# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a04db083-8ea7-46ff-bff5-2b545632a90f/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 K(TeO3)2 / C2/m (12) / materials id 561973](https://mdr.nims.go.jp/datasets/f0de35e9-c4ae-44d2-8792-0b4801c8ea8a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 32Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 K Te O 1.0 12.5113153100000005 0.0000000000000000 -0.2260373300000000 0.0000000000000000 7.2892763100000000 0.0000000000000000 -3.5636107600000000 0.0000000000000000 11.6773461600000008 K Te O 8 16 48Direct 0.4465382100000000 0.0000000000000000 0.8130312399999999 0.5534617900000001 0.0000000000000000 0.1869687600000000 0.0902748700000000 0.0000000000000000 0.6945527899999999 0.9097251300000000 0.0000000000000000 0.3054472100000000 0.9465382100000000 0.5000000000000000 0.8130312399999999 0.0534617900000000 0.5000000000000000 0.1869687600000000 0.5902748700000000 0.5000000000000000 0.6945527899999999 0.4097251300000000 0.5000000000000000 0.3054472100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.7424087600000000 0.0000000000000000 0.7625441600000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.2575912400000000 0.0000000000000000 0.2374558400000000 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.2500000000000000 0.7500000000000000 0.5000000000000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.2424087600000000 0.5000000000000000 0.7625441600000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.7575912400000000 0.5000000000000000 0.2374558400000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.0113692900000000 0.0000000000000000 0.1531635900000000 0.7411981599999999 0.0000000000000000 0.0577481700000000 0.7978881200000000 0.0000000000000000 0.4813155500000000 0.2021118800000000 0.0000000000000000 0.5186844500000001 0.3842517300000000 0.7027672000000000 0.9579434900000000 0.7294885099999999 0.2823525000000000 0.3402116700000000 0.6157482700000000 0.7027672000000000 0.0420565100000000 0.6648456200000000 0.1892654000000000 0.8438660400000000 0.6157482700000000 0.2972328000000000 0.0420565100000000 0.5875698200000000 0.1920604200000000 0.4574195200000000 0.3351543800000000 0.1892654000000000 0.1561339600000000 0.2705114900000000 0.2823525000000000 0.6597883300000000 0.4124301800000000 0.1920604200000000 0.5425804800000000 0.4147071300000000 0.0000000000000000 0.3390624700000000 0.7294885099999999 0.7176475000000000 0.3402116700000000 0.5875698200000000 0.8079395800000000 0.4574195200000000 0.2588018400000000 0.0000000000000000 0.9422518300000000 0.3351543800000000 0.8107346000000000 0.1561339600000000 0.5852928700000000 0.0000000000000000 0.6609375300000000 0.2705114900000000 0.7176475000000000 0.6597883300000000 0.4124301800000000 0.8079395800000000 0.5425804800000000 0.6648456200000000 0.8107346000000000 0.8438660400000000 0.9886307100000000 0.0000000000000000 0.8468364100000000 0.3842517300000000 0.2972328000000000 0.9579434900000000 0.5113692900000000 0.5000000000000000 0.1531635900000000 0.2411981600000000 0.5000000000000000 0.0577481700000000 0.2978881200000000 0.5000000000000000 0.4813155500000000 0.7021118800000000 0.5000000000000000 0.5186844500000001 0.8842517300000000 0.2027672000000000 0.9579434900000000 0.2294885100000000 0.7823525000000000 0.3402116700000000 0.1157482700000000 0.2027672000000000 0.0420565100000000 0.1648456200000000 0.6892654000000000 0.8438660400000000 0.1157482700000000 0.7972328000000000 0.0420565100000000 0.0875698200000000 0.6920604200000000 0.4574195200000000 0.8351543800000000 0.6892654000000000 0.1561339600000000 0.7705114900000000 0.7823525000000000 0.6597883300000000 0.9124301800000000 0.6920604200000000 0.5425804800000000 0.9147071300000000 0.5000000000000000 0.3390624700000000 0.2294885100000000 0.2176475000000000 0.3402116700000000 0.0875698200000000 0.3079395800000000 0.4574195200000000 0.7588018400000001 0.5000000000000000 0.9422518300000000 0.8351543800000000 0.3107346000000000 0.1561339600000000 0.0852928700000000 0.5000000000000000 0.6609375300000000 0.7705114900000000 0.2176475000000000 0.6597883300000000 0.9124301800000000 0.3079395800000000 0.5425804800000000 0.1648456200000000 0.3107346000000000 0.8438660400000000 0.4886307100000000 0.5000000000000000 0.8468364100000000 0.8842517300000000 0.7972328000000000 0.9579434900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 3 2 0.000 0.000 0.000