# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ca97a89-ec04-4c09-a84f-dd6eb7b262f1/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 CaTaAlO5 / C2/c (15) / materials id 15733](https://mdr.nims.go.jp/datasets/b4bfbf50-9d26-4199-a2a7-befa7335189a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ca Ta   1.0     6.7058322099999996    0.0000000000000000    0.0132767100000000     0.0000000000000000    8.9301156600000002    0.0000000000000000    -3.0607650000000000    0.0000000000000000    6.7068700600000000 O Al Ca Ta  20   4   4   4Direct   0.5000000000000000  0.4248293300000000  0.2500000000000000   0.5000000000000000  0.5751706700000000  0.7500000000000000   0.6055936800000000  0.2962306100000000  0.6129692500000000   0.3944063200000000  0.2962306100000000  0.8870307500000000   0.3944063200000000  0.7037693899999999  0.3870307500000000   0.6055936800000000  0.7037693899999999  0.1129692500000000   0.6905816000000000  0.9425907300000000  0.4140674200000000   0.3094184000000000  0.9425907300000000  0.0859325800000000   0.3094184000000000  0.0574092700000000  0.5859325799999999   0.6905816000000000  0.0574092700000000  0.9140674200000000   0.0000000000000000  0.9248293300000000  0.2500000000000000   0.0000000000000000  0.0751706700000000  0.7500000000000000   0.1055936800000000  0.7962306100000001  0.6129692500000000   0.8944063200000000  0.7962306100000001  0.8870307500000000   0.8944063200000000  0.2037693900000000  0.3870307500000000   0.1055936800000000  0.2037693900000000  0.1129692500000000   0.1905816000000000  0.4425907300000000  0.4140674200000000   0.8094184000000000  0.4425907300000000  0.0859325800000000   0.8094184000000000  0.5574092700000000  0.5859325799999999   0.1905816000000000  0.5574092700000000  0.9140674200000000   0.5000000000000000  0.8163236700000001  0.2500000000000000   0.5000000000000000  0.1836763300000000  0.7500000000000000   0.0000000000000000  0.3163236700000000  0.2500000000000000   0.0000000000000000  0.6836763299999999  0.7500000000000000   0.5000000000000000  0.1674988000000000  0.2500000000000000   0.5000000000000000  0.8325012000000001  0.7500000000000000   0.0000000000000000  0.6674987999999999  0.2500000000000000   0.0000000000000000  0.3325012000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000