# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/800fd82b-6f01-4f58-a14c-5e36205e375f/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 RbHO / Cmc2_1 (36) / materials id 626620](https://mdr.nims.go.jp/datasets/ec119f3f-47d8-4f37-80bf-30f0db522de6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</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 H O   1.0     4.1440882700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6391562400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1843193200000002 Rb H O   4   4   4Direct   0.5000000000000000  0.3618833600000000  0.2574979300000000   0.0000000000000000  0.1381166400000000  0.7574979300000000   0.0000000000000000  0.8618833600000000  0.2574979300000000   0.5000000000000000  0.6381166400000000  0.7574979300000000   0.5000000000000000  0.0284085300000000  0.4058129200000000   0.0000000000000000  0.4715914700000000  0.9058129200000000   0.0000000000000000  0.5284085300000000  0.4058129200000000   0.5000000000000000  0.9715914700000000  0.9058129200000000   0.5000000000000000  0.0927425600000000  0.2320821300000000   0.0000000000000000  0.4072574400000000  0.7320821300000000   0.0000000000000000  0.5927425600000000  0.2320821300000000   0.5000000000000000  0.9072574400000000  0.7320821300000000vasp-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     5     2     5 0.000 0.000 0.000