# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7149ecdb-a867-4709-ba5f-38ad976127c0/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 / R3m (160) / materials id 753846](https://mdr.nims.go.jp/datasets/e4bbc0ed-d569-4a38-ae1a-42df2377fa1f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</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>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/POSCAR-unitcell Mg Ga O   1.0     5.8998953399999996    0.0000000000000000    0.0000000000000000    -2.9499476599999999    5.1094592399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4053005600000006 Mg Ga O   6  12  24Direct   0.6666666700000000  0.3333333300000000  0.4544803200000000   0.6666666700000000  0.3333333300000000  0.8316098400000000   0.3333333300000000  0.6666666700000000  0.7878136500000000   0.3333333300000000  0.6666666700000000  0.1649431800000000   0.0000000000000000  0.0000000000000000  0.1211469800000000   0.0000000000000000  0.0000000000000000  0.4982765100000000   0.8291448900000000  0.1708551100000000  0.6680030000000000   0.8291448900000000  0.6582897900000000  0.6680030000000000   0.3417102100000000  0.1708551100000000  0.6680030000000000   0.0000000000000000  0.0000000000000000  0.8803186000000001   0.4958115600000000  0.5041884400000001  0.0013363400000000   0.4958115600000000  0.9916231200000000  0.0013363400000000   0.0083768800000000  0.5041884400000001  0.0013363400000000   0.6666666700000000  0.3333333300000000  0.2136519300000000   0.1624782200000000  0.8375217800000000  0.3346696700000000   0.1624782200000000  0.3249564500000000  0.3346696700000000   0.6750435500000000  0.8375217800000000  0.3346696700000000   0.3333333300000000  0.6666666700000000  0.5469852700000000   0.5122031800000000  0.0244063600000000  0.7423653200000000   0.3089269800000000  0.1544634900000000  0.4090319900000000   0.5122031800000000  0.4877968200000000  0.7423653200000000   0.6666666700000000  0.3333333300000000  0.5912372699999999   0.0000000000000000  0.0000000000000000  0.7453373999999999   0.1578490000000000  0.8421510000000000  0.5886387600000000   0.3509686700000000  0.1754843300000000  0.9219720900000000   0.1578490000000000  0.3156979900000000  0.5886387600000000   0.1788698400000000  0.3577396900000000  0.0756986500000000   0.9755936400000000  0.4877968200000000  0.7423653200000000   0.1788698400000000  0.8211301600000001  0.0756986500000000   0.3333333300000000  0.6666666700000000  0.9245706000000000   0.6666666700000000  0.3333333300000000  0.0786707300000000   0.8245156700000000  0.1754843300000000  0.9219720900000000   0.0176353400000000  0.5088176700000000  0.2553054300000000   0.8245156700000000  0.6490313300000000  0.9219720900000000   0.8455365100000000  0.6910730199999999  0.4090319900000000   0.6422603099999999  0.8211301600000001  0.0756986500000000   0.8455365100000000  0.1544634900000000  0.4090319900000000   0.0000000000000000  0.0000000000000000  0.2579039400000000   0.3333333300000000  0.6666666700000000  0.4120040600000000   0.4911823300000000  0.5088176700000000  0.2553054300000000   0.6843020100000000  0.8421510000000000  0.5886387600000000   0.4911823300000000  0.9823646600000000  0.2553054300000000vasp-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     4     4     1 0.000 0.000 0.000