# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf3f5cc9-2e74-4a98-a643-8390b12fabdc/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 TbGaO3 / Pnma (62) / materials id 756290](https://mdr.nims.go.jp/datasets/0b250958-b43c-4864-88b0-5d7a71d61f48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 Tb Ga O   1.0     5.5492372300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5476840999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2525242399999996 Tb Ga O   4   4  12Direct   0.0686499600000000  0.7500000000000000  0.0192409000000000   0.5686499600000000  0.7500000000000000  0.4807591000000000   0.4313500400000000  0.2500000000000000  0.5192409000000000   0.9313500400000000  0.2500000000000000  0.9807591000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5339002300000000  0.2500000000000000  0.1064013000000000   0.8032794700000000  0.5545245200000000  0.1951968500000000   0.8032794700000000  0.9454754800000000  0.1951968500000000   0.3032794700000000  0.9454754800000000  0.3048031500000000   0.3032794700000000  0.5545245200000000  0.3048031500000000   0.0339002300000000  0.2500000000000000  0.3935987000000000   0.9660997700000000  0.7500000000000000  0.6064012999999999   0.6967205300000000  0.0545245200000000  0.6951968500000000   0.6967205300000000  0.4454754800000000  0.6951968500000000   0.1967205300000000  0.4454754800000000  0.8048031500000000   0.1967205300000000  0.0545245200000000  0.8048031500000000   0.4660997700000000  0.7500000000000000  0.8935987000000000vasp-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     4     3     4 0.000 0.000 0.000