# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f02b31a-3d41-4945-9ef9-517a581064c8/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 Ba2Ga6O11 / Pnnm (58) / materials id 778485](https://mdr.nims.go.jp/datasets/66fe6007-f9fc-4604-9265-a42ac45dd56e)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 44O 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 Ga O 1.0 5.1067464600000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.9190937099999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8223619699999993 Ba Ga O 8 24 44Direct 0.3947360200000000 0.1409247000000000 0.0000000000000000 0.4661424500000000 0.1547074000000000 0.5000000000000000 0.9661424500000000 0.3452926000000000 0.0000000000000000 0.8947360200000000 0.3590753000000000 0.5000000000000000 0.1052639800000000 0.6409247000000000 0.5000000000000000 0.0338575500000000 0.6547073999999999 0.0000000000000000 0.5338575500000000 0.8452926000000001 0.5000000000000000 0.6052639799999999 0.8590753000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.8329025600000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.1670974400000000 0.9895495000000000 0.0728724600000000 0.6792655700000000 0.9895495000000000 0.0728724600000000 0.3207344300000000 0.8857642700000000 0.2131553900000000 0.2060302600000000 0.8857642700000000 0.2131553900000000 0.7939697400000000 0.3857642700000000 0.2868446100000000 0.7060302600000000 0.3857642700000000 0.2868446100000000 0.2939697400000000 0.4895495000000000 0.4271275400000000 0.8207344300000000 0.4895495000000000 0.4271275400000000 0.1792655700000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.6670974400000000 0.0000000000000000 0.5000000000000000 0.3329025600000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5104504999999999 0.5728724599999999 0.1792655700000000 0.5104504999999999 0.5728724599999999 0.8207344300000000 0.6142357300000000 0.7131553900000001 0.7060302600000000 0.6142357300000000 0.7131553900000001 0.2939697400000000 0.1142357300000000 0.7868446099999999 0.7939697400000000 0.1142357300000000 0.7868446099999999 0.2060302600000000 0.0104505000000000 0.9271275400000000 0.6792655700000000 0.0104505000000000 0.9271275400000000 0.3207344300000000 0.6722107800000000 0.0444130700000000 0.0000000000000000 0.1780326400000000 0.0485431100000000 0.8428709100000000 0.1780326400000000 0.0485431100000000 0.1571290900000000 0.6425918100000000 0.0497006200000000 0.6632779700000000 0.6425918100000000 0.0497006200000000 0.3367220300000000 0.1729077500000000 0.0544174800000000 0.5000000000000000 0.0085790400000000 0.1534335800000000 0.3233241100000000 0.0085790400000000 0.1534335800000000 0.6766758900000001 0.9368610600000000 0.1999720900000000 0.0000000000000000 0.5266064600000000 0.2158682200000000 0.2376316000000000 0.5266064600000000 0.2158682200000000 0.7623683999999999 0.0266064600000000 0.2841317800000000 0.7376316000000001 0.0266064600000000 0.2841317800000000 0.2623684000000000 0.4368610600000000 0.3000279100000000 0.5000000000000000 0.5085790400000000 0.3465664200000000 0.8233241099999999 0.5085790400000000 0.3465664200000000 0.1766758900000000 0.6729077500000000 0.4455825200000000 0.0000000000000000 0.1425918100000000 0.4502993800000000 0.8367220300000000 0.1425918100000000 0.4502993800000000 0.1632779700000000 0.6780326400000001 0.4514568900000000 0.3428709100000000 0.6780326400000001 0.4514568900000000 0.6571290900000000 0.1722107800000000 0.4555869300000000 0.5000000000000000 0.8277892200000000 0.5444130700000001 0.5000000000000000 0.3219673600000000 0.5485431100000000 0.6571290900000000 0.3219673600000000 0.5485431100000000 0.3428709100000000 0.8574081900000000 0.5497006200000000 0.8367220300000000 0.8574081900000000 0.5497006200000000 0.1632779700000000 0.3270922500000000 0.5544174800000000 0.0000000000000000 0.4914209600000000 0.6534335800000000 0.1766758900000000 0.4914209600000000 0.6534335800000000 0.8233241099999999 0.5631389400000000 0.6999720899999999 0.5000000000000000 0.9733935400000000 0.7158682199999999 0.2623684000000000 0.9733935400000000 0.7158682199999999 0.7376316000000001 0.4733935400000000 0.7841317800000001 0.7623683999999999 0.4733935400000000 0.7841317800000001 0.2376316000000000 0.0631389400000000 0.8000279100000001 0.0000000000000000 0.9914209600000000 0.8465664200000000 0.3233241100000000 0.9914209600000000 0.8465664200000000 0.6766758900000001 0.8270922500000000 0.9455825200000000 0.5000000000000000 0.3574081900000000 0.9502993800000000 0.6632779700000000 0.3574081900000000 0.9502993800000000 0.3367220300000000 0.8219673600000000 0.9514568900000000 0.8428709100000000 0.8219673600000000 0.9514568900000000 0.1571290900000000 0.3277892200000000 0.9555869299999999 0.0000000000000000vasp-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 4 1 2 0.000 0.000 0.000