# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9af45045-add3-453e-95fc-5601dc72e3cd/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 TmGaO3 / Pnma (62) / materials id 754578](https://mdr.nims.go.jp/datasets/763cf547-49f5-4907-a398-8eb52f617768)

## 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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Ga O   1.0     5.5131304800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4772038800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1719164900000001 Tm Ga O   4   4  12Direct   0.5734869700000000  0.7500000000000000  0.0218837700000000   0.0734869700000000  0.7500000000000000  0.4781162300000000   0.9265130300000000  0.2500000000000000  0.5218837700000001   0.4265130300000000  0.2500000000000000  0.9781162300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0420491000000000  0.2500000000000000  0.1184154700000000   0.3069232500000000  0.5597215900000000  0.1902924900000000   0.3069232500000000  0.9402784100000000  0.1902924900000000   0.8069232500000000  0.9402784100000000  0.3097075100000000   0.8069232500000000  0.5597215900000000  0.3097075100000000   0.5420491000000001  0.2500000000000000  0.3815845300000000   0.4579509000000000  0.7500000000000000  0.6184154700000000   0.1930767500000000  0.0597215900000000  0.6902924900000000   0.1930767500000000  0.4402784100000000  0.6902924900000000   0.6930767500000000  0.4402784100000000  0.8097075100000000   0.6930767500000000  0.0597215900000000  0.8097075100000000   0.9579509000000000  0.7500000000000000  0.8815845300000000vasp-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