# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f76a3b3f-3eab-4c26-a1f1-efd0ee0e496e/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 Ti(GaO2)4 / C2/m (12) / materials id 553991](https://mdr.nims.go.jp/datasets/0e4157d7-cf8c-4fcb-8abf-1fa28d1538f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     7     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ti Ga O   1.0    12.2794542100000008    0.0000000000000000    0.0098357500000000     0.0000000000000000    3.0262633000000001    0.0000000000000000    -5.3539386499999999    0.0000000000000000    7.8511256300000003 Ti Ga O   2   8  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0350708200000000  0.5000000000000000  0.7118330900000001   0.7596973400000000  0.0000000000000000  0.3631719700000000   0.2403026600000000  0.0000000000000000  0.6368280300000000   0.9649291799999999  0.5000000000000000  0.2881669100000000   0.5350708199999998  0.0000000000000000  0.7118330900000001   0.2596973400000000  0.5000000000000000  0.3631719700000000   0.7403026600000000  0.5000000000000000  0.6368280300000000   0.4649291800000000  0.0000000000000000  0.2881669100000000   0.8925109600000000  0.0000000000000000  0.3105863000000000   0.0564794900000000  0.5000000000000000  0.9203904600000000   0.9435205100000000  0.5000000000000000  0.0796095400000000   0.3343824600000000  0.5000000000000000  0.7804937100000000   0.1074890400000000  0.0000000000000000  0.6894137000000000   0.1457523700000000  0.5000000000000000  0.4598874800000000   0.8542476300000000  0.5000000000000000  0.5401125200000000   0.6656175400000000  0.5000000000000000  0.2195062900000000   0.3925109600000000  0.5000000000000000  0.3105863000000000   0.5564794900000001  0.0000000000000000  0.9203904600000000   0.4435205100000000  0.0000000000000000  0.0796095400000000   0.8343824600000000  0.0000000000000000  0.7804937100000000   0.6074890399999999  0.5000000000000000  0.6894137000000000   0.6457523700000001  0.0000000000000000  0.4598874800000000   0.3542476300000000  0.0000000000000000  0.5401125200000000   0.1656175400000000  0.0000000000000000  0.2195062900000000vasp-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     2     7     3 0.000 0.000 0.000