# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fa93ef4-9977-493a-811f-437b66f0ee90/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 Ga2H6(SeO4)3 / R3c (161) / materials id 542464](https://mdr.nims.go.jp/datasets/9f7b0cab-a371-4637-91bc-1a4adcd61418)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 18Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 36H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 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 Se O H 1.0 9.2106064100000005 0.0000000000000000 0.0000000000000000 -4.6053031899999999 7.9766191199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 19.6427175900000002 Ga Se O H 12 18 72 36Direct 0.3333333300000000 0.6666666700000000 0.7868403700000000 0.3333333300000000 0.6666666700000000 0.2868403700000000 0.3333333300000000 0.6666666700000000 0.0284723900000000 0.3333333300000000 0.6666666700000000 0.5284723900000000 0.0000000000000000 0.0000000000000000 0.1201737000000000 0.0000000000000000 0.0000000000000000 0.6201737000000000 0.0000000000000000 0.0000000000000000 0.3618057200000000 0.0000000000000000 0.0000000000000000 0.8618057200000000 0.6666666700000000 0.3333333300000000 0.4535070400000000 0.6666666700000000 0.3333333300000000 0.9535070400000000 0.6666666700000000 0.3333333300000000 0.6951390600000000 0.6666666700000000 0.3333333300000000 0.1951390600000000 0.5021222100000000 0.9431096700000000 0.4085346600000000 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0.4460113000000000 0.8024320600000000 0.9202207500000000 0.1126779600000000 0.9690987300000000 0.8873220400000000 0.8075428000000000 0.9690987300000000 0.1924572000000000 0.0797792500000000 0.9690987300000000vasp-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 1 0.000 0.000 0.000