# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/426576df-2db4-48c6-bbd3-cd362327d30a/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 Mg3As2 / Ia-3 (206) / materials id 1990](https://mdr.nims.go.jp/datasets/258cf98b-d776-4c5f-a0c6-27ff8ca5a926)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As   1.0    12.3475509900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3475509900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3475509900000002 Mg As  48  32Direct   0.6293900500000000  0.3955337000000000  0.6362201700000000   0.6293900500000000  0.6044663000000000  0.8637798300000000   0.8706099500000000  0.3955337000000000  0.3637798300000000   0.8637798300000000  0.3706099500000000  0.8955337000000000   0.6044663000000000  0.8637798300000000  0.6293900500000000   0.8955337000000000  0.8637798300000000  0.3706099500000000   0.6362201700000000  0.6293900500000000  0.3955337000000000   0.3955337000000000  0.6362201700000000  0.6293900500000000   0.8637798300000000  0.6293900500000000  0.6044663000000000   0.1044663000000000  0.6362201700000000  0.3706099500000000   0.6362201700000000  0.3706099500000000  0.1044663000000000   0.8706099500000000  0.6044663000000000  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0.8637798300000000  0.8706099500000000   0.8637798300000000  0.8706099500000000  0.1044663000000000   0.6044663000000000  0.6362201700000000  0.1293900500000000   0.8955337000000000  0.6362201700000000  0.8706099500000000   0.0000000000000000  0.2500000000000000  0.7728323200000000   0.7500000000000000  0.2728323200000000  0.5000000000000000   0.7728323200000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.2271676800000000  0.5000000000000000   0.2271676800000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.7271676800000000   0.0000000000000000  0.7500000000000000  0.2271676800000000   0.2500000000000000  0.7271676800000000  0.5000000000000000   0.2271676800000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.7728323200000000  0.5000000000000000   0.7728323200000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.2728323200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.2728323200000000   0.2500000000000000  0.7728323200000000  0.0000000000000000   0.2728323200000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.7271676800000000  0.0000000000000000   0.7271676800000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.2271676800000000   0.5000000000000000  0.2500000000000000  0.7271676800000000   0.7500000000000000  0.2271676800000000  0.0000000000000000   0.7271676800000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.2728323200000000  0.0000000000000000   0.2728323200000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.7728323200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000