# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cb06b95-c4d3-424e-8762-bcfbe138c6cd/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 Na2BeH4 / P2_1/m (11) / materials id 568987](https://mdr.nims.go.jp/datasets/7cabfccf-f3ed-4d08-a682-c59fee934f45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Be H   1.0     4.9273907699999997    0.0000000000000000   -0.2343418800000000     0.0000000000000000    4.8934160300000000    0.0000000000000000    -1.2987245599999999    0.0000000000000000    6.4272602900000004 Na Be H   4   2   8Direct   0.2189025600000000  0.7500000000000000  0.5319591400000000   0.7810974400000000  0.2500000000000000  0.4680408600000000   0.7293353499999999  0.2500000000000000  0.9472227800000000   0.2706646500000000  0.7500000000000000  0.0527772200000000   0.7883096700000000  0.7500000000000000  0.7162154300000000   0.2116903300000000  0.2500000000000000  0.2837845700000000   0.4196493000000000  0.2500000000000000  0.1605646300000000   0.3302326000000000  0.2500000000000000  0.5085158599999999   0.0312809800000000  0.4830626400000000  0.2343939900000000   0.5803507000000000  0.7500000000000000  0.8394353700000000   0.0312809800000000  0.0169373600000000  0.2343939900000000   0.9687190200000000  0.9830626400000000  0.7656060099999999   0.9687190200000000  0.5169373600000000  0.7656060099999999   0.6697674000000000  0.7500000000000000  0.4914841400000000vasp-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     4     4     3 0.000 0.000 0.000