# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8eeac09-18b3-4233-9515-864c305794e3/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 Ca2SiB5H5O14 / P2_1/c (14) / materials id 850516](https://mdr.nims.go.jp/datasets/2cb8d36e-67c0-44ed-9873-902b193f4c99)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 4Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 20B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 20H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 56O 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 Ca Si B H O 1.0 12.7185611000000005 0.0000000000000000 0.0890308600000000 0.0000000000000000 9.3763611699999991 0.0000000000000000 -2.1783009000000000 0.0000000000000000 8.1892079300000002 Ca Si B H O 8 4 20 20 56Direct 0.3795452100000000 0.3135469400000000 0.3467152000000000 0.3795452100000000 0.1864530600000000 0.8467152000000000 0.0876902400000000 0.8203098799999999 0.4769551200000000 0.0876902400000000 0.6796901200000001 0.9769551200000000 0.9123097600000000 0.3203098800000000 0.0230448800000000 0.9123097600000000 0.1796901200000000 0.5230448800000000 0.6204547899999999 0.8135469399999999 0.1532848000000000 0.6204547899999999 0.6864530600000001 0.6532848000000000 0.3589626500000000 0.9418972600000000 0.4860425200000000 0.3589626500000000 0.5581027400000000 0.9860425200000000 0.6410373500000000 0.4418972600000000 0.0139574800000000 0.6410373500000000 0.0581027400000000 0.5139574800000000 0.4646265600000000 0.0318295100000000 0.2389556900000000 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0.1337256600000000 0.6222598600000000 0.2243828800000000 0.5598741100000000 0.5836947900000000 0.0215037100000000 0.3212376900000000 0.5582173300000000 0.4044591300000000 0.3589132700000000 0.5555443200000000 0.6684504099999999 0.3563124200000000 0.5956811100000000 0.9506662500000000 0.6337256600000001 0.5836947900000000 0.4784962900000000 0.8212376900000000 0.5582173300000000 0.0955408700000000 0.8589132700000000 0.5555443200000000 0.8315495900000001 0.8563124200000000vasp-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 2 2 2 0.000 0.000 0.000