# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a981cc60-76ba-4fe0-bfdf-e33a641bcf53/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 K2Ti(SiO3)3 / P6_3/m (176) / materials id 6810](https://mdr.nims.go.jp/datasets/dd316990-a8df-4524-b7ba-e2d8c00187bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Si K Ti   1.0     6.7928461599999999    0.0000000000000000    0.0000000000000000    -3.3964230799999999    5.8827773399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0143146800000000 O Si K Ti  18   6   4   2Direct   0.0176090900000000  0.2434775500000000  0.3879147800000000   0.7741315300000000  0.0176090900000000  0.8879147800000000   0.2434775500000000  0.2258684700000000  0.8879147800000000   0.7565224500000001  0.7741315300000000  0.3879147800000000   0.2258684700000000  0.9823909100000000  0.3879147800000000   0.9823909100000000  0.7565224500000001  0.8879147800000000   0.9823909100000000  0.7565224500000001  0.6120852200000000   0.2258684700000000  0.9823909100000000  0.1120852200000000   0.7565224500000001  0.7741315300000000  0.1120852200000000   0.2434775500000000  0.2258684700000000  0.6120852200000000   0.7741315300000000  0.0176090900000000  0.6120852200000000   0.0176090900000000  0.2434775500000000  0.1120852200000000   0.4055264200000000  0.4856266400000000  0.2500000000000000   0.9198997900000000  0.4055264200000000  0.7500000000000000   0.4856266400000000  0.0801002100000000  0.7500000000000000   0.5143733600000000  0.9198997900000000  0.2500000000000000   0.0801002100000000  0.5944735800000001  0.2500000000000000   0.5944735800000001  0.5143733600000000  0.7500000000000000   0.8734446400000000  0.6242908899999999  0.7500000000000000   0.2491537500000000  0.8734446400000000  0.2500000000000000   0.6242908899999999  0.7508462499999999  0.2500000000000000   0.3757091100000000  0.2491537500000000  0.7500000000000000   0.7508462499999999  0.1265553600000000  0.7500000000000000   0.1265553600000000  0.3757091100000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0551051800000000   0.3333333300000000  0.6666666700000000  0.5551051800000000   0.6666666700000000  0.3333333300000000  0.4448948200000000   0.3333333300000000  0.6666666700000000  0.9448948200000000   0.0000000000000000  0.0000000000000000  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     3     2 0.000 0.000 0.000