# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a41abd5-cb33-46f7-ac8f-9fd53f1c44b7/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 Na2Si2O5 / Pbcn (60) / materials id 16970](https://mdr.nims.go.jp/datasets/e2f25647-cec9-4f9a-bb49-71c12a9e301e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>  32</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 = 520.000000     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 O Na Si   1.0     6.4336700899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9087419299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5125079299999999 O Na Si  20   8   8Direct   0.9511854000000000  0.2617055000000000  0.0774225100000000   0.0488146000000000  0.2617055000000000  0.4225774900000000   0.4511854000000000  0.2382945000000000  0.9225774900000000   0.5488146000000000  0.2382945000000000  0.5774225100000000   0.0488146000000000  0.7382945000000001  0.9225774900000000   0.9511854000000000  0.7382945000000001  0.5774225100000000   0.5488146000000000  0.7617055000000000  0.0774225100000000   0.4511854000000000  0.7617055000000000  0.4225774900000000   0.1770816900000000  0.8798633500000000  0.1515660700000000   0.8229183099999999  0.8798633500000000  0.3484339300000000   0.6770816900000001  0.6201366500000001  0.8484339300000000   0.3229183100000000  0.6201366500000001  0.6515660700000000   0.8229183099999999  0.1201366500000000  0.8484339300000000   0.1770816900000000  0.1201366500000000  0.6515660700000000   0.3229183100000000  0.3798633500000000  0.1515660700000000   0.6770816900000001  0.3798633500000000  0.3484339300000000   0.5000000000000000  0.7621743599999999  0.2500000000000000   0.0000000000000000  0.7378256400000001  0.7500000000000000   0.5000000000000000  0.2378256400000000  0.7500000000000000   0.0000000000000000  0.2621743600000000  0.2500000000000000   0.5982347200000000  0.7633485300000000  0.5596562199999999   0.4017652800000000  0.7633485300000000  0.9403437800000000   0.0982347200000000  0.7366514700000000  0.4403437800000000   0.9017652800000000  0.7366514700000000  0.0596562200000000   0.4017652800000000  0.2366514700000000  0.4403437800000000   0.5982347200000000  0.2366514700000000  0.0596562200000000   0.9017652800000000  0.2633485300000000  0.5596562199999999   0.0982347200000000  0.2633485300000000  0.9403437800000000   0.6042397400000000  0.7034151100000000  0.3436293900000000   0.3957602600000000  0.7034151100000000  0.1563706100000000   0.1042397400000000  0.7965848900000000  0.6563706100000000   0.8957602600000000  0.7965848900000000  0.8436293900000000   0.3957602600000000  0.2965848900000000  0.6563706100000000   0.6042397400000000  0.2965848900000000  0.8436293900000000   0.8957602600000000  0.2034151100000000  0.3436293900000000   0.1042397400000000  0.2034151100000000  0.1563706100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     1 0.000 0.000 0.000