# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e47bf1-d64c-4137-859a-fe7521850430/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 BaLi2Ti6O14 / Cmce (64) / materials id 558083](https://mdr.nims.go.jp/datasets/2d699ff2-f811-496e-be5a-528cf88de48d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c> 112</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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.      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0.1338600200000000  0.0000000000000000  0.0000000000000000   0.3680864400000000  0.0022715500000000  0.7490366900000001   0.5000000000000000  0.5959385600000000  0.3743238400000000   0.6140752500000000  0.2447521100000000  0.7398061800000000   0.1319135600000000  0.0022715500000000  0.7509633099999999   0.7653569700000000  0.8865320600000000  0.6277956400000000   0.3864044100000000  0.7488464699999999  0.4814630500000000   0.3859247500000000  0.2552478900000000  0.2398061800000000   0.7384755300000000  0.1153425000000000  0.6220178400000000vasp-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     1     2     2 0.000 0.000 0.000