# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b61add5-b996-4822-bcff-6c52900ebebc/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 Cd4P2I3 / Pbca (61) / materials id 568545](https://mdr.nims.go.jp/datasets/2ebc680c-c732-4b88-b66a-b2608481d10d) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 64Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 48I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 356.636800 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 P I 1.0 12.4740174499999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.9222195299999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5827618000000001 Cd P I 32 16 24Direct 0.2966185800000000 0.9125610500000000 0.9218657900000000 0.2966185800000000 0.5874389500000000 0.4218657900000000 0.0877731800000000 0.9355533900000000 0.7082212299999999 0.0948241300000000 0.0150421600000000 0.0719773300000000 0.5948241300000000 0.0150421600000000 0.4280226700000000 0.4122268200000000 0.0644466100000000 0.2082212300000000 0.4572827000000000 0.2131398700000000 0.9313299800000000 0.4572827000000000 0.2868601300000000 0.4313299800000000 0.9572827000000000 0.2131398700000000 0.5686700200000000 0.5427173000000001 0.7868601300000000 0.0686700200000000 0.5877731800000000 0.9355533900000000 0.7917787700000000 0.5427173000000001 0.7131398700000000 0.5686700200000000 0.2033814200000000 0.0874389500000000 0.4218657900000000 0.0427173000000000 0.7131398700000000 0.9313299800000000 0.0948241300000000 0.4849578400000000 0.5719773300000000 0.9572827000000000 0.2868601300000000 0.0686700200000000 0.9051758700000000 0.9849578400000000 0.9280226700000000 0.4122268200000000 0.4355533900000000 0.7082212299999999 0.0877731800000000 0.5644466100000001 0.2082212300000000 0.4051758700000000 0.5150421600000000 0.0719773300000000 0.7033814199999999 0.0874389500000000 0.0781342100000000 0.5948241300000000 0.4849578400000000 0.9280226700000000 0.9122268200000000 0.0644466100000000 0.2917787700000000 0.2033814200000000 0.4125610500000000 0.9218657900000000 0.9051758700000000 0.5150421600000000 0.4280226700000000 0.9122268200000000 0.4355533900000000 0.7917787700000000 0.0427173000000000 0.7868601300000000 0.4313299800000000 0.4051758700000000 0.9849578400000000 0.5719773300000000 0.7966185800000000 0.9125610500000000 0.5781342100000000 0.7033814199999999 0.4125610500000000 0.5781342100000000 0.5877731800000000 0.5644466100000001 0.2917787700000000 0.7966185800000000 0.5874389500000000 0.0781342100000000 0.0537769200000000 0.4536614900000000 0.0489730800000000 0.5945476300000000 0.8960654100000001 0.5966387799999999 0.0537769200000000 0.0463385100000000 0.5489730800000000 0.4054523700000000 0.3960654100000000 0.9033612200000000 0.9462230800000000 0.5463385100000000 0.9510269200000000 0.0945476300000000 0.8960654100000001 0.9033612200000000 0.5945476300000000 0.6039345899999999 0.0966387800000000 0.0945476300000000 0.6039345899999999 0.4033612200000000 0.4462230800000000 0.5463385100000000 0.5489730800000000 0.9054523700000000 0.1039345900000000 0.0966387800000000 0.9462230800000000 0.9536614900000000 0.4510269200000000 0.9054523700000000 0.3960654100000000 0.5966387799999999 0.4462230800000000 0.9536614900000000 0.0489730800000000 0.5537769200000000 0.4536614900000000 0.4510269200000000 0.5537769200000000 0.0463385100000000 0.9510269200000000 0.4054523700000000 0.1039345900000000 0.4033612200000000 0.1852609600000000 0.5789490700000000 0.7546998800000000 0.7473856500000000 0.3195933200000000 0.9289364700000000 0.6852609599999999 0.5789490700000000 0.7453001200000000 0.7526143500000000 0.6804066799999999 0.4289364700000000 0.3147390400000000 0.4210509300000000 0.2546998800000000 0.5636004800000001 0.2550099400000000 0.6750515200000000 0.8147390400000000 0.0789490700000000 0.7453001200000000 0.2473856500000000 0.3195933200000000 0.5710635300000000 0.5636004800000001 0.2449900600000000 0.1750515200000000 0.0636004800000000 0.2550099400000000 0.8249484800000000 0.6852609599999999 0.9210509300000000 0.2453001200000000 0.4363995200000000 0.7449900600000000 0.3249484800000000 0.8147390400000000 0.4210509300000000 0.2453001200000000 0.4363995200000000 0.7550099400000000 0.8249484800000000 0.7526143500000000 0.8195933200000000 0.9289364700000000 0.2526143500000000 0.8195933200000000 0.5710635300000000 0.9363995200000000 0.7550099400000000 0.6750515200000000 0.3147390400000000 0.0789490700000000 0.7546998800000000 0.2526143500000000 0.6804066799999999 0.0710635300000000 0.9363995200000000 0.7449900600000000 0.1750515200000000 0.7473856500000000 0.1804066800000000 0.4289364700000000 0.1852609600000000 0.9210509300000000 0.2546998800000000 0.0636004800000000 0.2449900600000000 0.3249484800000000 0.2473856500000000 0.1804066800000000 0.0710635300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 356.636800 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