# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ec8e446-16f7-4f68-a786-8f690396727e/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 Tb3GaO6 / Cmc2_1 (36) / materials id 31112](https://mdr.nims.go.jp/datasets/7d9d3dec-d757-4660-a887-59a8a3094529)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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     8.8341686500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0726433499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4051935000000002 O Ga Tb  24   4  12Direct   0.5000000000000000  0.2837270600000000  0.8365693800000000   0.5000000000000000  0.7162729400000001  0.3365693800000000   0.5000000000000000  0.4621998200000000  0.3570083000000000   0.5000000000000000  0.5378001800000001  0.8570082999999999   0.6599218600000001  0.9843353900000000  0.3039691300000000   0.3400781400000000  0.0156646100000000  0.8039691300000000   0.3400781400000000  0.9843353900000000  0.3039691300000000   0.6599218600000001  0.0156646100000000  0.8039691300000000   0.3415477300000000  0.7631048800000000  0.8215773500000000   0.6584522700000000  0.2368951200000000  0.3215773500000000   0.6584522700000000  0.7631048800000000  0.8215773500000000   0.3415477300000000  0.2368951200000000  0.3215773500000000   0.0000000000000000  0.7837270600000000  0.8365693800000000   0.0000000000000000  0.2162729400000000  0.3365693800000000   0.0000000000000000  0.9621998200000000  0.3570083000000000   0.0000000000000000  0.0378001800000000  0.8570082999999999   0.1599218600000000  0.4843353900000000  0.3039691300000000   0.8400781400000000  0.5156646100000000  0.8039691300000000   0.8400781400000000  0.4843353900000000  0.3039691300000000   0.1599218600000000  0.5156646100000000  0.8039691300000000   0.8415477300000000  0.2631048800000000  0.8215773500000000   0.1584522700000000  0.7368951200000000  0.3215773500000000   0.1584522700000000  0.2631048800000000  0.8215773500000000   0.8415477300000000  0.7368951200000000  0.3215773500000000   0.5000000000000000  0.3074197800000000  0.5001452500000000   0.5000000000000000  0.6925802200000000  0.0001452500000000   0.0000000000000000  0.8074197800000000  0.5001452500000000   0.0000000000000000  0.1925802200000000  0.0001452500000000   0.5000000000000000  0.1025158300000000  0.0789831000000000   0.5000000000000000  0.8974841700000000  0.5789831000000000   0.8071947100000000  0.8948431700000000  0.0308305100000000   0.1928052900000000  0.1051568300000000  0.5308305099999999   0.1928052900000000  0.8948431700000000  0.0308305100000000   0.8071947100000000  0.1051568300000000  0.5308305099999999   0.0000000000000000  0.6025158300000000  0.0789831000000000   0.0000000000000000  0.3974841700000000  0.5789831000000000   0.3071947100000000  0.3948431700000000  0.0308305100000000   0.6928052900000000  0.6051568300000000  0.5308305099999999   0.6928052900000000  0.3948431700000000  0.0308305100000000   0.3071947100000000  0.6051568300000000  0.5308305099999999vasp-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     4 0.000 0.000 0.000