# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8fec594-ae56-452e-9aa9-2ac6c3d065f2/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 BeSiN2 / Pna2_1 (33) / materials id 7913](https://mdr.nims.go.jp/datasets/b2687f5a-b1c2-4631-a3ab-91e7d9900498)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be N Si   1.0     4.9755251400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7443942400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6755852100000004 Be N Si   4   8   4Direct   0.0830069300000000  0.6251725200000000  0.9998587500000000   0.9169930700000000  0.3748274800000000  0.4998587500000000   0.4169930700000000  0.1251725200000000  0.4998587500000000   0.5830069300000000  0.8748274800000000  0.9998587500000000   0.5836471400000001  0.8729019600000000  0.3781058500000000   0.0798813400000000  0.1230282000000000  0.3747994000000000   0.4163528600000000  0.1270980400000000  0.8781058500000000   0.9163528600000000  0.3729019600000000  0.8781058500000000   0.4201186600000000  0.6230282000000000  0.8747994000000000   0.9201186600000000  0.8769718000000000  0.8747994000000000   0.5798813400000000  0.3769718000000000  0.3747994000000000   0.0836471400000000  0.6270980400000000  0.3781058500000000   0.0855634800000000  0.1250626700000000  0.9992360000000000   0.5855634800000000  0.3749373300000000  0.9992360000000000   0.4144365200000000  0.6250626699999999  0.4992360000000000   0.9144365200000000  0.8749373300000001  0.4992360000000000vasp-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     4     3     4 0.000 0.000 0.000