# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cde617b2-dc65-49a8-a59f-2d496d6ecdf2/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 553973](https://mdr.nims.go.jp/datasets/9b4af1a6-6bcb-420e-bac3-fc92e6901e58) ## 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 11.6594736999999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.4546403400000010 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.0029763400000000 Ge S 24 48Direct 0.8741463000000000 0.8620127500000000 0.2468620200000000 0.0000000000000000 0.0000000000000000 0.2585770200000000 0.2500000000000000 0.7500000000000000 0.0085770200000000 0.1258537000000000 0.6379872500000000 0.7468620200000000 0.3758537000000000 0.1120127500000000 0.4968620200000000 0.1241463000000000 0.8879872500000000 0.9968620200000000 0.8741463000000000 0.3620127500000000 0.7468620200000000 0.0000000000000000 0.5000000000000000 0.7585770199999999 0.2500000000000000 0.2500000000000000 0.5085770199999999 0.1258537000000000 0.1379872500000000 0.2468620200000000 0.3758537000000000 0.6120127500000000 0.9968620200000000 0.1241463000000000 0.3879872500000000 0.4968620200000000 0.3741463000000000 0.8620127500000000 0.7468620200000000 0.5000000000000000 0.0000000000000000 0.7585770199999999 0.7500000000000000 0.7500000000000000 0.5085770199999999 0.6258537000000000 0.6379872500000000 0.2468620200000000 0.8758537000000000 0.1120127500000000 0.9968620200000000 0.6241463000000000 0.8879872500000000 0.4968620200000000 0.3741463000000000 0.3620127500000000 0.2468620200000000 0.5000000000000000 0.5000000000000000 0.2585770200000000 0.7500000000000000 0.2500000000000000 0.0085770200000000 0.6258537000000000 0.1379872500000000 0.7468620200000000 0.8758537000000000 0.6120127500000000 0.4968620200000000 0.6241463000000000 0.3879872500000000 0.9968620200000000 0.6610099800000000 0.9795699300000000 0.5993262100000001 0.4382199600000000 0.8718863600000000 0.4487550500000000 0.9110099800000000 0.7704300700000000 0.3493262100000000 0.2972899600000000 0.6754326900000001 0.2048942500000000 0.0617800400000000 0.6281136400000000 0.4487550500000000 0.0472899600000000 0.0745673100000000 0.4548942500000000 0.5889900200000000 0.7295699300000000 0.3493262100000000 0.3389900200000000 0.0204300700000000 0.5993262100000001 0.2027100400000000 0.8245673099999999 0.2048942500000000 0.8117800400000000 0.1218863600000000 0.6987550499999999 0.1882199600000000 0.8781136400000000 0.6987550499999999 0.9527100400000000 0.9254326900000001 0.4548942500000000 0.6610099800000000 0.4795699300000000 0.0993262100000000 0.4382199600000000 0.3718863600000000 0.9487550500000000 0.9110099800000000 0.2704300700000000 0.8493262100000000 0.2972899600000000 0.1754326900000000 0.7048942499999999 0.0617800400000000 0.1281136400000000 0.9487550500000000 0.0472899600000000 0.5745673099999999 0.9548942500000001 0.5889900200000000 0.2295699300000000 0.8493262100000000 0.3389900200000000 0.5204300700000000 0.0993262100000000 0.2027100400000000 0.3245673100000000 0.7048942499999999 0.8117800400000000 0.6218863600000000 0.1987550500000000 0.1882199600000000 0.3781136400000000 0.1987550500000000 0.9527100400000000 0.4254326900000000 0.9548942500000001 0.1610099800000000 0.9795699300000000 0.0993262100000000 0.9382199600000000 0.8718863600000000 0.9487550500000000 0.4110099800000000 0.7704300700000000 0.8493262100000000 0.7972899600000000 0.6754326900000001 0.7048942499999999 0.5617800399999999 0.6281136400000000 0.9487550500000000 0.5472899600000001 0.0745673100000000 0.9548942500000001 0.0889900200000000 0.7295699300000000 0.8493262100000000 0.8389900200000000 0.0204300700000000 0.0993262100000000 0.7027100399999999 0.8245673099999999 0.7048942499999999 0.3117800400000000 0.1218863600000000 0.1987550500000000 0.6882199600000001 0.8781136400000000 0.1987550500000000 0.4527100400000000 0.9254326900000001 0.9548942500000001 0.1610099800000000 0.4795699300000000 0.5993262100000001 0.9382199600000000 0.3718863600000000 0.4487550500000000 0.4110099800000000 0.2704300700000000 0.3493262100000000 0.7972899600000000 0.1754326900000000 0.2048942500000000 0.5617800399999999 0.1281136400000000 0.4487550500000000 0.5472899600000001 0.5745673099999999 0.4548942500000000 0.0889900200000000 0.2295699300000000 0.3493262100000000 0.8389900200000000 0.5204300700000000 0.5993262100000001 0.7027100399999999 0.3245673100000000 0.2048942500000000 0.3117800400000000 0.6218863600000000 0.6987550499999999 0.6882199600000001 0.3781136400000000 0.6987550499999999 0.4527100400000000 0.4254326900000000 0.4548942500000000vasp-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