# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/470f76f8-a9c8-4c21-a72d-8723a00c5392/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 / Pnma (62) / materials id 755738](https://mdr.nims.go.jp/datasets/4e30c7d3-2fdb-4eb5-8087-3e192ced231e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</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     7.1421093300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6315534999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7844275199999995 Rb O   8   4Direct   0.9966555100000000  0.7500000000000000  0.1549072200000000   0.8642813900000000  0.7500000000000000  0.5898811100000000   0.6357186100000001  0.2500000000000000  0.0898811100000000   0.5033444899999999  0.2500000000000000  0.6549072200000000   0.4966555100000000  0.7500000000000000  0.3450927800000000   0.3642813900000000  0.7500000000000000  0.9101188900000000   0.1357186100000000  0.2500000000000000  0.4101188900000000   0.0033444900000000  0.2500000000000000  0.8450927800000000   0.7406373500000001  0.2500000000000000  0.4085741300000000   0.7593626500000000  0.7500000000000000  0.9085741300000000   0.2406373500000000  0.2500000000000000  0.0914258700000000   0.2593626500000000  0.7500000000000000  0.5914258700000000vasp-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     4     2 0.000 0.000 0.000