# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8436b426-fefc-4039-939a-e41c920b58e5/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 KAlO2 / Pbca (61) / materials id 5525](https://mdr.nims.go.jp/datasets/972c6b15-6973-450e-9ee5-13e934a8765e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 K   1.0     5.4469724499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9367511700000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5437921499999998 O Al K  32  16  16Direct   0.5507569600000000  0.4840832200000000  0.2217770200000000   0.0507569600000000  0.0159167800000000  0.7782229800000000   0.4492430400000000  0.9840832200000000  0.2782229800000000   0.9492430400000000  0.5159167800000000  0.7217770200000000   0.4492430400000000  0.5159167800000000  0.7782229800000000   0.9492430400000000  0.9840832200000000  0.2217770200000000   0.5507569600000000  0.0159167800000000  0.7217770200000000   0.0507569600000000  0.4840832200000000  0.2782229800000000   0.8023772200000000  0.1579581200000000  0.3502656500000000   0.3023772200000000  0.3420418800000000  0.6497343500000000   0.1976227800000000  0.6579581200000000  0.1497343500000000   0.6976227800000000  0.8420418800000000  0.8502656500000000   0.1976227800000000  0.8420418800000000  0.6497343500000000   0.6976227800000000  0.6579581200000000  0.3502656500000000   0.8023772200000000  0.3420418800000000  0.8502656500000000   0.5720987900000001  0.2863540400000000  0.0161887100000000   0.6757289600000000  0.4036264100000000  0.3949464000000000   0.1757289600000000  0.0963735900000000  0.6050536000000000   0.3242710400000000  0.9036264100000000  0.1050536000000000   0.8242710400000000  0.5963735900000000  0.8949464000000000   0.3242710400000000  0.5963735900000000  0.6050536000000000   0.8242710400000000  0.9036264100000000  0.3949464000000000   0.6757289600000000  0.0963735900000000  0.8949464000000000   0.1757289600000000  0.4036264100000000  0.1050536000000000   0.0720987900000000  0.2863540400000000  0.4838112900000000   0.5720987900000001  0.2136459600000000  0.5161887100000000   0.9279012100000000  0.7863540400000000  0.0161887100000000   0.4279012100000000  0.7136459600000000  0.9838112900000000   0.9279012100000000  0.7136459600000000  0.5161887100000000   0.4279012100000000  0.7863540400000000  0.4838112900000000   0.0720987900000000  0.2136459600000000  0.9838112900000000   0.3023772200000000  0.1579581200000000  0.1497343500000000   0.2558562900000000  0.0079418000000000  0.1885381700000000   0.7558562900000000  0.4920582000000000  0.8114618300000001   0.7441437100000000  0.5079418000000000  0.3114618300000000   0.2441437100000000  0.9920582000000000  0.6885381699999999   0.7441437100000000  0.9920582000000000  0.8114618300000001   0.2441437100000000  0.5079418000000000  0.1885381700000000   0.2558562900000000  0.4920582000000000  0.6885381699999999   0.7558562900000000  0.0079418000000000  0.3114618300000000   0.2815050100000000  0.2622844200000000  0.0636059200000000   0.7815050100000001  0.2377155800000000  0.9363940800000000   0.7184949899999999  0.7622844200000000  0.4363940800000000   0.2184949900000000  0.7377155799999999  0.5636059200000000   0.7184949899999999  0.7377155799999999  0.9363940800000000   0.2184949900000000  0.7622844200000000  0.0636059200000000   0.2815050100000000  0.2377155800000000  0.5636059200000000   0.7815050100000001  0.2622844200000000  0.4363940800000000   0.7539884100000001  0.0097506700000000  0.0619855000000000   0.2539884100000000  0.4902493300000000  0.9380145000000000   0.2460115900000000  0.5097506700000001  0.4380145000000000   0.7460115899999999  0.9902493300000000  0.5619855000000000   0.2460115900000000  0.9902493300000000  0.9380145000000000   0.7460115899999999  0.5097506700000001  0.0619855000000000   0.7539884100000001  0.4902493300000000  0.5619855000000000   0.2539884100000000  0.0097506700000000  0.4380145000000000   0.7972528800000001  0.2617170500000000  0.1851582300000000   0.2972528800000000  0.2382829500000000  0.8148417700000000   0.2027471200000000  0.7617170500000000  0.3148417700000000   0.7027471199999999  0.7382829500000000  0.6851582300000000   0.2027471200000000  0.7382829500000000  0.8148417700000000   0.7027471199999999  0.7617170500000000  0.1851582300000000   0.7972528800000001  0.2382829500000000  0.6851582300000000   0.2972528800000000  0.2617170500000000  0.3148417700000000vasp-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     2     1 0.000 0.000 0.000