# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/012b463e-2cda-4305-b392-b5fd3fa97eab/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 Li2TeO3 / C2/c (15) / materials id 27231](https://mdr.nims.go.jp/datasets/60f88186-42fd-42ed-a7f4-39ed9f0b0143)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Te   1.0     4.9671202000000001    0.0000000000000000   -0.0076077700000000     0.0000000000000000    9.5657079300000003    0.0000000000000000    -1.1833977300000000    0.0000000000000000   13.1328943299999992 Li O Te  16  24   8Direct   0.2904422100000000  0.2521134300000000  0.1784825800000000   0.7095577900000001  0.2521134300000000  0.3215174200000000   0.2095577900000000  0.2478865700000000  0.8215174199999999   0.7904422100000000  0.2478865700000000  0.6784825800000001   0.7101779699999999  0.4338712000000000  0.8176726900000000   0.2898220300000000  0.4338712000000000  0.6823273100000000   0.7898220300000001  0.0661288000000000  0.1823273100000000   0.2101779700000000  0.0661288000000000  0.3176726900000000   0.7904422100000000  0.7521134300000000  0.1784825800000000   0.2095577900000000  0.7521134300000000  0.3215174200000000   0.7095577900000001  0.7478865699999999  0.8215174199999999   0.2904422100000000  0.7478865699999999  0.6784825800000001   0.2101779700000000  0.9338712000000000  0.8176726900000000   0.7898220300000001  0.9338712000000000  0.6823273100000000   0.2898220300000000  0.5661288000000000  0.1823273100000000   0.7101779699999999  0.5661288000000000  0.3176726900000000   0.1374722400000000  0.4112133100000000  0.1012348200000000   0.6818288000000000  0.4419194200000000  0.6674323500000000   0.8181712000000000  0.0580805800000000  0.3325676500000000   0.1818288000000000  0.0580805800000000  0.1674323500000000   0.1867513400000000  0.2397308900000000  0.6704529299999999   0.8132486600000000  0.2397308900000000  0.8295470700000001   0.3132486600000000  0.2602691100000000  0.3295470700000000   0.6867513400000000  0.2602691100000000  0.1704529300000000   0.3625277600000000  0.0887866900000000  0.8987651800000001   0.6374722400000000  0.0887866900000000  0.6012348199999999   0.3181712000000000  0.4419194200000000  0.8325676500000000   0.8625277600000000  0.4112133100000000  0.3987651800000000   0.6374722400000000  0.9112133099999999  0.1012348200000000   0.1818288000000000  0.9419194200000000  0.6674323500000000   0.3181712000000000  0.5580805799999999  0.3325676500000000   0.6818288000000000  0.5580805799999999  0.1674323500000000   0.6867513400000000  0.7397308899999999  0.6704529299999999   0.3132486600000000  0.7397308899999999  0.8295470700000001   0.8132486600000000  0.7602691100000000  0.3295470700000000   0.1867513400000000  0.7602691100000000  0.1704529300000000   0.8625277600000000  0.5887866900000001  0.8987651800000001   0.1374722400000000  0.5887866900000001  0.6012348199999999   0.8181712000000000  0.9419194200000000  0.8325676500000000   0.3625277600000000  0.9112133099999999  0.3987651800000000   0.7568444800000000  0.4083045600000000  0.0823505800000000   0.2431555200000000  0.4083045600000000  0.4176494200000000   0.7431555200000000  0.0916954400000000  0.9176494200000000   0.2568444800000000  0.0916954400000000  0.5823505800000000   0.2568444800000000  0.9083045600000000  0.0823505800000000   0.7431555200000000  0.9083045600000000  0.4176494200000000   0.2431555200000000  0.5916954400000001  0.9176494200000000   0.7568444800000000  0.5916954400000001  0.5823505800000000vasp-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     1 0.000 0.000 0.000