# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5549a0d2-78ea-4c10-82cf-6a8c9491b7e5/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 Na4BeAlSi4ClO12 / I-4 (82) / materials id 23151](https://mdr.nims.go.jp/datasets/a5030b08-30d2-4535-befa-e9310515c95a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   2</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Be O Na Al Si Cl   1.0     8.6517187100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6517187100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9085972099999999 Be O Na Al Si Cl   2  24   8   2   8   2Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1521514200000000  0.4604872400000000  0.8505276900000001   0.3491866900000000  0.3667714700000000  0.0598888500000000   0.6332285300000000  0.3491866900000000  0.9401111500000000   0.9604872400000000  0.3478485800000000  0.6494723099999999   0.3478485800000000  0.0395127600000000  0.3505276900000000   0.1508133100000000  0.1332285300000000  0.5598888500000000   0.5395127600000000  0.1521514200000000  0.1494723100000000   0.3524874000000000  0.9211585000000000  0.6377326700000000   0.4211585000000000  0.1475126000000000  0.8622673300000000   0.0788415000000000  0.3524874000000000  0.3622673300000000   0.1475126000000000  0.5788415000000000  0.1377326700000000   0.8667714700000000  0.1508133100000000  0.4401111500000000   0.6521514200000000  0.9604872400000000  0.3505276900000000   0.8491866900000000  0.8667714700000000  0.5598888500000000   0.1332285300000000  0.8491866900000000  0.4401111500000000   0.4604872400000000  0.8478485800000000  0.1494723100000000   0.8478485800000000  0.5395127600000000  0.8505276900000001   0.6508133100000000  0.6332285300000000  0.0598888500000000   0.0395127600000000  0.6521514200000000  0.6494723099999999   0.8524874000000000  0.4211585000000000  0.1377326700000000   0.9211585000000000  0.6475126000000000  0.3622673300000000   0.5788415000000000  0.8524874000000000  0.8622673300000000   0.6475126000000000  0.0788415000000000  0.6377326700000000   0.3667714700000000  0.6508133100000000  0.9401111500000000   0.6535054300000001  0.6972348100000000  0.3187516800000000   0.3464945700000000  0.3027651900000000  0.3187516800000000   0.1972348100000000  0.8464945699999999  0.1812483200000000   0.8027651900000000  0.1535054300000000  0.1812483200000000   0.1535054300000000  0.1972348100000000  0.8187516800000000   0.8464945699999999  0.8027651900000000  0.8187516800000000   0.6972348100000000  0.3464945700000000  0.6812483200000000   0.3027651900000000  0.6535054300000001  0.6812483200000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.4862244100000000  0.2460595700000000  0.0042046500000000   0.2460595700000000  0.5137755899999998  0.9957953500000000   0.0137755900000000  0.2539404300000000  0.5042046499999999   0.2539404300000000  0.9862244100000001  0.4957953500000000   0.9862244100000001  0.7460595700000000  0.5042046499999999   0.7460595700000000  0.0137755900000000  0.4957953500000000   0.5137755899999998  0.7539404300000000  0.0042046500000000   0.7539404300000000  0.4862244100000000  0.9957953500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2     2     2 0.000 0.000 0.000