# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec39eb23-9e0a-4f32-bde9-9b4caaadb706/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 RbP(HO2)2 / I-42d (122) / materials id 642831](https://mdr.nims.go.jp/datasets/b8315846-3752-4a4c-8e82-455406c9a601)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/POSCAR-unitcell Rb P H O   1.0     7.6075403799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6075403799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2577960900000003 Rb P H O   4   4   8  16Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.3642415000000000  0.3750000000000000   0.7500000000000000  0.1357585000000000  0.8750000000000000   0.1357585000000000  0.2500000000000000  0.1250000000000000   0.3642415000000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.8642415000000000  0.8750000000000000   0.2500000000000000  0.6357585000000000  0.3750000000000000   0.6357585000000000  0.7500000000000000  0.6250000000000000   0.8642415000000000  0.7500000000000000  0.1250000000000000   0.9083038300000000  0.3597081900000000  0.3720219800000000   0.5916961700000001  0.3597081900000000  0.3779780200000000   0.5916961700000001  0.1402918100000000  0.8720219800000000   0.4083038300000000  0.6402918100000000  0.3779780200000000   0.1402918100000000  0.4083038300000000  0.1279780200000000   0.8597081900000000  0.9083038300000000  0.1220219800000000   0.3597081900000000  0.0916961700000000  0.6279780200000000   0.1402918100000000  0.0916961700000000  0.1220219800000000   0.4083038300000000  0.8597081900000000  0.8720219800000000   0.0916961700000000  0.8597081900000000  0.8779780200000000   0.0916961700000000  0.6402918100000000  0.3720219800000000   0.9083038300000000  0.1402918100000000  0.8779780200000000   0.6402918100000000  0.9083038300000000  0.6279780200000000   0.3597081900000000  0.4083038300000000  0.6220219800000000   0.8597081900000000  0.5916961700000001  0.1279780200000000   0.6402918100000000  0.5916961700000001  0.6220219800000000vasp-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     3     3 0.000 0.000 0.000