# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d90f3d6f-637b-4cc1-971b-f909d4ce9fba/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 Cd(GaO2)2 / Fd-3m (227) / materials id 3443](https://mdr.nims.go.jp/datasets/a53142df-6173-44c6-8afb-476decd8c496)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 O Ga Cd   1.0     8.6363567200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6363567200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6363567200000002 O Ga Cd  32  16   8Direct   0.1429617100000000  0.3570382900000000  0.1429617100000000   0.8929617100000000  0.3929617100000000  0.3929617100000000   0.1070382900000000  0.6070382900000000  0.3929617100000000   0.8929617100000000  0.6070382900000000  0.6070382900000000   0.6429617100000000  0.6429617100000000  0.3570382900000000   0.8570382900000000  0.6429617100000000  0.1429617100000000   0.6070382900000000  0.8929617100000000  0.6070382900000000   0.8570382900000000  0.8570382900000000  0.3570382900000000   0.1429617100000000  0.8570382900000000  0.6429617100000000   0.8929617100000000  0.8929617100000000  0.8929617100000000   0.1070382900000000  0.1070382900000000  0.8929617100000000   0.8929617100000000  0.1070382900000000  0.1070382900000000   0.6429617100000000  0.1429617100000000  0.8570382900000000   0.8570382900000000  0.1429617100000000  0.6429617100000000   0.6070382900000000  0.3929617100000000  0.1070382900000000   0.8570382900000000  0.3570382900000000  0.8570382900000000   0.6429617100000000  0.3570382900000000  0.6429617100000000   0.3929617100000000  0.3929617100000000  0.8929617100000000   0.6070382900000000  0.6070382900000000  0.8929617100000000   0.3929617100000000  0.6070382900000000  0.1070382900000000   0.1429617100000000  0.6429617100000000  0.8570382900000000   0.3570382900000000  0.6429617100000000  0.6429617100000000   0.1070382900000000  0.8929617100000000  0.1070382900000000   0.3570382900000000  0.8570382900000000  0.8570382900000000   0.6429617100000000  0.8570382900000000  0.1429617100000000   0.3929617100000000  0.8929617100000000  0.3929617100000000   0.6070382900000000  0.1070382900000000  0.3929617100000000   0.3929617100000000  0.1070382900000000  0.6070382900000000   0.1429617100000000  0.1429617100000000  0.3570382900000000   0.3570382900000000  0.1429617100000000  0.1429617100000000   0.1070382900000000  0.3929617100000000  0.6070382900000000   0.3570382900000000  0.3570382900000000  0.3570382900000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000