# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7033b91-0a3e-469e-8a2a-c0536a42b056/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 Mg(GaO2)2 / Imma (74) / materials id 38951](https://mdr.nims.go.jp/datasets/f26b9849-21ce-4e03-b91e-6c5bc8c34ed9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  64</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 = 525.107700     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 = 525.107700     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 Ga Mg O   1.0     5.8274977400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9197256300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2606087899999991 Ga Mg O   8   4  16Direct   0.0000000000000000  0.2500000000000000  0.6354415700000000   0.5000000000000000  0.2500000000000000  0.8645584300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.1354415700000000   0.0000000000000000  0.7500000000000000  0.3645584300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0092544100000000  0.2376551300000000   0.0000000000000000  0.4907455900000000  0.2376551300000000   0.7637677300000000  0.2500000000000000  0.0002722700000000   0.2362322700000000  0.2500000000000000  0.0002722700000000   0.2637677300000000  0.2500000000000000  0.4997277300000000   0.7362322700000000  0.2500000000000000  0.4997277300000000   0.5000000000000000  0.0092544100000000  0.2623448700000000   0.5000000000000000  0.4907455900000000  0.2623448700000000   0.5000000000000000  0.5092544100000000  0.7376551300000000   0.5000000000000000  0.9907455900000000  0.7376551300000000   0.2637677300000000  0.7500000000000000  0.5002722700000000   0.7362322700000000  0.7500000000000000  0.5002722700000000   0.7637677300000000  0.7500000000000000  0.9997277300000000   0.2362322700000000  0.7500000000000000  0.9997277300000000   0.0000000000000000  0.5092544100000000  0.7623448700000000   0.0000000000000000  0.9907455900000000  0.7623448700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3     2 0.000 0.000 0.000