# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35b73ec5-2c92-4120-9cbd-00952b92244b/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 Mg4Nb2O9 / P-3c1 (165) / materials id 17841](https://mdr.nims.go.jp/datasets/7da24498-8d8b-4454-a0b2-bba37eb80b97)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Mg Nb   1.0     5.1809634300000003    0.0000000000000000    0.0000000000000000    -2.5904817200000001    4.4868459500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0381574699999998 O Mg Nb  18   8   4Direct   0.3197883800000000  0.3493400000000000  0.9156388800000000   0.6506600000000000  0.9704483800000000  0.9156388800000000   0.0295516200000000  0.6802116200000000  0.9156388800000000   0.3493400000000000  0.3197883800000000  0.5843611200000001   0.9704483800000000  0.6506600000000000  0.5843611200000001   0.6802116200000000  0.0295516200000000  0.5843611200000001   0.6802116200000000  0.6506600000000000  0.0843611200000000   0.3493400000000000  0.0295516200000000  0.0843611200000000   0.9704483800000000  0.3197883800000000  0.0843611200000000   0.6506600000000000  0.6802116200000000  0.4156388800000000   0.0295516200000000  0.3493400000000000  0.4156388800000000   0.3197883800000000  0.9704483800000000  0.4156388800000000   0.2898644500000000  0.2898644500000000  0.2500000000000000   0.7101355499999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7101355499999999  0.2500000000000000   0.7101355499999999  0.7101355499999999  0.7500000000000000   0.2898644500000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2898644500000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5167743100000000   0.6666666700000000  0.3333333300000000  0.9832256900000000   0.6666666700000000  0.3333333300000000  0.4832256900000000   0.3333333300000000  0.6666666700000000  0.0167743100000000   0.3333333300000000  0.6666666700000000  0.3082888100000000   0.6666666700000000  0.3333333300000000  0.1917111900000000   0.6666666700000000  0.3333333300000000  0.6917111899999999   0.3333333300000000  0.6666666700000000  0.8082888100000000   0.0000000000000000  0.0000000000000000  0.3581485500000000   0.0000000000000000  0.0000000000000000  0.1418514500000000   0.0000000000000000  0.0000000000000000  0.6418514500000000   0.0000000000000000  0.0000000000000000  0.8581485500000000vasp-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