# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff4f7657-9327-4f5a-a154-6bec4e6c7a65/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 Ga(HO)3 / R-3 (148) / materials id 626729](https://mdr.nims.go.jp/datasets/75cd099e-e376-4e15-80a1-c881f116cccd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/POSCAR-unitcell Ga H O   1.0    10.5034177399999997    0.0000000000000000    0.0000000000000000    -5.2517088699999999    9.0962265900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3581682500000003 Ga H O  12  36  36Direct   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.6339273599999999  0.7268169799999999  0.1844661100000000   0.4752612300000000  0.2558649000000000  0.5601920400000000   0.5247387700000000  0.7441351000000000  0.4398079600000000   0.3660726400000000  0.2731830200000000  0.8155338900000000   0.2404437200000000  0.3005940300000000  0.4822005600000000   0.8860629900000000  0.8085945600000000  0.7731412900000000   0.1139370100000000  0.1914054400000000  0.2268587100000000   0.7595562800000000  0.6994059699999999  0.5177994400000000   0.4108017700000000  0.5527296600000000  0.8935253700000000   0.6065163499999999  0.5737770500000000  0.8511327800000000   0.3934836500000000  0.4262229500000000  0.1488672200000000   0.5891982300000000  0.4472703400000000  0.1064746300000000   0.3005940300000000  0.0601503100000000  0.5177994400000000   0.1419278900000000  0.5891982300000000  0.8935253700000000   0.1914054400000000  0.0774684300000000  0.7731412900000000   0.0327393100000000  0.6065163499999999  0.1488672200000000   0.9071103800000000  0.6339273599999999  0.8155338900000000   0.5527296600000000  0.1419278900000000  0.1064746300000000   0.7806036700000000  0.5247387700000000  0.5601920400000000   0.4262229500000000  0.0327393100000000  0.8511327800000000   0.0774684300000000  0.8860629900000000  0.2268587100000000   0.2731830200000000  0.9071103800000000  0.1844661100000000   0.0601503100000000  0.7595562800000000  0.4822005600000000   0.2558649000000000  0.7806036700000000  0.4398079600000000   0.9672606900000000  0.3934836500000000  0.8511327800000000   0.8085945600000000  0.9225315700000000  0.2268587100000000   0.8580721099999999  0.4108017700000000  0.1064746300000000   0.6994059699999999  0.9398496900000000  0.4822005600000000   0.5737770500000000  0.9672606900000000  0.1488672200000000   0.2193963300000000  0.4752612300000000  0.4398079600000000   0.4472703400000000  0.8580721099999999  0.8935253700000000   0.0928896200000000  0.3660726400000000  0.1844661100000000   0.7441351000000000  0.2193963300000000  0.5601920400000000   0.9398496900000000  0.2404437200000000  0.5177994400000000   0.7268169799999999  0.0928896200000000  0.8155338900000000   0.9225315700000000  0.1139370100000000  0.7731412900000000   0.7272122999999999  0.7779161900000000  0.0964114700000000   0.5154115200000000  0.3452981100000000  0.6577465100000000   0.4845884800000000  0.6547018900000000  0.3422534900000000   0.2727877000000000  0.2220838100000000  0.9035885299999999   0.2826294400000000  0.3938789700000000  0.5702552000000001   0.8367800900000000  0.8487448600000000  0.6755868199999999   0.1632199100000000  0.1512551400000000  0.3244131800000000   0.7173705600000000  0.6061210299999999  0.4297448000000000   0.3213685600000000  0.5034467600000000  0.9910798500000000   0.5554171400000000  0.6159627700000000  0.7630781300000000   0.4445828600000000  0.3840372300000000  0.2369218700000000   0.6786314400000000  0.4965532400000000  0.0089201500000000   0.3938789700000000  0.1112495300000000  0.4297448000000000   0.1820781900000000  0.6786314400000000  0.9910798500000000   0.1512551400000000  0.9880352200000000  0.6755868199999999   0.9394543700000000  0.5554171400000000  0.2369218700000000   0.9492961100000000  0.7272122999999999  0.9035885299999999   0.5034467600000000  0.1820781900000000  0.0089201500000000   0.8298865800000000  0.4845884800000000  0.6577465100000000   0.3840372300000000  0.9394543700000000  0.7630781300000000   0.9880352200000000  0.8367800900000000  0.3244131800000000   0.2220838100000000  0.9492961100000000  0.0964114700000000   0.1112495300000000  0.7173705600000000  0.5702552000000001   0.3452981100000000  0.8298865800000000  0.3422534900000000   0.0605456300000000  0.4445828600000000  0.7630781300000000   0.8487448600000000  0.0119647800000000  0.3244131800000000   0.8179218100000000  0.3213685600000000  0.0089201500000000   0.6061210299999999  0.8887504700000000  0.5702552000000001   0.6159627700000000  0.0605456300000000  0.2369218700000000   0.1701134200000000  0.5154115200000000  0.3422534900000000   0.4965532400000000  0.8179218100000000  0.9910798500000000   0.0507038900000000  0.2727877000000000  0.0964114700000000   0.6547018900000000  0.1701134200000000  0.6577465100000000   0.8887504700000000  0.2826294400000000  0.4297448000000000   0.7779161900000000  0.0507038900000000  0.9035885299999999   0.0119647800000000  0.1632199100000000  0.6755868199999999vasp-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     2     2     3 0.000 0.000 0.000