# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eff85940-6271-4165-9f56-012514c75ee4/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 Ba6Pr3I19 / C2/c (15) / materials id 570423](https://mdr.nims.go.jp/datasets/5341526b-dcf2-41c8-921f-2b6444ea1a12)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 12Pr 140.90700000 11.00000000 PAW_PBE Pr_3 07Sep2000 76I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 243.335300 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 Pr I 1.0 15.8694344399999991 0.0000000000000000 -0.0112017700000000 0.0000000000000000 12.4384568299999998 0.0000000000000000 -1.9692088699999999 0.0000000000000000 22.4037270200000016 Ba Pr I 24 12 76Direct 0.8381825700000000 0.4256483500000000 0.5381699099999999 0.8185747200000000 0.5996527899999999 0.7833717099999999 0.9696215800000000 0.1176627500000000 0.1061872200000000 0.1814252800000000 0.4003472100000000 0.2166282900000000 0.1618174300000000 0.5743516500000000 0.4618300900000000 0.0303784200000000 0.1176627500000000 0.3938127800000000 0.8185747200000000 0.4003472100000000 0.2833717100000000 0.8381825700000000 0.5743516500000000 0.0381699100000000 0.1814252800000000 0.5996527899999999 0.7166282900000001 0.9696215800000000 0.8823372500000000 0.6061872200000000 0.0303784200000000 0.8823372500000000 0.8938127800000000 0.1618174300000000 0.4256483500000000 0.9618300900000000 0.3381825700000000 0.9256483500000000 0.5381699099999999 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0.7558137900000000 0.1175837600000000 0.9592561600000000 0.0342852600000000 0.7432514200000000 0.0545768000000000 0.0980146900000000 0.5051809500000000 0.0492266000000000 0.1584977100000000 0.4237812000000000 0.6681677900000000 0.6157885900000000 0.5762187999999999 0.6681677900000000 0.8842114100000000 0.5000000000000000 0.7459869000000000 0.2500000000000000 0.1175837600000000 0.0407438400000000 0.5342852600000000 0.6736378500000000 0.2560914900000000 0.5873623800000001 0.4598529500000000 0.1561333300000000 0.5044175300000000 0.3126224500000000 0.8478168500000001 0.1322631600000000 0.6940623000000000 0.1720517800000000 0.2558137900000000 0.5051809500000000 0.9507734000000000 0.6584977100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 243.335300 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 1 0.000 0.000 0.000