# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8905eb0-8fdf-41f3-b86f-3f65ba8e6305/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 Na2MgSiO4 / Pc (7) / materials id 6406](https://mdr.nims.go.jp/datasets/a0f46339-687f-4d36-9d03-20d5e099fb80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Na Mg Si   1.0     5.2768342099999996    0.0000000000000000   -0.0002283900000000     0.0000000000000000    5.5202273300000000    0.0000000000000000    -5.2548619600000004    0.0000000000000000    6.9926422300000004 O Na Mg Si   8   4   2   2Direct   0.6958889900000000  0.2098163700000000  0.5588157700000000   0.6958889900000000  0.7901836300000000  0.0588157700000000   0.0198771500000000  0.1559576300000000  0.9440691200000000   0.0198771500000000  0.8440423699999999  0.4440691200000000   0.4099658200000000  0.7121673100000000  0.2234567900000000   0.8519299900000000  0.3985861400000000  0.2821669800000000   0.8519299900000000  0.6014138600000001  0.7821669800000000   0.4099658200000000  0.2878326900000000  0.7234567900000000   0.2624104100000000  0.6684046900000000  0.7502810799999999   0.5144425300000000  0.8167421000000000  0.5057040100000000   0.2624104100000000  0.3315953100000000  0.2502810800000000   0.5144425300000000  0.1832579000000000  0.0057040100000000   0.9987305800000000  0.8146672400000000  0.9995829800000000   0.9987305800000000  0.1853327600000000  0.4995829800000000   0.7472745500000000  0.6867609200000000  0.2523732500000000   0.7472745500000000  0.3132390800000000  0.7523732500000000vasp-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     5     4     3 0.000 0.000 0.000