# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6000c6b2-adc3-4ace-bfd1-55f073303804/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 Sb8(PbS5)3 / C2/c (15) / materials id 22737](https://mdr.nims.go.jp/datasets/769d4323-bcfd-4890-b336-7993e364bca0)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 60S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32Sb 121.75000000 5.00000000 PAW_PBE Sb 06Sep2000 12Pb 207.20000000 14.00000000 PAW_PBE Pb_d 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 S Sb Pb 1.0 13.3177319900000004 0.0000000000000000 0.1388207300000000 0.0000000000000000 11.4754804099999994 0.0000000000000000 -1.6327381299999999 0.0000000000000000 16.9644125800000012 S Sb Pb 60 32 12Direct 0.0000000000000000 0.1827781200000000 0.2500000000000000 0.0000000000000000 0.8172218800000000 0.7500000000000000 0.9329346300000000 0.8671561200000000 0.3369224800000000 0.0670653700000000 0.8671561200000000 0.1630775200000000 0.0670653700000000 0.1328438800000000 0.6630775200000000 0.9329346300000000 0.1328438800000000 0.8369224800000000 0.0308687900000000 0.1393948000000000 0.0389626800000000 0.9691312100000000 0.1393948000000000 0.4610373200000000 0.9691312100000000 0.8606052000000000 0.9610373200000000 0.0308687900000000 0.8606052000000000 0.5389626800000000 0.8110207200000000 0.7578405500000001 0.1006758400000000 0.1889792800000000 0.7578405500000001 0.3993241600000000 0.1889792800000000 0.2421594500000000 0.8993241600000000 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0.3299097600000000 0.8100982300000000 0.9256064900000001 0.8299097600000001 0.1899017700000000 0.9256064900000001 0.6700902399999999 0.5000000000000000 0.1348284400000000 0.2500000000000000 0.5000000000000000 0.8651715600000001 0.7500000000000000vasp-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 1 0.000 0.000 0.000