# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1365545d-0500-499c-8e2b-9e32039849ad/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 Na2La2Ti3O10 / I4/mmm (139) / materials id 6144](https://mdr.nims.go.jp/datasets/ea2e86b5-9c5c-44b3-a142-5d23f9625ecc)

## 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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Na Ti La   1.0     3.8319608700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8319608700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.4976182199999997 O Na Ti La  20   4   6   4Direct   0.5000000000000000  0.0000000000000000  0.3673157300000000   0.0000000000000000  0.5000000000000000  0.3673157300000000   0.0000000000000000  0.5000000000000000  0.1326842700000000   0.5000000000000000  0.0000000000000000  0.1326842700000000   0.5000000000000000  0.5000000000000000  0.2913866500000000   0.0000000000000000  0.0000000000000000  0.2086133500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0674899800000000   0.5000000000000000  0.5000000000000000  0.4325100200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8673157300000001   0.5000000000000000  0.0000000000000000  0.8673157300000001   0.5000000000000000  0.0000000000000000  0.6326842699999999   0.0000000000000000  0.5000000000000000  0.6326842699999999   0.0000000000000000  0.0000000000000000  0.7913866500000000   0.5000000000000000  0.5000000000000000  0.7086133500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5674899799999999   0.0000000000000000  0.0000000000000000  0.9325100200000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2114538400000000   0.0000000000000000  0.0000000000000000  0.2885461600000000   0.0000000000000000  0.0000000000000000  0.7114538400000000   0.5000000000000000  0.5000000000000000  0.7885461600000000   0.5000000000000000  0.5000000000000000  0.3526660500000000   0.0000000000000000  0.0000000000000000  0.1473339500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8526660500000001   0.5000000000000000  0.5000000000000000  0.6473339499999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0748190900000000   0.0000000000000000  0.0000000000000000  0.4251809100000000   0.0000000000000000  0.0000000000000000  0.5748190900000000   0.5000000000000000  0.5000000000000000  0.9251809100000000vasp-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