# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/457756f4-1490-40be-aa02-f889a15088ee/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 RbGaH2 / Pnma (62) / materials id 974682](https://mdr.nims.go.jp/datasets/ea2159e7-0518-402f-97ee-63e0e9da15c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 = 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 Rb Ga H   1.0     7.3799859100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4625329000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1944854800000009 Rb Ga H   4   4   8Direct   0.6239015100000000  0.7500000000000000  0.6718736900000000   0.1239015100000000  0.7500000000000000  0.8281263100000000   0.8760984900000000  0.2500000000000000  0.1718736900000000   0.3760984900000000  0.2500000000000000  0.3281263100000000   0.9374892200000000  0.2500000000000000  0.5353973200000000   0.4374892200000000  0.2500000000000000  0.9646026800000000   0.5625107800000000  0.7500000000000000  0.0353973200000000   0.0625107800000000  0.7500000000000000  0.4646026800000000   0.2776884500000000  0.7500000000000000  0.5196689999999999   0.8976045000000000  0.2500000000000000  0.7119754500000000   0.3976045000000000  0.2500000000000000  0.7880245500000000   0.7776884500000000  0.7500000000000000  0.9803310000000000   0.2223115500000000  0.2500000000000000  0.0196690000000000   0.6023955000000000  0.7500000000000000  0.2119754500000000   0.1023955000000000  0.7500000000000000  0.2880245500000000   0.7223115500000000  0.2500000000000000  0.4803310000000000vasp-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     4     2 0.000 0.000 0.000