# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/888b5e30-36d7-41be-a199-7c7430b0a94d/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 NaGaH4 / Cmcm (63) / materials id 23918](https://mdr.nims.go.jp/datasets/d5ad8e30-0646-489d-bfb7-80683180a4ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 = 367.498300     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 H Na Ga   1.0     6.7892836599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1962338900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9510908599999999 H Na Ga  16   4   4Direct   0.6880872300000000  0.5036242700000000  0.7500000000000000   0.3119127700000000  0.4963757300000000  0.2500000000000000   0.3119127700000000  0.5036242700000000  0.7500000000000000   0.6880872300000000  0.4963757300000000  0.2500000000000000   0.0000000000000000  0.6886483000000000  0.4312458400000000   0.0000000000000000  0.3113517000000000  0.9312458400000000   0.0000000000000000  0.6886483000000000  0.0687541600000000   0.0000000000000000  0.3113517000000000  0.5687541600000000   0.1880872300000000  0.0036242700000000  0.7500000000000000   0.8119127700000000  0.9963757300000000  0.2500000000000000   0.8119127700000000  0.0036242700000000  0.7500000000000000   0.1880872300000000  0.9963757300000000  0.2500000000000000   0.5000000000000000  0.1886483000000000  0.4312458400000000   0.5000000000000000  0.8113517000000000  0.9312458400000000   0.5000000000000000  0.1886483000000000  0.0687541600000000   0.5000000000000000  0.8113517000000000  0.5687541600000000   0.0000000000000000  0.3420796900000000  0.2500000000000000   0.0000000000000000  0.6579203100000000  0.7500000000000000   0.5000000000000000  0.8420796900000000  0.2500000000000000   0.5000000000000000  0.1579203100000000  0.7500000000000000   0.0000000000000000  0.8436818500000001  0.2500000000000000   0.0000000000000000  0.1563181500000000  0.7500000000000000   0.5000000000000000  0.3436818500000000  0.2500000000000000   0.5000000000000000  0.6563181499999999  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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