# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b67eb69-b79c-4cf9-94fc-0118edf7caa1/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 K9Fe2S7 / P2_13 (198) / materials id 14889](https://mdr.nims.go.jp/datasets/4ce0885b-217b-4316-88b0-f1f0b749554a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 28S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 36K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 8Fe 55.84700000 14.00000000 PAW_PBE Fe_pv 02Aug2007 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 381.209400 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 K Fe 1.0 12.4749758100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.4749758100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.4749758100000001 S K Fe 28 36 8Direct 0.2008296000000000 0.2991704000000000 0.7008296000000001 0.2991704000000000 0.7008296000000001 0.2008296000000000 0.7008296000000001 0.2008296000000000 0.2991704000000000 0.7991703999999999 0.7991703999999999 0.7991703999999999 0.4220197200000000 0.9469164900000000 0.8141155300000000 0.9220197200000000 0.5530835100000000 0.1858844700000000 0.5779802800000000 0.4469164900000000 0.6858844700000000 0.5530835100000000 0.1858844700000000 0.9220197200000000 0.6858844700000000 0.5779802800000000 0.4469164900000000 0.1858844700000000 0.9220197200000000 0.5530835100000000 0.9469164900000000 0.8141155300000000 0.4220197200000000 0.8141155300000000 0.4220197200000000 0.9469164900000000 0.4469164900000000 0.6858844700000000 0.5779802800000000 0.0530835100000000 0.3141155300000000 0.0779802800000000 0.3141155300000000 0.0779802800000000 0.0530835100000000 0.0779802800000000 0.0530835100000000 0.3141155300000000 0.5891854700000000 0.9390639200000001 0.3365609100000000 0.0891854700000000 0.5609360800000001 0.6634390900000000 0.4108145300000000 0.4390639200000000 0.1634390900000000 0.5609360800000001 0.6634390900000000 0.0891854700000000 0.1634390900000000 0.4108145300000000 0.4390639200000000 0.6634390900000000 0.0891854700000000 0.5609360800000001 0.9390639200000001 0.3365609100000000 0.5891854700000000 0.3365609100000000 0.5891854700000000 0.9390639200000001 0.4390639200000000 0.1634390900000000 0.4108145300000000 0.0609360800000000 0.8365609100000000 0.9108145300000000 0.8365609100000000 0.9108145300000000 0.0609360800000000 0.9108145300000000 0.0609360800000000 0.8365609100000000 0.7086647900000000 0.8231713500000000 0.5460676200000000 0.2619554700000000 0.7619554700000000 0.7380445300000000 0.7380445300000000 0.2619554700000000 0.7619554700000000 0.7619554700000000 0.7380445300000000 0.2619554700000000 0.0587307000000000 0.0587307000000000 0.0587307000000000 0.4412693000000000 0.9412693000000000 0.5587307000000000 0.5587307000000000 0.4412693000000000 0.9412693000000000 0.9412693000000000 0.5587307000000000 0.4412693000000000 0.8349081400000000 0.9996398200000000 0.2981391000000000 0.2981391000000000 0.8349081400000000 0.9996398200000000 0.9996398200000000 0.2981391000000000 0.8349081400000000 0.5003601799999999 0.7018609000000000 0.3349081400000000 0.7981391000000000 0.6650918600000000 0.0003601800000000 0.0003601800000000 0.7981391000000000 0.6650918600000000 0.2018609000000000 0.1650918600000000 0.4996398200000000 0.7018609000000000 0.3349081400000000 0.5003601799999999 0.5787194600000001 0.9212805400000000 0.0787194600000000 0.9212805400000000 0.0787194600000000 0.5787194600000001 0.0787194600000000 0.5787194600000001 0.9212805400000000 0.4212805400000000 0.4212805400000000 0.4212805400000000 0.3231713500000000 0.9539323800000000 0.2913352100000000 0.8231713500000000 0.5460676200000000 0.7086647900000000 0.4996398200000000 0.2018609000000000 0.1650918600000000 0.5460676200000000 0.7086647900000000 0.8231713500000000 0.2086647900000000 0.6768286500000000 0.4539323800000000 0.2380445300000000 0.2380445300000000 0.2380445300000000 0.9539323800000000 0.2913352100000000 0.3231713500000000 0.2913352100000000 0.3231713500000000 0.9539323800000000 0.4539323800000000 0.2086647900000000 0.6768286500000000 0.0460676200000000 0.7913352100000000 0.1768286500000000 0.7913352100000000 0.1768286500000000 0.0460676200000000 0.1768286500000000 0.0460676200000000 0.7913352100000000 0.6650918600000000 0.0003601800000000 0.7981391000000000 0.1650918600000000 0.4996398200000000 0.2018609000000000 0.3349081400000000 0.5003601799999999 0.7018609000000000 0.6768286500000000 0.4539323800000000 0.2086647900000000 0.0996437500000000 0.4003562500000000 0.5996437500000000 0.4003562500000000 0.5996437500000000 0.0996437500000000 0.5996437500000000 0.0996437500000000 0.4003562500000000 0.9003562500000000 0.9003562500000000 0.9003562500000000 0.4227898700000000 0.0772101300000000 0.9227898700000000 0.0772101300000000 0.9227898700000000 0.4227898700000000 0.9227898700000000 0.4227898700000000 0.0772101300000000 0.5772101300000000 0.5772101300000000 0.5772101300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 381.209400 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 2 2 0.000 0.000 0.000