619088300000000  0.5433548699999999  0.2976715200000000   0.5619088300000000  0.9566451300000000  0.2023284800000000   0.5619088300000000  0.5433548699999999  0.2023284800000000   0.0619088300000000  0.9566451300000000  0.2976715200000000   0.9380911700000000  0.4566451300000000  0.7023284800000000   0.4380911700000000  0.0433548700000000  0.7976715200000000   0.6406431800000000  0.2500000000000000  0.4239212500000000   0.8593568200000000  0.7500000000000000  0.9239212500000000   0.1406431800000000  0.2500000000000000  0.0760787500000000   0.4380911700000000  0.4566451300000000  0.7976715200000000   0.2761591500000000  0.7500000000000000  0.0174266000000000   0.7761591500000000  0.7500000000000000  0.4825734000000000   0.2238408500000000  0.2500000000000000  0.5174266000000001   0.7238408500000000  0.2500000000000000  0.9825734000000000vasp-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