# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a109da88-4129-472e-ac2e-7930324a6efd/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 RbAl11O17 / P6_3/mmc (194) / materials id 766387](https://mdr.nims.go.jp/datasets/4b6024f4-ee29-4bf9-8657-316e226e656a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  22</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  34</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 Al O   1.0     5.6145238300000004    0.0000000000000000    0.0000000000000000    -2.8072619200000002    4.8623202599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.9085589200000008 Rb Al O   2  22  34Direct   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.3345044100000000  0.1672522000000000  0.8948704300000000   0.3345044100000000  0.1672522000000000  0.6051295700000000   0.6666666700000000  0.3333333300000000  0.1748694700000000   0.6666666700000000  0.3333333300000000  0.0249986400000000   0.6666666700000000  0.3333333300000000  0.3251305300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.4750013600000000   0.8327478000000000  0.1672522000000000  0.6051295700000000   0.8327478000000000  0.1672522000000000  0.8948704300000000   0.8327478000000000  0.6654955900000000  0.6051295700000000   0.8327478000000000  0.6654955900000000  0.8948704300000000   0.1672522000000000  0.3345044100000000  0.3948704300000000   0.1672522000000000  0.3345044100000000  0.1051295700000000   0.1672522000000000  0.8327478000000000  0.3948704300000000   0.3333333300000000  0.6666666700000000  0.6748694700000000   0.3333333300000000  0.6666666700000000  0.8251305300000000   0.3333333300000000  0.6666666700000000  0.5249986400000000   0.3333333300000000  0.6666666700000000  0.9750013600000000   0.1672522000000000  0.8327478000000000  0.1051295700000000   0.6654955900000000  0.8327478000000000  0.3948704300000000   0.6654955900000000  0.8327478000000000  0.1051295700000000   0.3132664600000000  0.1566332300000000  0.0491606100000000   0.3132664600000000  0.1566332300000000  0.4508393900000000   0.5016560799999998  0.0033121600000000  0.8564349200000000   0.5016560799999998  0.0033121600000000  0.6435650800000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.8433667700000000  0.1566332300000000  0.0491606100000000   0.0000000000000000  0.0000000000000000  0.1400657500000000   0.6666666700000000  0.3333333300000000  0.9453715600000000   0.6666666700000000  0.3333333300000000  0.5546284400000000   0.0000000000000000  0.0000000000000000  0.3599342500000000   0.0000000000000000  0.0000000000000000  0.8599342500000000   0.0000000000000000  0.0000000000000000  0.6400657500000000   0.5016560799999998  0.4983439200000000  0.6435650800000000   0.5016560799999998  0.4983439200000000  0.8564349200000000   0.8433667700000000  0.1566332300000000  0.4508393900000000   0.1566332300000000  0.3132664600000000  0.5491606099999999   0.1566332300000000  0.3132664600000000  0.9508393900000000   0.9966878400000000  0.4983439200000000  0.8564349200000000   0.9966878400000000  0.4983439200000000  0.6435650800000000   0.0033121600000000  0.5016560799999998  0.1435650800000000   0.0033121600000000  0.5016560799999998  0.3564349200000000   0.8433667700000000  0.6867335400000000  0.0491606100000000   0.8433667700000000  0.6867335400000000  0.4508393900000000   0.1566332300000000  0.8433667700000000  0.9508393900000000   0.1566332300000000  0.8433667700000000  0.5491606099999999   0.4983439200000000  0.5016560799999998  0.3564349200000000   0.3333333300000000  0.6666666700000000  0.4453715600000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.4983439200000000  0.5016560799999998  0.1435650800000000   0.3333333300000000  0.6666666700000000  0.0546284400000000   0.4983439200000000  0.9966878400000000  0.1435650800000000   0.4983439200000000  0.9966878400000000  0.3564349200000000   0.6867335400000000  0.8433667700000000  0.9508393900000000   0.6867335400000000  0.8433667700000000  0.5491606099999999vasp-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     4     4     1 0.000 0.000 0.000