# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a5a6d39-772b-46c7-9749-8edf55f8ca5a/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 BaZr4(PO4)6 / R-3 (148) / materials id 560308](https://mdr.nims.go.jp/datasets/a648b9c7-8874-4df3-97f2-9b15b5c5b7b3)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 3Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 12Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 72O 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 Zr P O 1.0 8.7125225600000000 0.0000000100000000 0.0000000000000000 -4.3562612900000000 7.5452658599999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 24.0343483199999994 Ba Zr P O 3 12 18 72Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.3333333300000000 0.6666666700000000 0.0196951700000000 0.3333333300000000 0.6666666700000000 0.3136381700000000 0.0000000000000000 0.0000000000000000 0.1507167400000000 0.6666666700000000 0.3333333300000000 0.1826166000000000 0.0000000000000000 0.0000000000000000 0.3530285000000000 0.0000000000000000 0.0000000000000000 0.6469715000000000 0.6666666700000000 0.3333333300000000 0.4840500700000000 0.3333333300000000 0.6666666700000000 0.5159499300000000 0.6666666700000000 0.3333333300000000 0.6863618300000001 0.6666666700000000 0.3333333300000000 0.9803048300000000 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0.9674184600000000 0.7798106700000000 0.9311538699999999 0.6992482099999999 0.5132604800000000 0.6457455700000000 0.8651603200000000 0.1513431900000000 0.2201893300000000 0.6992482099999999 0.6146057600000000 0.4976213400000000 0.9335718900000000 0.8309546700000000 0.5496822400000000 0.7330947800000001vasp-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 3 3 1 0.000 0.000 0.000