# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fca3327-1236-42cb-b1b4-d820ee0eac64/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 YGaO3 / P6_3cm (185) / materials id 17853](https://mdr.nims.go.jp/datasets/a0dc70b4-aa92-4624-b095-88c933cf9470)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 O Ga Y   1.0     6.0378398799999999    0.0000000000000000    0.0000000000000000    -3.0189199400000000    5.2289227199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6004487699999999 O Ga Y  18   6   6Direct   0.6666666700000000  0.3333333300000000  0.9840668600000000   0.3333333300000000  0.6666666700000000  0.4840668600000000   0.6666666700000000  0.3333333300000000  0.4840668600000000   0.3333333300000000  0.6666666700000000  0.9840668600000000   0.0000000000000000  0.0000000000000000  0.0255973300000000   0.0000000000000000  0.0000000000000000  0.5255973300000000   0.0000000000000000  0.6403742400000000  0.1650048100000000   0.6403742400000000  0.6403742400000000  0.6650048100000000   0.3596257600000000  0.0000000000000000  0.6650048100000000   0.6403742400000000  0.0000000000000000  0.1650048100000000   0.3596257600000000  0.3596257600000000  0.1650048100000000   0.0000000000000000  0.3596257600000000  0.6650048100000000   0.0000000000000000  0.6935312700000000  0.8404620700000001   0.6935312700000000  0.6935312700000000  0.3404620700000000   0.3064687300000000  0.0000000000000000  0.3404620700000000   0.6935312700000000  0.0000000000000000  0.8404620700000001   0.3064687300000000  0.3064687300000000  0.8404620700000001   0.0000000000000000  0.3064687300000000  0.3404620700000000   0.0000000000000000  0.3342188500000000  0.5032624900000000   0.3342188500000000  0.3342188500000000  0.0032624900000000   0.6657811499999999  0.0000000000000000  0.0032624900000000   0.3342188500000000  0.0000000000000000  0.5032624900000000   0.6657811499999999  0.6657811499999999  0.5032624900000000   0.0000000000000000  0.6657811499999999  0.0032624900000000   0.6666666700000000  0.3333333300000000  0.7701070200000000   0.3333333300000000  0.6666666700000000  0.2701070200000000   0.6666666700000000  0.3333333300000000  0.2701070200000000   0.3333333300000000  0.6666666700000000  0.7701070200000000   0.0000000000000000  0.0000000000000000  0.2288669000000000   0.0000000000000000  0.0000000000000000  0.7288669000000000vasp-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     4     2 0.000 0.000 0.000