# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f9636d1-c37c-444a-a267-4fd434a5e1ea/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 Y3GaO6 / Cmc2_1 (36) / materials id 554722](https://mdr.nims.go.jp/datasets/c593e81d-9baa-4376-b4d1-2ea9e0a85414)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  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/POSCAR-unitcell Y Ga O   1.0     8.7912670800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0268425800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3791075299999997 Y Ga O  12   4  24Direct   0.1932403900000000  0.1051724400000000  0.4680876300000000   0.8067596100000000  0.1051724400000000  0.4680876300000000   0.5000000000000000  0.1022218300000000  0.9202510100000000   0.5000000000000000  0.8977781700000000  0.4202510100000000   0.8067596100000000  0.8948275600000000  0.9680876300000000   0.1932403900000000  0.8948275600000000  0.9680876300000000   0.6932403899999999  0.6051724400000000  0.4680876300000000   0.3067596100000000  0.6051724400000000  0.4680876300000000   0.0000000000000000  0.6022218300000000  0.9202510100000000   0.0000000000000000  0.3977781700000000  0.4202510100000000   0.3067596100000000  0.3948275600000000  0.9680876300000000   0.6932403899999999  0.3948275600000000  0.9680876300000000   0.5000000000000000  0.3071787300000000  0.4989064800000000   0.5000000000000000  0.6928212700000000  0.9989064800000000   0.0000000000000000  0.8071787300000000  0.4989064800000000   0.0000000000000000  0.1928212700000000  0.9989064800000000   0.3397922400000000  0.0164465900000000  0.1948941000000000   0.5000000000000000  0.7156479499999999  0.6606468300000000   0.3413483000000000  0.7638764600000000  0.1791821900000000   0.6602077600000000  0.9835534100000000  0.6948941000000000   0.6586517000000001  0.2361235400000000  0.6791821900000000   0.3397922400000000  0.9835534100000000  0.6948941000000000   0.6586517000000001  0.7638764600000000  0.1791821900000000   0.5000000000000000  0.5381802400000000  0.1450878200000000   0.3413483000000000  0.2361235400000000  0.6791821900000000   0.5000000000000000  0.4618197600000000  0.6450878200000000   0.6602077600000000  0.0164465900000000  0.1948941000000000   0.5000000000000000  0.2843520500000000  0.1606468300000000   0.8397922400000000  0.5164465899999999  0.1948941000000000   0.0000000000000000  0.2156479500000000  0.6606468300000000   0.8413482999999999  0.2638764600000000  0.1791821900000000   0.1602077600000000  0.4835534100000000  0.6948941000000000   0.1586517000000000  0.7361235400000000  0.6791821900000000   0.8397922400000000  0.4835534100000000  0.6948941000000000   0.1586517000000000  0.2638764600000000  0.1791821900000000   0.0000000000000000  0.0381802400000000  0.1450878200000000   0.8413482999999999  0.7361235400000000  0.6791821900000000   0.0000000000000000  0.9618197600000000  0.6450878200000000   0.1602077600000000  0.5164465899999999  0.1948941000000000   0.0000000000000000  0.7843520500000000  0.1606468300000000vasp-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