# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25409367-d6c1-4143-8d97-40bd9aed56c3/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 BaAl2Sb2O7 / R32 (155) / materials id 12885](https://mdr.nims.go.jp/datasets/48e350cd-c5fc-4221-905c-27ab9a0d3259)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O Al Sb Ba   1.0     5.4451171499999997    0.0000000000000000    0.0000000000000000    -2.7225585699999999    4.7156097800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.1082664300000005 O Al Sb Ba  21   6   6   3Direct   0.9299771200000000  0.2630303500000000  0.2357312300000000   0.3330532300000000  0.0700228800000000  0.2357312300000000   0.7369696500000000  0.6669467700000000  0.2357312300000000   0.3336134300000000  0.0703029800000000  0.0976021000000000   0.7366895500000000  0.6663865700000000  0.0976021000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9296970200000000  0.2633104500000000  0.0976021000000000   0.5966437800000000  0.5963636800000001  0.5690645599999999   0.9997199000000000  0.4033562200000000  0.5690645599999999   0.4036363200000000  0.0002801000000000  0.5690645599999999   0.0002801000000000  0.4036363200000000  0.4309354400000000   0.4033562200000000  0.9997199000000000  0.4309354400000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.5963636800000001  0.5966437800000000  0.4309354400000000   0.2633104500000000  0.9296970200000000  0.9023979000000000   0.6663865700000000  0.7366895500000000  0.9023979000000000   0.0703029800000000  0.3336134300000000  0.9023979000000000   0.6669467700000000  0.7369696500000000  0.7642687699999999   0.0700228800000000  0.3330532300000000  0.7642687699999999   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.2630303500000000  0.9299771200000000  0.7642687699999999   0.6666666700000000  0.3333333300000000  0.2618332100000000   0.0000000000000000  0.0000000000000000  0.0715001300000000   0.3333333300000000  0.6666666700000000  0.5951665400000000   0.6666666700000000  0.3333333300000000  0.4048334600000000   0.0000000000000000  0.0000000000000000  0.9284998700000000   0.3333333300000000  0.6666666700000000  0.7381667900000000   0.6666666700000000  0.3333333300000000  0.0533111300000000   0.0000000000000000  0.0000000000000000  0.2800222000000000   0.3333333300000000  0.6666666700000000  0.3866444700000000   0.6666666700000000  0.3333333300000000  0.6133555300000000   0.0000000000000000  0.0000000000000000  0.7199778000000000   0.3333333300000000  0.6666666700000000  0.9466888700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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