# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f02ee591-b48c-43f1-af9f-e6fd048a2170/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 Ba4Ga2O7 / P2_1/c (14) / materials id 30198](https://mdr.nims.go.jp/datasets/de1df61e-76f6-48ef-8454-a1bdb4eac5de)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 42O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 24Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 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 O Ga Ba 1.0 17.7451560000000015 0.0000000000000000 -0.0485303900000000 0.0000000000000000 10.7023209900000005 0.0000000000000000 -1.0632129200000000 0.0000000000000000 7.2332399000000001 O Ga Ba 42 12 24Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.4267707400000000 0.5638084300000000 0.8456639900000000 0.5732292600000000 0.0638084300000000 0.6543360100000000 0.5732292600000000 0.4361915700000000 0.1543360100000000 0.4267707400000000 0.9361915700000000 0.3456639900000000 0.0082287500000000 0.8578150099999999 0.6729770800000000 0.9917712500000000 0.3578150100000000 0.8270229200000000 0.9917712500000000 0.1421849900000000 0.3270229200000000 0.0082287500000000 0.6421849900000001 0.1729770800000000 0.2506035500000000 0.0636234700000000 0.6238779300000000 0.7493964500000000 0.5636234700000000 0.8761220700000000 0.7493964500000000 0.9363765300000000 0.3761220700000000 0.2506035500000000 0.4363765300000000 0.1238779300000000 0.1035641000000000 0.5742359699999999 0.8334153900000000 0.8964359000000000 0.0742359700000000 0.6665846100000000 0.8964359000000000 0.4257640300000000 0.1665846100000000 0.1035641000000000 0.9257640300000000 0.3334153900000000 0.2917731400000000 0.7858008000000000 0.7296446200000000 0.7082268600000000 0.2858008000000000 0.7703553800000000 0.7082268600000000 0.2141992000000000 0.2703553800000000 0.2917731400000000 0.7141991999999999 0.2296446200000000 0.1396822300000000 0.3143346500000000 0.6891891000000000 0.8603177700000000 0.8143346499999999 0.8108109000000000 0.8603177700000000 0.6856653500000001 0.3108109000000000 0.1396822300000000 0.1856653500000000 0.1891891000000000 0.3576341800000000 0.0083771100000000 0.9587656000000000 0.6423658200000000 0.5083771100000001 0.5412344000000000 0.6423658200000000 0.9916228900000000 0.0412344000000000 0.3576341800000000 0.4916228900000000 0.4587656000000000 0.3390880600000000 0.3296567300000000 0.7883835700000000 0.6609119400000000 0.8296567300000000 0.7116164300000001 0.6609119400000000 0.6703432700000000 0.2116164300000000 0.3390880600000000 0.1703432700000000 0.2883835700000000 0.5087148699999999 0.6711705700000000 0.3356991500000000 0.4912851300000000 0.1711705700000000 0.1643008500000000 0.4912851300000000 0.3288294300000000 0.6643008500000001 0.5087148699999999 0.8288294300000000 0.8356991499999999 0.1876975600000000 0.9602815600000000 0.9375729000000000 0.8123024400000000 0.4602815600000000 0.5624271000000001 0.8123024400000000 0.0397184400000000 0.0624271000000000 0.1876975600000000 0.5397184400000000 0.4375729000000000 0.0660975400000000 0.4311014800000000 0.7053919900000001 0.9339024600000000 0.9311014800000000 0.7946080100000000 0.9339024600000000 0.5688985200000001 0.2946080100000000 0.0660975400000000 0.0688985200000000 0.2053919900000000 0.4091630700000000 0.0728435900000000 0.1877964900000000 0.5908369300000000 0.5728435900000000 0.3122035100000000 0.5908369300000000 0.9271564100000000 0.8122035100000000 0.4091630700000000 0.4271564100000000 0.6877964900000000 0.2674194900000000 0.9408163600000000 0.8051178100000000 0.7325805100000000 0.4408163600000000 0.6948821900000000 0.7325805100000000 0.0591836400000000 0.1948821900000000 0.2674194900000000 0.5591836400000000 0.3051178100000000 0.2427898600000000 0.2125055000000000 0.9629601700000000 0.7572101400000000 0.7125055000000000 0.5370398300000000 0.7572101400000000 0.7874945000000000 0.0370398300000000 0.2427898600000000 0.2874945000000000 0.4629601700000000 0.4075120300000000 0.7316700700000001 0.5433870500000000 0.5924879700000000 0.2316700700000000 0.9566129500000000 0.5924879700000000 0.2683299300000000 0.4566129500000000 0.4075120300000000 0.7683299299999999 0.0433870500000000 0.0897805300000000 0.7100858500000000 0.4993938000000000 0.9102194700000000 0.2100858500000000 0.0006062000000000 0.9102194700000000 0.2899141500000000 0.5006062000000000 0.0897805300000000 0.7899141500000000 0.9993938000000000 0.4177883700000000 0.1041969000000000 0.6574642500000000 0.5822116300000000 0.6041969000000000 0.8425357500000000 0.5822116300000000 0.8958031000000000 0.3425357500000000 0.4177883700000000 0.3958031000000000 0.1574642500000000 0.2510366100000000 0.5520246799999999 0.8023808700000000 0.7489633900000000 0.0520246800000000 0.6976191300000000 0.7489633900000000 0.4479753200000000 0.1976191300000000 0.2510366100000000 0.9479753200000000 0.3023808700000000 0.0882818700000000 0.0738260800000000 0.6578100099999999 0.9117181300000000 0.5738260800000000 0.8421899900000001 0.9117181300000000 0.9261739200000000 0.3421899900000000 0.0882818700000000 0.4261739200000000 0.1578100100000000vasp-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 2 3 0.000 0.000 0.000