# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65e6c3bf-1ddf-41e8-b0f1-5f8085e943c1/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 Ba3Ho2(PS4)4 / Pbcn (60) / materials id 559171](https://mdr.nims.go.jp/datasets/8f9b8a53-16be-451e-bd74-e84df9485a9b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Ho 164.93000000 9.00000000 PAW_PBE Ho_3 06Sep2000 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 64S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Ho P S 1.0 18.9491067199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.2015826999999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.4868186600000008 Ba Ho P S 12 8 16 64Direct 0.2273339500000000 0.7879010600000000 0.1111180800000000 0.0000000000000000 0.1180161600000000 0.2500000000000000 0.7273339500000000 0.7120989400000000 0.8888819200000000 0.0000000000000000 0.8819838400000000 0.7500000000000000 0.5000000000000000 0.3819838400000000 0.7500000000000000 0.7273339500000000 0.2879010600000000 0.3888819200000000 0.7726660500000000 0.2120989400000000 0.8888819200000000 0.7726660500000000 0.7879010600000000 0.3888819200000000 0.2726660500000000 0.7120989400000000 0.6111180800000000 0.2726660500000000 0.2879010600000000 0.1111180800000000 0.2273339500000000 0.2120989400000000 0.6111180800000000 0.5000000000000000 0.6180161600000000 0.2500000000000000 0.0735021600000000 0.6274725999999999 0.3873753100000000 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0.5981942800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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 2 0.000 0.000 0.000