# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dcdfe56-e9b5-436b-ad2a-7e110147d58f/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 K3Ta3Si2O13 / P-62m (189) / materials id 16855](https://mdr.nims.go.jp/datasets/2e4b40e6-1989-4a4e-abf6-2e741aa01410)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</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 Si K Ta   1.0     9.1301880099999995    0.0000000000000000    0.0000000000000000    -4.5650940000000002    7.9069747499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8071745999999997 O Si K Ta  26   4   6   6Direct   0.7714231900000000  0.0000000000000000  0.5000000000000000   0.2285768100000000  0.2285768100000000  0.5000000000000000   0.0000000000000000  0.7714231900000000  0.5000000000000000   0.3039767800000000  0.4849514000000000  0.7266978500000000   0.1809746100000000  0.6960232200000001  0.7266978500000000   0.5150486000000001  0.8190253900000000  0.7266978500000000   0.8190253900000000  0.5150486000000001  0.2733021500000000   0.5150486000000001  0.8190253900000000  0.2733021500000000   0.3039767800000000  0.4849514000000000  0.2733021500000000   0.1809746100000000  0.6960232200000001  0.2733021500000000   0.4849514000000000  0.3039767800000000  0.7266978500000000   0.6960232200000001  0.1809746100000000  0.7266978500000000   0.6960232200000001  0.1809746100000000  0.2733021500000000   0.4849514000000000  0.3039767800000000  0.2733021500000000   0.8190253900000000  0.5150486000000001  0.7266978500000000   0.0000000000000000  0.1751776800000000  0.2326643500000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0000000000000000  0.7273272100000000  0.0000000000000000   0.2726727900000000  0.2726727900000000  0.0000000000000000   0.7273272100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1751776800000000  0.7673356500000000   0.8248223200000000  0.8248223200000000  0.2326643500000000   0.1751776800000000  0.0000000000000000  0.2326643500000000   0.1751776800000000  0.0000000000000000  0.7673356500000000   0.8248223200000000  0.8248223200000000  0.7673356500000000   0.6666666700000000  0.3333333300000000  0.7889232900000001   0.6666666700000000  0.3333333300000000  0.2110767100000000   0.3333333300000000  0.6666666700000000  0.2110767100000000   0.3333333300000000  0.6666666700000000  0.7889232900000001   0.5992990100000000  0.5992990100000000  0.5000000000000000   0.4007009900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3931859900000000  0.0000000000000000   0.6068140100000000  0.6068140100000000  0.0000000000000000   0.0000000000000000  0.4007009900000000  0.5000000000000000   0.3931859900000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7627146100000000  0.7497605600000000   0.7627146100000000  0.0000000000000000  0.2502394400000000   0.7627146100000000  0.0000000000000000  0.7497605600000000   0.2372853900000000  0.2372853900000000  0.7497605600000000   0.0000000000000000  0.7627146100000000  0.2502394400000000   0.2372853900000000  0.2372853900000000  0.2502394400000000vasp-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     3     3 0.000 0.000 0.000