# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9929d52-8709-41e3-b3f8-3947ac916c97/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 Pb(ClO3)2 / Fdd2 (43) / materials id 28513](https://mdr.nims.go.jp/datasets/4383bc1d-57fc-487a-a4c7-351c2ad74137) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 16Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 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 O Cl Pb 1.0 11.6154713500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5535665299999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.5576915600000003 O Cl Pb 48 16 8Direct 0.1269078900000000 0.0446067900000000 0.9670992200000000 0.3730921100000000 0.9553932100000000 0.4670992200000000 0.1230921100000000 0.7946067900000000 0.7170992199999999 0.3769078900000000 0.2053932100000000 0.2170992200000000 0.9858157600000000 0.8720820600000000 0.5171808700000000 0.5141842400000001 0.1279179400000000 0.0171808700000000 0.5422418800000000 0.8049709600000000 0.6178930899999999 0.9577581200000000 0.1950290400000000 0.1178930900000000 0.2077581200000000 0.0549709600000000 0.3678930900000000 0.2922418800000000 0.9450290400000000 0.8678930900000000 0.2358157600000000 0.8779179400000000 0.2671808700000000 0.2641842400000000 0.1220820600000000 0.7671808700000000 0.1269078900000000 0.5446067900000000 0.4670992200000000 0.3730921100000000 0.4553932100000000 0.9670992200000000 0.1230921100000000 0.2946067900000000 0.2170992200000000 0.3769078900000000 0.7053932100000000 0.7170992199999999 0.9858157600000000 0.3720820600000000 0.0171808700000000 0.5141842400000001 0.6279179400000000 0.5171808700000000 0.5422418800000000 0.3049709600000000 0.1178930900000000 0.9577581200000000 0.6950290400000000 0.6178930899999999 0.2077581200000000 0.5549709600000000 0.8678930900000000 0.2922418800000000 0.4450290400000000 0.3678930900000000 0.2358157600000000 0.3779179400000000 0.7671808700000000 0.2641842400000000 0.6220820600000000 0.2671808700000000 0.6269078900000000 0.0446067900000000 0.4670992200000000 0.8730921100000000 0.9553932100000000 0.9670992200000000 0.6230921100000000 0.7946067900000000 0.2170992200000000 0.8769078900000000 0.2053932100000000 0.7170992199999999 0.4858157600000000 0.8720820600000000 0.0171808700000000 0.0141842400000000 0.1279179400000000 0.5171808700000000 0.0422418800000000 0.8049709600000000 0.1178930900000000 0.4577581200000000 0.1950290400000000 0.6178930899999999 0.7077581200000000 0.0549709600000000 0.8678930900000000 0.7922418800000000 0.9450290400000000 0.3678930900000000 0.7358157599999999 0.8779179400000000 0.7671808700000000 0.7641842400000000 0.1220820600000000 0.2671808700000000 0.6269078900000000 0.5446067900000000 0.9670992200000000 0.8730921100000000 0.4553932100000000 0.4670992200000000 0.6230921100000000 0.2946067900000000 0.7170992199999999 0.8769078900000000 0.7053932100000000 0.2170992200000000 0.4858157600000000 0.3720820600000000 0.5171808700000000 0.0141842400000000 0.6279179400000000 0.0171808700000000 0.0422418800000000 0.3049709600000000 0.6178930899999999 0.4577581200000000 0.6950290400000000 0.1178930900000000 0.7077581200000000 0.5549709600000000 0.3678930900000000 0.7922418800000000 0.4450290400000000 0.8678930900000000 0.7358157599999999 0.3779179400000000 0.2671808700000000 0.7641842400000000 0.6220820600000000 0.7671808700000000 0.1979034500000000 0.0220903700000000 0.8091126399999999 0.3020965500000000 0.9779096300000000 0.3091126400000000 0.0520965500000000 0.7720903700000000 0.5591126399999999 0.4479034500000000 0.2279096300000000 0.0591126400000000 0.1979034500000000 0.5220903700000000 0.3091126400000000 0.3020965500000000 0.4779096300000000 0.8091126399999999 0.0520965500000000 0.2720903700000000 0.0591126400000000 0.4479034500000000 0.7279096300000000 0.5591126399999999 0.6979034500000000 0.0220903700000000 0.3091126400000000 0.8020965500000000 0.9779096300000000 0.8091126399999999 0.5520965500000000 0.7720903700000000 0.0591126400000000 0.9479034500000000 0.2279096300000000 0.5591126399999999 0.6979034500000000 0.5220903700000000 0.8091126399999999 0.8020965500000000 0.4779096300000000 0.3091126400000000 0.5520965500000000 0.2720903700000000 0.5591126399999999 0.9479034500000000 0.7279096300000000 0.0591126400000000 0.5000000000000000 0.0000000000000000 0.7502283600000000 0.2500000000000000 0.2500000000000000 0.5002283599999999 0.5000000000000000 0.5000000000000000 0.2502283600000000 0.2500000000000000 0.7500000000000000 0.0002283600000000 0.0000000000000000 0.0000000000000000 0.2502283600000000 0.7500000000000000 0.2500000000000000 0.0002283600000000 0.0000000000000000 0.5000000000000000 0.7502283600000000 0.7500000000000000 0.7500000000000000 0.5002283599999999vasp-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 2 3 0.000 0.000 0.000