# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd02453a-6065-4b04-a72c-43f64e9c05c6/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 Mg2As2O7 / C2/m (12) / materials id 5618](https://mdr.nims.go.jp/datasets/a2f73fe7-36a1-493b-9b53-1cf889b72314)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</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/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 O Mg As   1.0     6.5098537800000003    0.0000000000000000    0.0240680500000000     0.0000000000000000    8.5742115000000005    0.0000000000000000    -1.0754352899999999    0.0000000000000000    4.6559950700000003 O Mg As  14   4   4Direct   0.7648597500000001  0.8354572400000000  0.2913331700000000   0.2351402500000000  0.8354572400000000  0.7086668300000001   0.2351402500000000  0.1645427600000000  0.7086668300000001   0.7648597500000001  0.1645427600000000  0.2913331700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5946668200000000  0.0000000000000000  0.7746859600000000   0.4053331800000000  0.0000000000000000  0.2253140400000000   0.2648597500000000  0.3354572400000000  0.2913331700000000   0.7351402499999999  0.3354572400000000  0.7086668300000001   0.7351402499999999  0.6645427600000000  0.7086668300000001   0.2648597500000000  0.6645427600000000  0.2913331700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0946668200000000  0.5000000000000000  0.7746859600000000   0.9053331800000000  0.5000000000000000  0.2253140400000000   0.5000000000000000  0.8100179000000001  0.5000000000000000   0.5000000000000000  0.1899821000000000  0.5000000000000000   0.0000000000000000  0.3100179000000000  0.5000000000000000   0.0000000000000000  0.6899820999999999  0.5000000000000000   0.7622956200000000  0.0000000000000000  0.1002296900000000   0.2377043800000000  0.0000000000000000  0.8997703100000000   0.2622956200000000  0.5000000000000000  0.1002296900000000   0.7377043800000000  0.5000000000000000  0.8997703100000000vasp-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     2     4 0.000 0.000 0.000