# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/51363a01-b600-4c2f-bd7e-a06d7200f511/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 Li4Ti(TeO4)3 / P2 (3) / materials id 850190](https://mdr.nims.go.jp/datasets/99fd6695-ef58-4d26-bf49-69ade8eb2197)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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.      NPAR = 4vasp-settings/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Ti Te O   1.0     4.9984138099999997    0.0000000000000000   -0.0232917400000000     0.0000000000000000    8.7181566000000004    0.0000000000000000    -0.3581193700000000    0.0000000000000000    5.1408547699999998 Li Ti Te O   4   1   3  12Direct   0.0000000000000000  0.6969355100000000  0.0000000000000000   0.5000000000000000  0.8673871000000000  0.0000000000000000   0.0000000000000000  0.3028017500000000  0.5000000000000000   0.5000000000000000  0.1660474800000000  0.5000000000000000   0.0000000000000000  0.1051457900000000  0.0000000000000000   0.5000000000000000  0.4019636400000000  0.0000000000000000   0.0000000000000000  0.9208500600000000  0.5000000000000000   0.5000000000000000  0.6047650700000000  0.5000000000000000   0.7338891800000000  0.2508742400000000  0.8632499400000000   0.7187847000000001  0.5609737900000000  0.8544589400000000   0.7877452899999999  0.9419339700000000  0.7979791300000000   0.2959541000000000  0.4219068900000000  0.6646899500000000   0.1979921400000000  0.0891198800000000  0.6857940000000000   0.2162015800000000  0.7727825500000001  0.6925722700000000   0.7837984200000000  0.7727825500000001  0.3074277300000000   0.8020078600000000  0.0891198800000000  0.3142060000000000   0.7040459000000000  0.4219068900000000  0.3353100500000000   0.2122547100000000  0.9419339700000000  0.2020208700000000   0.2812153000000000  0.5609737900000000  0.1455410600000000   0.2661108200000000  0.2508742400000000  0.1367500600000000vasp-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     4     2     4 0.000 0.000 0.000