# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4f4135d-15b1-4d14-8541-b42ae3e2d779/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 BaGa2(GeO4)2 / C2/c (15) / materials id 542459](https://mdr.nims.go.jp/datasets/b9f5229f-1ba3-4b8f-8c8b-f57798ccebf3)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 16Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Ba Ge Ga O 1.0 13.8401070900000001 0.0000000000000000 -0.0322628500000000 0.0000000000000000 13.5628910299999994 0.0000000000000000 -1.7150520400000000 0.0000000000000000 8.7647346600000002 Ba Ge Ga O 8 16 16 64Direct 0.8156414700000000 0.2500161200000000 0.2922243900000000 0.1843585300000000 0.2500161200000000 0.2077756100000000 0.6843585300000000 0.2499838800000000 0.7077756100000000 0.3156414700000000 0.2499838800000000 0.7922243900000000 0.3156414700000000 0.7500161200000000 0.2922243900000000 0.6843585300000000 0.7500161200000000 0.2077756100000000 0.1843585300000000 0.7499838800000000 0.7077756100000000 0.8156414700000000 0.7499838800000000 0.7922243900000000 0.3582929400000000 0.9291495200000000 0.6036643600000000 0.1417070600000000 0.4291495200000000 0.8963356400000000 0.1417070600000000 0.5708504800000000 0.3963356400000000 0.3582929400000000 0.0708504800000000 0.1036643600000000 0.4230991500000000 0.3650114700000000 0.4821141200000000 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0.5491678900000000 0.3530829200000000 0.8751881200000000 0.7799022799999999 0.1469170800000000 0.3751881200000000 0.7200977200000001 0.1469170800000000 0.6248118800000000 0.2200977200000000 0.3530829200000000 0.1248118800000000 0.2799022800000000 0.3534586600000000 0.3774541000000000 0.2972842500000000 0.1465413400000000 0.8774541000000000 0.2027157500000000 0.1465413400000000 0.1225459000000000 0.7027157500000000 0.3534586600000000 0.6225459000000000 0.7972842500000000 0.3700323800000000 0.0566290100000000 0.6136863900000000 0.1299676200000000 0.5566290100000000 0.8863136100000000 0.1299676200000000 0.4433709900000000 0.3863136100000000 0.3700323800000000 0.9433709900000000 0.1136863900000000 0.3796268600000000 0.5644926000000000 0.1205102400000000 0.1203731400000000 0.0644926000000000 0.3794897600000000 0.1203731400000000 0.9355074000000000 0.8794897600000000 0.3796268600000000 0.4355074000000000 0.6205102400000000 0.9421799600000000 0.3770541200000000 0.5009636600000000 0.0578200400000000 0.3770541200000000 0.9990363400000000 0.5578200400000000 0.1229458800000000 0.4990363400000000 0.4421799600000000 0.1229458800000000 0.0009636600000000 0.4492098100000000 0.3706834100000000 0.0050334100000000 0.5507901900000001 0.3706834100000000 0.4949665900000000 0.0507901900000000 0.1293165900000000 0.9949665900000000 0.9492098100000000 0.1293165900000000 0.5050334100000000 0.7485146700000000 0.3779052400000000 0.4972442600000000 0.7514853300000000 0.8779052400000000 0.0027557400000000 0.7514853300000000 0.1220947600000000 0.5027557400000000 0.7485146700000000 0.6220947600000000 0.9972442600000000 0.3952772600000000 0.7515187100000000 0.0491678900000000 0.6047227399999999 0.7515187100000000 0.4508321100000000 0.1047227400000000 0.7484812900000000 0.9508321100000000 0.8952772600000000 0.7484812900000000 0.5491678900000000 0.8530829200000000 0.3751881200000000 0.7799022799999999 0.6469170799999999 0.8751881200000000 0.7200977200000001 0.6469170799999999 0.1248118800000000 0.2200977200000000 0.8530829200000000 0.6248118800000000 0.2799022800000000 0.8534586600000000 0.8774541000000000 0.2972842500000000 0.6465413400000000 0.3774541000000000 0.2027157500000000 0.6465413400000000 0.6225459000000000 0.7027157500000000 0.8534586600000000 0.1225459000000000 0.7972842500000000 0.8700323800000000 0.5566290100000000 0.6136863900000000 0.6299676200000000 0.0566290100000000 0.8863136100000000 0.6299676200000000 0.9433709900000000 0.3863136100000000 0.8700323800000000 0.4433709900000000 0.1136863900000000 0.8796268600000000 0.0644926000000000 0.1205102400000000 0.6203731400000000 0.5644926000000000 0.3794897600000000 0.6203731400000000 0.4355074000000000 0.8794897600000000 0.8796268600000000 0.9355074000000000 0.6205102400000000 0.4421799600000000 0.8770541200000000 0.5009636600000000 0.5578200400000000 0.8770541200000000 0.9990363400000000 0.0578200400000000 0.6229458800000001 0.4990363400000000 0.9421799600000000 0.6229458800000001 0.0009636600000000 0.9492098100000000 0.8706834100000000 0.0050334100000000 0.0507901900000000 0.8706834100000000 0.4949665900000000 0.5507901900000001 0.6293165900000000 0.9949665900000000 0.4492098100000000 0.6293165900000000 0.5050334100000000vasp-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 1 1 2 0.000 0.000 0.000