# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3846ff9-b108-4a98-85a5-305f7b8170e5/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 Rb2SbAuS4 / Pbcm (57) / materials id 556894](https://mdr.nims.go.jp/datasets/d0374261-6c95-4fea-aaae-14373d6bf5c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Rb Sb Au S   1.0     6.7803731200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.1561208100000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1763438700000002 Rb Sb Au S   8   4   4  16Direct   0.2961328400000000  0.9882249100000000  0.2500000000000000   0.9121344300000001  0.3289263000000000  0.7500000000000000   0.7038671599999999  0.0117750900000000  0.7500000000000000   0.2961328400000000  0.5117750900000000  0.7500000000000000   0.0878655700000000  0.6710737000000000  0.2500000000000000   0.0878655700000000  0.8289263000000000  0.7500000000000000   0.7038671599999999  0.4882249100000000  0.2500000000000000   0.9121344300000001  0.1710737000000000  0.2500000000000000   0.7925253700000000  0.8892924400000000  0.2500000000000000   0.7925253700000000  0.6107075600000000  0.7500000000000000   0.2074746300000000  0.1107075600000000  0.7500000000000000   0.2074746300000000  0.3892924400000000  0.2500000000000000   0.6063491300000000  0.7500000000000000  0.5000000000000000   0.3936508700000000  0.2500000000000000  0.5000000000000000   0.6063491300000000  0.7500000000000000  0.0000000000000000   0.3936508700000000  0.2500000000000000  0.0000000000000000   0.6066995200000000  0.6374326699999999  0.0234049400000000   0.7968164900000000  0.4951824300000000  0.7500000000000000   0.3933004800000000  0.3625673300000000  0.5234049400000000   0.0988887300000000  0.6615489700000000  0.7500000000000000   0.6066995200000000  0.6374326699999999  0.4765950600000000   0.6066995200000000  0.8625673300000000  0.9765950600000000   0.2031835100000000  0.9951824300000000  0.7500000000000000   0.9011112700000000  0.1615489700000000  0.7500000000000000   0.2031835100000000  0.5048175699999999  0.2500000000000000   0.3933004800000000  0.3625673300000000  0.9765950600000000   0.6066995200000000  0.8625673300000000  0.5234049400000000   0.3933004800000000  0.1374326700000000  0.0234049400000000   0.9011112700000000  0.3384510300000000  0.2500000000000000   0.7968164900000000  0.0048175700000000  0.2500000000000000   0.0988887300000000  0.8384510300000000  0.2500000000000000   0.3933004800000000  0.1374326700000000  0.4765950600000000vasp-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     3     1     3 0.000 0.000 0.000