# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb6a3691-1974-40a6-b396-12d0097d6221/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 Cd(IO3)2 / Pca2_1 (29) / materials id 556578](https://mdr.nims.go.jp/datasets/c7968259-7a4b-4a1e-bef0-cfed1c93150f) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 32I 126.90400000 7.00000000 PAW_PBE I 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 Cd I O 1.0 17.4249995099999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4546759900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.0244884699999997 Cd I O 8 16 48Direct 0.1120955600000000 0.7766527700000000 0.6321740900000000 0.9411119500000000 0.7234847200000001 0.8501490600000000 0.0588880500000000 0.2765152800000000 0.3501490600000000 0.6120955600000000 0.2233472300000000 0.6321740900000000 0.3879044400000000 0.7766527700000000 0.1321740900000000 0.8879044400000000 0.2233472300000000 0.1321740900000000 0.4411119500000000 0.2765152800000000 0.8501490600000000 0.5588880500000000 0.7234847200000001 0.3501490600000000 0.2004382100000000 0.7644816500000000 0.3723614200000000 0.8891150000000000 0.8016185600000000 0.3626903400000000 0.9686249700000000 0.2798535700000000 0.6117478900000000 0.7777732500000000 0.7126477000000000 0.6211979300000000 0.1108850000000000 0.1983814400000000 0.8626903400000000 0.7004382100000000 0.2355183500000000 0.3723614200000000 0.7995617900000000 0.2355183500000000 0.8723614200000001 0.5313750300000000 0.2798535700000000 0.1117478900000000 0.7222267499999999 0.7126477000000000 0.1211979300000000 0.4686249700000000 0.7201464300000000 0.6117478900000000 0.2222267500000000 0.2873523000000000 0.1211979300000000 0.6108850000000000 0.8016185600000000 0.8626903400000000 0.2995617900000000 0.7644816500000000 0.8723614200000001 0.2777732500000000 0.2873523000000000 0.6211979300000000 0.3891150000000000 0.1983814400000000 0.3626903400000000 0.0313750300000000 0.7201464300000000 0.1117478900000000 0.8497892600000000 0.9871867400000000 0.7902420400000000 0.1144292100000000 0.6102920300000000 0.4349409600000000 0.7146517600000000 0.0761036300000000 0.5174900499999999 0.5238169200000000 0.9543642700000000 0.8006446000000000 0.3521289200000000 0.4901023400000000 0.6909850300000000 0.7853482400000000 0.0761036300000000 0.0174900500000000 0.5162432400000000 0.4632519500000000 0.6972790400000000 0.9559918700000000 0.4375098300000000 0.4663138500000000 0.1478710800000000 0.4901023400000000 0.1909850300000000 0.3497892600000000 0.0128132600000000 0.7902420400000000 0.6478710800000000 0.5098976600000000 0.1909850300000000 0.3238106800000000 0.9693397300000000 0.2916315700000000 0.5440081299999999 0.4375098300000000 0.9663138500000000 0.0238169200000000 0.0456357300000000 0.8006446000000000 0.3046358000000000 0.4565554900000000 0.1828527200000000 0.8855707900000001 0.3897079700000000 0.9349409600000000 0.8046358000000000 0.5434445100000000 0.1828527200000000 0.1761893200000000 0.9693397300000000 0.7916315700000001 0.6953642000000000 0.5434445100000000 0.6828527200000001 0.1953642000000000 0.4565554900000000 0.6828527200000001 0.8907862800000000 0.9333857000000000 0.5162454800000000 0.8238106800000000 0.0306602700000000 0.2916315700000000 0.6761893200000000 0.0306602700000000 0.7916315700000001 0.4444713700000000 0.1252009000000000 0.0529027900000000 0.7801630300000000 0.5828356200000000 0.4657511300000000 0.1092137200000000 0.0666143000000000 0.0162454800000000 0.3907862800000000 0.0666143000000000 0.5162454800000000 0.6092137200000001 0.9333857000000000 0.0162454800000000 0.0555286300000000 0.1252009000000000 0.5529027900000000 0.5555286300000000 0.8747990999999999 0.5529027900000000 0.8521289200000000 0.5098976600000000 0.6909850300000000 0.3855707900000000 0.6102920300000000 0.9349409600000000 0.9837567600000000 0.4632519500000000 0.1972790400000000 0.4837567600000000 0.5367480499999999 0.1972790400000000 0.9444713700000000 0.8747990999999999 0.0529027900000000 0.2801630300000000 0.4171643800000000 0.4657511300000000 0.0162432400000000 0.5367480499999999 0.6972790400000000 0.0440081300000000 0.5624901700000000 0.9663138500000000 0.7198369700000000 0.5828356200000000 0.9657511300000000 0.2853482400000000 0.9238963700000000 0.0174900500000000 0.2146517600000000 0.9238963700000000 0.5174900499999999 0.2198369700000000 0.4171643800000000 0.9657511300000000 0.6502107400000000 0.9871867400000000 0.2902420400000000 0.4761830800000000 0.0456357300000000 0.3006446000000000 0.1502107400000000 0.0128132600000000 0.2902420400000000 0.6144292099999999 0.3897079700000000 0.4349409600000000 0.9761830800000000 0.9543642700000000 0.3006446000000000 0.4559918700000000 0.5624901700000000 0.4663138500000000vasp-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 1 4 2 0.000 0.000 0.000