# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5110d528-9507-44a6-b125-c44b688553d0/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 K2La2Ti3O10 / I4/mmm (139) / materials id 6548](https://mdr.nims.go.jp/datasets/c6d8de29-2f85-4cb3-9bb6-ffad2e7f397a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 K Ti La   1.0     3.8706307700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8706307700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.6798971199999997 O K Ti La  20   4   6   4Direct   0.5000000000000000  0.5000000000000000  0.3013860200000000   0.0000000000000000  0.0000000000000000  0.1986139800000000   0.5000000000000000  0.0000000000000000  0.3739595300000000   0.0000000000000000  0.5000000000000000  0.3739595300000000   0.0000000000000000  0.5000000000000000  0.1260404700000000   0.5000000000000000  0.0000000000000000  0.1260404700000000   0.5000000000000000  0.5000000000000000  0.4356068300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0643931700000000   0.0000000000000000  0.0000000000000000  0.8013860200000000   0.5000000000000000  0.5000000000000000  0.6986139800000000   0.0000000000000000  0.5000000000000000  0.8739595300000000   0.5000000000000000  0.0000000000000000  0.8739595300000000   0.5000000000000000  0.0000000000000000  0.6260404700000000   0.0000000000000000  0.5000000000000000  0.6260404700000000   0.0000000000000000  0.0000000000000000  0.9356068300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5643931700000000   0.0000000000000000  0.0000000000000000  0.2923936700000000   0.5000000000000000  0.5000000000000000  0.2076063300000000   0.5000000000000000  0.5000000000000000  0.7923936700000000   0.0000000000000000  0.0000000000000000  0.7076063300000000   0.0000000000000000  0.0000000000000000  0.1395161900000000   0.5000000000000000  0.5000000000000000  0.3604838100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6395161899999999   0.0000000000000000  0.0000000000000000  0.8604838100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.4288071900000000   0.5000000000000000  0.5000000000000000  0.0711928100000000   0.5000000000000000  0.5000000000000000  0.9288071900000000   0.0000000000000000  0.0000000000000000  0.5711928100000000vasp-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     5     5     1 0.000 0.000 0.000