# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9d3593c-2a5b-4989-a1b5-3b954e7116f1/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 GeS2 / Fdd2 (43) / materials id 542613](https://mdr.nims.go.jp/datasets/3f4f8e9c-050d-42b3-8617-4e162e49651d) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 96S 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 = 403.382200 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 Ge S 1.0 11.6605080500000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.4536328000000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.0013496599999998 Ge S 24 48Direct 0.0000000000000000 0.5000000000000000 0.5016463400000000 0.7500000000000000 0.7500000000000000 0.2516463400000000 0.1258287700000000 0.6379934000000000 0.4898629900000000 0.8741712300000000 0.8620066000000000 0.9898629900000000 0.1241712300000000 0.8879934000000000 0.7398629900000000 0.8758287700000000 0.6120066000000000 0.2398629900000000 0.0000000000000000 0.0000000000000000 0.0016463400000000 0.7500000000000000 0.2500000000000000 0.7516463400000000 0.1258287700000000 0.1379934000000000 0.9898629900000000 0.8741712300000000 0.3620066000000000 0.4898629900000000 0.1241712300000000 0.3879934000000000 0.2398629900000000 0.8758287700000000 0.1120066000000000 0.7398629900000000 0.5000000000000000 0.5000000000000000 0.0016463400000000 0.2500000000000000 0.7500000000000000 0.7516463400000000 0.6258287700000000 0.6379934000000000 0.9898629900000000 0.3741712300000000 0.8620066000000000 0.4898629900000000 0.6241712300000000 0.8879934000000000 0.2398629900000000 0.3758287700000000 0.6120066000000000 0.7398629900000000 0.5000000000000000 0.0000000000000000 0.5016463400000000 0.2500000000000000 0.2500000000000000 0.2516463400000000 0.6258287700000000 0.1379934000000000 0.4898629900000000 0.3741712300000000 0.3620066000000000 0.9898629900000000 0.6241712300000000 0.3879934000000000 0.7398629900000000 0.3758287700000000 0.1120066000000000 0.2398629900000000 0.0472846300000000 0.5745777400000001 0.6979848799999999 0.9527153700000000 0.9254222599999999 0.1979848800000000 0.7027153700000000 0.8245777400000001 0.4479848800000000 0.7972846300000000 0.6754222599999999 0.4479848800000000 0.6609998300000000 0.9795809300000000 0.3423594400000000 0.8390001700000000 0.5204190700000000 0.3423594400000000 0.0890001700000000 0.7295809300000000 0.5923594400000001 0.9109998300000000 0.7704190700000000 0.0923594400000000 0.0617396600000000 0.6281093099999999 0.1917002800000000 0.9382603400000000 0.8718906900000000 0.6917002800000001 0.1882603400000000 0.8781093100000000 0.4417002800000000 0.8117396600000000 0.6218906900000001 0.9417002800000001 0.0472846300000000 0.0745777400000000 0.1979848800000000 0.9527153700000000 0.4254222600000000 0.6979848799999999 0.7027153700000000 0.3245777400000000 0.9479848800000000 0.7972846300000000 0.1754222600000000 0.9479848800000000 0.6609998300000000 0.4795809300000000 0.8423594400000000 0.8390001700000000 0.0204190700000000 0.8423594400000000 0.0890001700000000 0.2295809300000000 0.0923594400000000 0.9109998300000000 0.2704190700000000 0.5923594400000001 0.0617396600000000 0.1281093100000000 0.6917002800000001 0.9382603400000000 0.3718906900000000 0.1917002800000000 0.1882603400000000 0.3781093100000000 0.9417002800000001 0.8117396600000000 0.1218906900000000 0.4417002800000000 0.5472846300000000 0.5745777400000001 0.1979848800000000 0.4527153700000000 0.9254222599999999 0.6979848799999999 0.2027153700000000 0.8245777400000001 0.9479848800000000 0.2972846300000000 0.6754222599999999 0.9479848800000000 0.1609998300000000 0.9795809300000000 0.8423594400000000 0.3390001700000000 0.5204190700000000 0.8423594400000000 0.5890001700000000 0.7295809300000000 0.0923594400000000 0.4109998300000000 0.7704190700000000 0.5923594400000001 0.5617396600000000 0.6281093099999999 0.6917002800000001 0.4382603400000000 0.8718906900000000 0.1917002800000000 0.6882603400000000 0.8781093100000000 0.9417002800000001 0.3117396600000000 0.6218906900000001 0.4417002800000000 0.5472846300000000 0.0745777400000000 0.6979848799999999 0.4527153700000000 0.4254222600000000 0.1979848800000000 0.2027153700000000 0.3245777400000000 0.4479848800000000 0.2972846300000000 0.1754222600000000 0.4479848800000000 0.1609998300000000 0.4795809300000000 0.3423594400000000 0.3390001700000000 0.0204190700000000 0.3423594400000000 0.5890001700000000 0.2295809300000000 0.5923594400000001 0.4109998300000000 0.2704190700000000 0.0923594400000000 0.5617396600000000 0.1281093100000000 0.1917002800000000 0.4382603400000000 0.3718906900000000 0.6917002800000001 0.6882603400000000 0.3781093100000000 0.4417002800000000 0.3117396600000000 0.1218906900000000 0.9417002800000001vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 403.382200 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 1 3 0.000 0.000 0.000