# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49997973-5e01-453f-a1bc-5800a854c4e3/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 K2Pd3S4 / Fddd (70) / materials id 9910](https://mdr.nims.go.jp/datasets/15c596f4-c9ec-4725-b378-272696137393) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 64S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 48Pd 106.42000000 16.00000000 PAW_PBE Pd_pv 28Jan2005 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 K Pd 1.0 6.0785455600000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.6119279300000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.1336889300000017 S K Pd 32 16 24Direct 0.5049601300000000 0.8338027299999999 0.0609496900000000 0.7549601300000000 0.5838027299999999 0.6890503100000001 0.2549601300000000 0.4161972700000000 0.8109496899999999 0.7450398700000000 0.5838027299999999 0.8109496899999999 0.0049601300000000 0.6661972700000001 0.9390503100000001 0.4950398700000000 0.8338027299999999 0.9390503100000001 0.9950398700000000 0.6661972700000001 0.0609496900000000 0.2450398700000000 0.4161972700000000 0.6890503100000001 0.5049601300000000 0.3338027300000000 0.5609496899999999 0.7549601300000000 0.0838027300000000 0.1890503100000000 0.2549601300000000 0.9161972700000000 0.3109496900000000 0.7450398700000000 0.0838027300000000 0.3109496900000000 0.0049601300000000 0.1661972700000000 0.4390503100000000 0.4950398700000000 0.3338027300000000 0.4390503100000000 0.9950398700000000 0.1661972700000000 0.5609496899999999 0.2450398700000000 0.9161972700000000 0.1890503100000000 0.0049601300000000 0.8338027299999999 0.5609496899999999 0.2549601300000000 0.5838027299999999 0.1890503100000000 0.7549601300000000 0.4161972700000000 0.3109496900000000 0.2450398700000000 0.5838027299999999 0.3109496900000000 0.5049601300000000 0.6661972700000001 0.4390503100000000 0.9950398700000000 0.8338027299999999 0.4390503100000000 0.4950398700000000 0.6661972700000001 0.5609496899999999 0.7450398700000000 0.4161972700000000 0.1890503100000000 0.0049601300000000 0.3338027300000000 0.0609496900000000 0.2549601300000000 0.0838027300000000 0.6890503100000001 0.7549601300000000 0.9161972700000000 0.8109496899999999 0.2450398700000000 0.0838027300000000 0.8109496899999999 0.5049601300000000 0.1661972700000000 0.9390503100000001 0.9950398700000000 0.3338027300000000 0.9390503100000001 0.4950398700000000 0.1661972700000000 0.0609496900000000 0.7450398700000000 0.9161972700000000 0.6890503100000001 0.5000000000000000 0.5000000000000000 0.0771893000000000 0.2500000000000000 0.7500000000000000 0.8271893000000000 0.2500000000000000 0.7500000000000000 0.6728107000000000 0.5000000000000000 0.5000000000000000 0.9228107000000000 0.5000000000000000 0.0000000000000000 0.5771893000000000 0.2500000000000000 0.2500000000000000 0.3271893000000000 0.2500000000000000 0.2500000000000000 0.1728107000000000 0.5000000000000000 0.0000000000000000 0.4228107000000000 0.0000000000000000 0.5000000000000000 0.5771893000000000 0.7500000000000000 0.7500000000000000 0.3271893000000000 0.7500000000000000 0.7500000000000000 0.1728107000000000 0.0000000000000000 0.5000000000000000 0.4228107000000000 0.0000000000000000 0.0000000000000000 0.0771893000000000 0.7500000000000000 0.2500000000000000 0.8271893000000000 0.7500000000000000 0.2500000000000000 0.6728107000000000 0.0000000000000000 0.0000000000000000 0.9228107000000000 0.0000000000000000 0.5000000000000000 0.7508544600000000 0.2500000000000000 0.7500000000000000 0.0008544600000000 0.7500000000000000 0.7500000000000000 0.9991455400000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.7491455400000000 0.0000000000000000 0.0000000000000000 0.2508544600000000 0.2500000000000000 0.2500000000000000 0.5008544600000000 0.7500000000000000 0.2500000000000000 0.4991455400000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.0000000000000000 0.2491455400000000 0.5000000000000000 0.5000000000000000 0.2508544600000000 0.7500000000000000 0.7500000000000000 0.5008544600000000 0.2500000000000000 0.7500000000000000 0.4991455400000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.2491455400000000 0.5000000000000000 0.0000000000000000 0.7508544600000000 0.7500000000000000 0.2500000000000000 0.0008544600000000 0.2500000000000000 0.2500000000000000 0.9991455400000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.7491455400000000vasp-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 3 2 1 0.000 0.000 0.000