# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3925a53-ed4e-4d5b-8b16-46140e0c6a27/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 / Cm (8) / materials id 35712](https://mdr.nims.go.jp/datasets/34ee0475-116c-42a6-8c13-977af4538be9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 = 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 Ga Mg O   1.0    10.1396544399999993    0.0000000000000000   -0.0007770100000000     0.0000000000000000    5.9165364000000000    0.0000000000000000    -0.0237564100000000    0.0000000000000000   14.3371153800000002 Ga Mg O  24  12  48Direct   0.9935806200000000  0.0000000000000000  0.3795989600000000   0.4182294000000000  0.7470797300000001  0.1676387200000000   0.5002443500000000  0.5000000000000000  0.0046078500000000   0.9182294000000000  0.7529202699999999  0.1676387200000000   0.7501839800000000  0.7498945400000000  0.4994349700000000   0.8261735800000000  0.5000000000000000  0.7088930000000000   0.7501839800000000  0.2501054600000000  0.4994349700000000   0.0841175900000000  0.7470766700000000  0.8316928600000000   0.6741145300000000  0.0000000000000000  0.2881648000000000   0.5841175900000000  0.7529233300000000  0.8316928600000000   0.5068797700000001  0.5000000000000000  0.6213502100000000   0.8402970300000000  0.5000000000000000  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0.0865799800000000   0.5708996700000000  0.2701040500000000  0.0865799800000000   0.4969566000000000  0.5000000000000000  0.2487296700000000   0.3455699300000000  0.5000000000000000  0.0878995500000000   0.4085043900000000  0.2404906600000000  0.4212175000000000   0.4964608600000000  0.0000000000000000  0.2450687900000000   0.2589124600000000  0.2415171400000000  0.2457151000000000   0.3290314200000000  0.0000000000000000  0.5771751199999999   0.9085043900000001  0.2595093400000000  0.4212175000000000   0.3372605600000000  0.0000000000000000  0.0895093000000000   0.1720930400000000  0.0000000000000000  0.4215080900000000   0.2589124600000000  0.7584828600000000  0.2457151000000000   0.2427405400000000  0.7430368800000000  0.7528840500000000   0.3288260500000000  0.5000000000000000  0.5790381800000000   0.5917908000000001  0.2409774500000000  0.5792821400000000   0.2427405400000000  0.2569631200000000  0.7528840500000000   0.1594477400000000  0.5000000000000000  0.9031603400000000   0.1712762000000000  0.5000000000000000  0.4215009200000000   0.0022333200000000  0.5000000000000000  0.7529210100000000   0.0917908000000000  0.2590225500000000  0.5792821400000000   0.1592098900000000  0.0000000000000000  0.9152263700000000   0.9250204100000000  0.2356233700000000  0.9156087500000000   0.0049989600000000  0.0000000000000000  0.7556296200000000   0.4250204100000000  0.2643766300000000  0.9156087500000000vasp-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     2     3     1 0.000 0.000 0.000