# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99cf0bc4-afe2-4b74-863e-8bcaaefe1d8f/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 Li2Ti(TeO4)3 / P2 (3) / materials id 758894](https://mdr.nims.go.jp/datasets/33c9af30-5cf5-405f-8c83-95cf1c1ae61e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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/POSCAR-unitcell Li Ti Te O   1.0     7.0125924900000003    0.0000000000000000   -0.0455917500000000     0.0000000000000000    8.4125799699999995    0.0000000000000000    -0.3810033600000000    0.0000000000000000    7.1527126299999999 Li Ti Te O   4   2   6  24Direct   0.2814912000000000  0.8134618300000001  0.7575892900000000   0.7185087999999999  0.8134618300000001  0.2424107100000000   0.0000000000000000  0.1742216300000000  0.0000000000000000   0.0000000000000000  0.7085427600000000  0.5000000000000000   0.7406875200000000  0.9022656600000000  0.7469194400000000   0.2593124800000000  0.9022656600000000  0.2530805600000000   0.2492711500000000  0.3961785300000000  0.7499603900000000   0.5000000000000000  0.0810300800000000  0.0000000000000000   0.7507288500000000  0.3961785300000000  0.2500396100000000   0.0000000000000000  0.5915057400000000  0.0000000000000000   0.5000000000000000  0.5858879200000000  0.5000000000000000   0.0000000000000000  0.0814849300000000  0.5000000000000000   0.7015556300000000  0.2461506500000000  0.0498674300000000   0.7051614100000000  0.9258784600000000  0.0140456100000000   0.7325503799999999  0.5730481300000000  0.0640360800000000   0.2674496200000000  0.5730481300000000  0.9359639200000001   0.2948385900000000  0.9258784600000000  0.9859543900000000   0.2984443700000000  0.2461506500000000  0.9501325700000000   0.9421019500000000  0.0696996200000000  0.7552910900000001   0.9833045600000000  0.4125378400000000  0.8109946600000000   0.4570507900000000  0.0638753000000000  0.2571848500000000   0.9431888500000000  0.7404645300000000  0.8064846800000001   0.4854403000000000  0.4184877400000000  0.3053207700000000   0.4511453700000000  0.7427483300000000  0.3154454000000000   0.0568111500000000  0.7404645300000000  0.1935153200000000   0.0166954400000000  0.4125378400000000  0.1890053400000000   0.5488546300000000  0.7427483300000000  0.6845546000000000   0.0578980500000000  0.0696996200000000  0.2447089100000000   0.5145597000000000  0.4184877400000000  0.6946792300000000   0.5429492100000000  0.0638753000000000  0.7428151500000000   0.1966284600000000  0.2446598400000000  0.5544202899999999   0.1903899100000000  0.9118396500000000  0.5171837600000000   0.2277467900000000  0.5680733600000001  0.5546142100000000   0.7722532100000000  0.5680733600000001  0.4453857900000000   0.8096100900000001  0.9118396500000000  0.4828162400000000   0.8033715400000000  0.2446598400000000  0.4455797100000000vasp-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     3     2     3 0.000 0.000 0.000