# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0aed3c83-424d-4054-a7c2-219c1997bd21/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 Rb2WS4 / Pnma (62) / materials id 17048](https://mdr.nims.go.jp/datasets/9d6c0e8e-5780-45e2-9665-209f7cad5dc0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 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>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Rb W   1.0     9.7047822400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9715360100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3800209700000003 S Rb W  16   8   4Direct   0.5254033600000000  0.2500000000000000  0.1086652500000000   0.4745966400000000  0.7500000000000000  0.8913347500000000   0.0254033600000000  0.2500000000000000  0.3913347500000000   0.9745966400000000  0.7500000000000000  0.6086652500000000   0.1563394900000000  0.0041207400000000  0.8550510600000000   0.8436605100000000  0.5041207400000001  0.1449489400000000   0.6563394900000000  0.4958792600000000  0.6449489400000000   0.3436605100000000  0.9958792600000000  0.3550510600000000   0.8436605100000000  0.9958792600000000  0.1449489400000000   0.1563394900000000  0.4958792600000000  0.8550510600000000   0.3436605100000000  0.5041207400000001  0.3550510600000000   0.6563394900000000  0.0041207400000000  0.6449489400000000   0.7137999700000000  0.7500000000000000  0.3989794200000000   0.2862000300000000  0.2500000000000000  0.6010205800000000   0.2137999700000000  0.7500000000000000  0.1010205800000000   0.7862000300000000  0.2500000000000000  0.8989794200000000   0.1568739400000000  0.2500000000000000  0.1071499000000000   0.8431260600000000  0.7500000000000000  0.8928501000000000   0.6568739400000000  0.2500000000000000  0.3928501000000000   0.3431260600000000  0.7500000000000000  0.6071499000000000   0.9595218500000000  0.2500000000000000  0.6653487900000000   0.0404781500000000  0.7500000000000000  0.3346512100000000   0.4595218500000000  0.2500000000000000  0.8346512100000000   0.5404781500000000  0.7500000000000000  0.1653487900000000   0.7479332800000000  0.2500000000000000  0.0736185300000000   0.2520667200000000  0.7500000000000000  0.9263814700000000   0.2479332800000000  0.2500000000000000  0.4263814700000000   0.7520667200000000  0.7500000000000000  0.5736185300000001vasp-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     3     2 0.000 0.000 0.000