# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbb5a1ae-f49f-4ab9-855e-39b19b086322/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 Na10Be4Si4O17 / P-43m (215) / materials id 555606](https://mdr.nims.go.jp/datasets/6709e44f-d007-4982-94a4-a8dd27b5a6c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  17</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Na Be Si O   1.0     7.2857478599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2857478599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2857478599999999 Na Be Si O  10   4   4  17Direct   0.3405274700000000  0.6594725299999999  0.3405274700000000   0.6594725299999999  0.6594725299999999  0.6594725299999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6594725299999999  0.3405274700000000  0.3405274700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3405274700000000  0.3405274700000000  0.6594725299999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8671284000000000  0.8671284000000000  0.8671284000000000   0.1328716000000000  0.8671284000000000  0.1328716000000000   0.8671284000000000  0.1328716000000000  0.1328716000000000   0.1328716000000000  0.1328716000000000  0.8671284000000000   0.7797578300000000  0.7797578300000000  0.2202421700000000   0.2202421700000000  0.2202421700000000  0.2202421700000000   0.7797578300000000  0.2202421700000000  0.7797578300000000   0.2202421700000000  0.7797578300000000  0.7797578300000000   0.2611922000000000  0.9992231000000000  0.2611922000000000   0.3473850200000000  0.6526149800000001  0.6526149800000001   0.9992231000000000  0.7388078000000000  0.7388078000000000   0.7388078000000000  0.9992231000000000  0.7388078000000000   0.0007769000000000  0.2611922000000000  0.7388078000000000   0.9992231000000000  0.2611922000000000  0.2611922000000000   0.2611922000000000  0.2611922000000000  0.9992231000000000   0.6526149800000001  0.6526149800000001  0.3473850200000000   0.7388078000000000  0.2611922000000000  0.0007769000000000   0.7388078000000000  0.7388078000000000  0.9992231000000000   0.2611922000000000  0.0007769000000000  0.7388078000000000   0.6526149800000001  0.3473850200000000  0.6526149800000001   0.3473850200000000  0.3473850200000000  0.3473850200000000   0.0007769000000000  0.7388078000000000  0.2611922000000000   0.7388078000000000  0.0007769000000000  0.2611922000000000   0.2611922000000000  0.7388078000000000  0.0007769000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     3 0.000 0.000 0.000