# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79ec3343-ded1-4ff2-9bcb-2f2513f12057/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 Na6Si2Se7 / C2/c (15) / materials id 16961](https://mdr.nims.go.jp/datasets/bf13d321-791d-420c-8927-d498ffd529d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na Si Se   1.0     9.2877892000000006    0.0000000000000000    0.0157083600000000     0.0000000000000000   10.7799243100000002    0.0000000000000000    -3.9421127500000002    0.0000000000000000   15.1984598399999999 Na Si Se  24   8  28Direct   0.5000000000000000  0.9163018600000000  0.7500000000000000   0.5000000000000000  0.0836981400000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6223512200000000  0.3545379700000000  0.5745167500000000   0.3776487800000000  0.3545379700000000  0.9254832500000000   0.3776487800000000  0.6454620300000000  0.4254832500000000   0.6223512200000000  0.6454620300000000  0.0745167500000000   0.7273487100000000  0.2196727400000000  0.8587982700000000   0.2726512900000000  0.2196727400000000  0.6412017300000000   0.2726512900000000  0.7803272600000000  0.1412017300000000   0.7273487100000000  0.7803272600000000  0.3587982700000000   0.0000000000000000  0.4163018600000000  0.7500000000000000   0.0000000000000000  0.5836981400000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1223512200000000  0.8545379700000000  0.5745167500000000   0.8776487800000000  0.8545379700000000  0.9254832500000000   0.8776487800000000  0.1454620300000000  0.4254832500000000   0.1223512200000000  0.1454620300000000  0.0745167500000000   0.2273487100000000  0.7196727400000000  0.8587982700000000   0.7726512900000000  0.7196727400000000  0.6412017300000000   0.7726512900000000  0.2803272600000000  0.1412017300000000   0.2273487100000000  0.2803272600000000  0.3587982700000000   0.8431888400000001  0.0799668800000000  0.6395832699999999   0.1568111600000000  0.0799668800000000  0.8604167300000000   0.8431888400000001  0.9200331200000000  0.1395832700000000   0.1568111600000000  0.9200331200000000  0.3604167300000000   0.3431888400000000  0.5799668800000000  0.6395832699999999   0.6568111599999999  0.5799668800000000  0.8604167300000000   0.3431888400000000  0.4200331200000000  0.1395832700000000   0.6568111599999999  0.4200331200000000  0.3604167300000000   0.5000000000000000  0.4627115000000000  0.7500000000000000   0.5000000000000000  0.5372884999999998  0.2500000000000000   0.4481427400000000  0.7552598500000001  0.6043161500000001   0.5518572600000000  0.7552598500000001  0.8956838499999999   0.5518572600000000  0.2447401500000000  0.3956838500000000   0.4481427400000000  0.2447401500000000  0.1043161500000000   0.8063260500000000  0.9337950000000000  0.5311761200000000   0.1936739500000000  0.9337950000000000  0.9688238800000000   0.1936739500000000  0.0662050000000000  0.4688238800000000   0.8063260500000000  0.0662050000000000  0.0311761200000000   0.6291860000000000  0.1242712600000000  0.6788842500000001   0.3708140000000000  0.1242712600000000  0.8211157500000000   0.3708140000000000  0.8757287400000000  0.3211157500000000   0.6291860000000000  0.8757287400000000  0.1788842500000000   0.0000000000000000  0.9627115000000001  0.7500000000000000   0.0000000000000000  0.0372885000000000  0.2500000000000000   0.9481427400000000  0.2552598500000000  0.6043161500000001   0.0518572600000000  0.2552598500000000  0.8956838499999999   0.0518572600000000  0.7447401499999999  0.3956838500000000   0.9481427400000000  0.7447401499999999  0.1043161500000000   0.3063260500000000  0.4337950000000000  0.5311761200000000   0.6936739500000000  0.4337950000000000  0.9688238800000000   0.6936739500000000  0.5662050000000001  0.4688238800000000   0.3063260500000000  0.5662050000000001  0.0311761200000000   0.1291860000000000  0.6242712600000000  0.6788842500000001   0.8708140000000000  0.6242712600000000  0.8211157500000000   0.8708140000000000  0.3757287400000000  0.3211157500000000   0.1291860000000000  0.3757287400000000  0.1788842500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1 0.000 0.000 0.000