# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/41ab7eb7-73ff-4f65-a005-a1e8acb6a21d/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 DyGaO3 / Pnma (62) / materials id 755612](https://mdr.nims.go.jp/datasets/da57de82-749d-458f-ab15-66b496a76a7c)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 Dy Ga O   1.0     5.5420761499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5278130799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2310041500000004 Dy Ga O   4   4  12Direct   0.0701299600000000  0.7500000000000000  0.0199671900000000   0.5701299600000000  0.7500000000000000  0.4800328100000000   0.4298700400000000  0.2500000000000000  0.5199671900000000   0.9298700400000000  0.2500000000000000  0.9800328100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5360849800000000  0.2500000000000000  0.1096809500000000   0.8043696499999999  0.5559230600000000  0.1937236900000000   0.8043696499999999  0.9440769400000000  0.1937236900000000   0.3043696500000000  0.9440769400000000  0.3062763100000000   0.3043696500000000  0.5559230600000000  0.3062763100000000   0.0360849800000000  0.2500000000000000  0.3903190500000000   0.9639150200000000  0.7500000000000000  0.6096809500000000   0.6956303500000001  0.0559230600000000  0.6937236900000000   0.6956303500000001  0.4440769400000000  0.6937236900000000   0.1956303500000000  0.4440769400000000  0.8062763100000000   0.1956303500000000  0.0559230600000000  0.8062763100000000   0.4639150200000000  0.7500000000000000  0.8903190500000000vasp-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