# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00c3977c-d6a2-4eaf-9ffa-a85f150cbaf1/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 Rb2O / Pbca (61) / materials id 776890](https://mdr.nims.go.jp/datasets/560e12b2-9ab1-4a59-a935-a23d7e320988)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb O   1.0     6.7656243099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5145139499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9535095900000004 Rb O  16   8Direct   0.9981211200000000  0.0210442600000000  0.7603497500000000   0.4981211200000000  0.0210442600000000  0.7396502500000000   0.8576165800000000  0.2056413800000000  0.3792449000000000   0.3576165800000000  0.2056413800000000  0.1207551000000000   0.3576165800000000  0.2943586200000000  0.6207551000000000   0.8576165800000000  0.2943586200000000  0.8792449000000000   0.9981211200000000  0.4789557400000000  0.2603497500000000   0.4981211200000000  0.4789557400000000  0.2396502500000000   0.5018788800000000  0.5210442600000000  0.7603497500000000   0.0018788800000000  0.5210442600000000  0.7396502500000000   0.6423834200000000  0.7056413800000000  0.3792449000000000   0.1423834200000000  0.7056413800000000  0.1207551000000000   0.6423834200000000  0.7943586200000000  0.8792449000000000   0.1423834200000000  0.7943586200000000  0.6207551000000000   0.5018788800000000  0.9789557400000000  0.2603497500000000   0.0018788800000000  0.9789557400000000  0.2396502500000000   0.2326781700000000  0.1147469400000000  0.4668546300000000   0.7326781700000000  0.1147469400000000  0.0331453700000000   0.7326781700000000  0.3852530600000000  0.5331453700000000   0.2326781700000000  0.3852530600000000  0.9668546300000000   0.2673218300000000  0.6147469400000001  0.4668546300000000   0.7673218300000000  0.6147469400000001  0.0331453700000000   0.2673218300000000  0.8852530600000000  0.9668546300000000   0.7673218300000000  0.8852530600000000  0.5331453700000000vasp-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