# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8c709ef-d860-42a0-9c45-5caea1346983/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 KLi6TaO6 / R-3m (166) / materials id 9059](https://mdr.nims.go.jp/datasets/d0c0d997-77d1-48bd-8f9d-6306f99bb4ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</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 = 648.744200     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 Li O K Ta   1.0     8.1942322099999991    0.0000000000000000    0.0000000000000000    -4.0971161000000000    7.0964132600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1979364700000001 Li O K Ta  18  18   3   3Direct   0.9896625100000001  0.6666666700000000  0.6666666700000000   0.3436708200000000  0.3436708200000000  0.0000000000000000   0.3333333300000000  0.0103374900000000  0.6666666700000000   0.6563291800000000  0.6563291800000000  0.0000000000000000   0.6770041500000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.3229958500000000  0.6666666700000000   0.6563291800000000  0.0000000000000000  0.0000000000000000   0.0103374900000000  0.6770041500000000  0.3333333300000000   0.0000000000000000  0.3436708200000000  0.0000000000000000   0.3229958500000000  0.9896625100000001  0.3333333300000000   0.3436708200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6563291800000000  0.0000000000000000   0.3229958500000000  0.3333333300000000  0.3333333300000000   0.6770041500000000  0.0103374900000000  0.6666666700000000   0.6666666700000000  0.6770041500000000  0.3333333300000000   0.9896625100000001  0.3229958500000000  0.6666666700000000   0.0103374900000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.9896625100000001  0.3333333300000000   0.4520277700000000  0.9040555500000000  0.8199829700000000   0.0959444500000000  0.5479722299999998  0.8199829700000000   0.8813055600000000  0.7626111200000000  0.8466836900000000   0.2373888800000000  0.1186944400000000  0.8466836900000000   0.8813055600000000  0.1186944400000000  0.8466836900000000   0.4520277700000000  0.5479722299999998  0.8199829700000000   0.1186944400000000  0.2373888800000000  0.1533163100000000   0.7626111200000000  0.8813055600000000  0.1533163100000000   0.5479722299999998  0.0959444500000000  0.1800170300000000   0.9040555500000000  0.4520277700000000  0.1800170300000000   0.5479722299999998  0.4520277700000000  0.1800170300000000   0.1186944400000000  0.8813055600000000  0.1533163100000000   0.7853611000000000  0.5707222199999999  0.4866496400000000   0.4292777800000000  0.2146389000000000  0.4866496400000000   0.2146389000000000  0.4292777800000000  0.5133503600000000   0.5707222199999999  0.7853611000000000  0.5133503600000000   0.2146389000000000  0.7853611000000000  0.5133503600000000   0.7853611000000000  0.2146389000000000  0.4866496400000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3 0.000 0.000 0.000