# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4df77ee5-0d86-429b-9c11-c7d682c66ace/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 NaBH4 / F-43m (216) / materials id 976181](https://mdr.nims.go.jp/datasets/3ad89761-9dac-4b58-bb2c-6b72a476b3cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</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 = 414.198200     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 = 414.198200     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 B H   1.0     5.9544102299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9544102299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9544102299999997 Na B H   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3809653800000000  0.1190346200000000  0.8809653800000000   0.6190346200000000  0.1190346200000000  0.1190346200000000   0.8809653800000000  0.3809653800000000  0.1190346200000000   0.1190346200000000  0.3809653800000000  0.8809653800000000   0.3809653800000000  0.6190346200000000  0.3809653800000000   0.6190346200000000  0.6190346200000000  0.6190346200000000   0.8809653800000000  0.8809653800000000  0.6190346200000000   0.1190346200000000  0.8809653800000000  0.3809653800000000   0.8809653800000000  0.1190346200000000  0.3809653800000000   0.1190346200000000  0.1190346200000000  0.6190346200000000   0.3809653800000000  0.3809653800000000  0.6190346200000000   0.6190346200000000  0.3809653800000000  0.3809653800000000   0.8809653800000000  0.6190346200000000  0.8809653800000000   0.1190346200000000  0.6190346200000000  0.1190346200000000   0.3809653800000000  0.8809653800000000  0.1190346200000000   0.6190346200000000  0.8809653800000000  0.8809653800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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