# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94e5db33-8e37-4ecb-8387-12bb84573072/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 Rb2Al2Sb2O7 / P-3m1 (164) / materials id 556275](https://mdr.nims.go.jp/datasets/389885f2-98a4-4a87-a914-ace78f090da4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</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 Al Sb O   1.0     5.6917794099999997    0.0000000000000000    0.0000000000000000    -2.8458897099999998    4.9292255599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4292548800000002 Rb Al Sb O   2   2   2   7Direct   0.3333333300000000  0.6666666700000000  0.4071333800000000   0.6666666700000000  0.3333333300000000  0.5928666200000000   0.0000000000000000  0.0000000000000000  0.7960862600000000   0.0000000000000000  0.0000000000000000  0.2039137400000000   0.6666666700000000  0.3333333300000000  0.1513065600000000   0.3333333300000000  0.6666666700000000  0.8486934400000000   0.1679641100000000  0.3359282200000000  0.7189530000000000   0.3359282200000000  0.1679641100000000  0.2810470000000000   0.6640717800000000  0.8320358900000000  0.7189530000000000   0.1679641100000000  0.8320358900000000  0.7189530000000000   0.8320358900000000  0.6640717800000000  0.2810470000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8320358900000000  0.1679641100000000  0.2810470000000000vasp-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     2 0.000 0.000 0.000