# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/331018aa-c9fa-4606-9dc8-06d02c24c04f/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 Sm(BO2)3 / Pnma (62) / materials id 645338](https://mdr.nims.go.jp/datasets/29ec3b03-fd55-48bc-88c3-9ca6c767a15b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Sm 150.36000000 11.00000000 PAW_PBE Sm_3 07Sep2000 48B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 96O 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 Sm B O 1.0 16.0863065200000008 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.4455628799999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3493510299999993 Sm B O 16 48 96Direct 0.1202467500000000 0.7500000000000000 0.4928741600000000 0.6710215200000000 0.2500000000000000 0.9330462800000000 0.5477546200000001 0.2500000000000000 0.5880714200000000 0.3723935100000000 0.2500000000000000 0.2714194500000000 0.8797532500000000 0.2500000000000000 0.5071258400000000 0.3289784800000000 0.7500000000000000 0.0669537200000000 0.1276064900000000 0.7500000000000000 0.7714194500000000 0.0477546200000000 0.2500000000000000 0.9119285800000000 0.8723935100000000 0.2500000000000000 0.2285805500000000 0.4522453800000000 0.7500000000000000 0.4119285800000000 0.9522453800000000 0.7500000000000000 0.0880714200000000 0.1710215200000000 0.2500000000000000 0.5669537200000000 0.3797532500000000 0.2500000000000000 0.9928741600000000 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0.5660426599999999 0.4284980400000000 0.4454354800000000 0.5664416400000001 0.5715019600000000 0.5545645200000000 0.4335583600000000 0.9049179899999999 0.0388599800000000 0.3740942300000000 0.8152285700000000 0.9659916000000000 0.5790906100000000 0.4284980400000000 0.0545645200000000 0.5664416400000001 0.0488002500000000 0.9370746700000000 0.3757309300000000 0.0715019600000000 0.5545645200000000 0.0664416400000000 0.5715019600000000 0.9454354800000000 0.4335583600000000vasp-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 1 3 2 0.000 0.000 0.000