# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d5db676-c732-4277-a1ab-9713b193377a/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 Tb3Ga5O12 / Ia-3d (230) / materials id 5965](https://mdr.nims.go.jp/datasets/c00a503a-4286-4acf-a564-f34efc4b34a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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/POSCAR-unitcell O Ga Tb   1.0    12.2851695200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2851695200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2851695200000002 O Ga Tb  96  40  24Direct   0.3500397500000000  0.0274197300000000  0.5561587600000000   0.0561587600000000  0.8500397500000000  0.5274197300000000   0.9725802700000000  0.9438412400000000  0.3500397500000000   0.6499602500000000  0.5274197300000000  0.9438412400000000   0.8061587600000000  0.2225802700000000  0.1000397500000000   0.5561587600000000  0.6499602500000000  0.4725802700000000   0.6938412400000000  0.7774197300000000  0.6000397500000000   0.0274197300000000  0.5561587600000000  0.3500397500000000   0.8061587600000000  0.7774197300000000  0.3999602500000000   0.6000397500000000  0.6938412400000000  0.7774197300000000   0.7225802700000000  0.6000397500000000  0.3061587600000000   0.2225802700000000  0.8999602500000000  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0.2500000000000000   0.2500000000000000  0.8750000000000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000