# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd11609d-e223-4c56-adfe-9296f4889776/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 Rb5Au3O2 / Pbam (55) / materials id 29920](https://mdr.nims.go.jp/datasets/4392b375-a6fe-4f42-8fde-be06fc95672a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  60</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Rb Au   1.0     7.3693404800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2930701899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6825029200000001 O Rb Au   4  10   6Direct   0.1731347700000000  0.8917281300000000  0.0000000000000000   0.8268652300000000  0.1082718700000000  0.0000000000000000   0.6731347700000000  0.6082718700000000  0.0000000000000000   0.3268652300000000  0.3917281300000000  0.0000000000000000   0.1721649600000000  0.8966360000000000  0.5000000000000000   0.8278350400000000  0.1033640000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1199076100000000  0.2333260100000000  0.0000000000000000   0.8800923899999999  0.7666739900000000  0.0000000000000000   0.6199076100000001  0.2666739900000000  0.0000000000000000   0.3800923900000000  0.7333260100000000  0.0000000000000000   0.3278350400000000  0.3966360000000000  0.5000000000000000   0.6721649599999999  0.6033640000000000  0.5000000000000000   0.1452835700000000  0.6439910000000000  0.5000000000000000   0.8547164300000000  0.3560090000000000  0.5000000000000000   0.6452835699999999  0.8560090000000000  0.5000000000000000   0.3547164300000000  0.1439910000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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