# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5638595-b5cb-4fc5-9a0b-98f5eb02c7d8/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 Bi6Cl7 / Pnnm (58) / materials id 582968](https://mdr.nims.go.jp/datasets/2de3bfbd-4775-443e-a26e-bca9fccc88a0)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 56Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 Bi Cl 1.0 14.9833674699999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.7011719499999991 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.7187839999999994 Bi Cl 48 56Direct 0.3170447400000000 0.8619970299999999 0.0000000000000000 0.0486641600000000 0.9113029600000000 0.5000000000000000 0.6571850500000000 0.2954694100000000 0.6838218300000001 0.1002378800000000 0.4151829600000000 0.0000000000000000 0.0573657800000000 0.1057600100000000 0.0000000000000000 0.8900664300000000 0.4305446600000000 0.5000000000000000 0.6002378800000000 0.0848170400000000 0.5000000000000000 0.7117115500000000 0.4480920700000000 0.3115572500000000 0.1557171100000000 0.6536704799999999 0.7704850800000000 0.3442828900000000 0.1536704800000000 0.7295149200000000 0.1557171100000000 0.6536704799999999 0.2295149200000000 0.1571850500000000 0.2045305900000000 0.8161781700000000 0.8428149500000000 0.7954694099999999 0.1838218300000000 0.4426342200000000 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0.7899092100000000 0.6605311899999999 0.8086532300000000 0.0803536600000000 0.5489850400000000 0.0000000000000000 0.9873584000000000 0.6877172600000000 0.0000000000000000 0.7100907900000000 0.1605311900000000 0.3086532300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 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 1 2 0.000 0.000 0.000