# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb49622e-e6b0-4e54-8a67-95984434029a/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 ZnI2 / I4_1/acd (142) / materials id 27161](https://mdr.nims.go.jp/datasets/630be8d5-1952-41a0-b70a-e85191730036) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Zn 65.39000000 12.00000000 PAW_PBE Zn 06Sep2000 64I 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 = 359.739900 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 Zn I 1.0 12.3311067300000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3311067300000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.2444568999999994 Zn I 32 64Direct 0.8915119900000000 0.1253620500000000 0.4375520200000000 0.6253620500000000 0.3915119900000000 0.5624479800000000 0.3746379500000000 0.6084880100000001 0.5624479800000000 0.6084880100000001 0.1253620500000000 0.8124479800000000 0.3915119900000000 0.8746379500000000 0.8124479800000000 0.1253620500000000 0.6084880100000001 0.6875520200000000 0.8746379500000000 0.3915119900000000 0.6875520200000000 0.1084880100000000 0.8746379500000000 0.4375520200000000 0.1084880100000000 0.3746379500000000 0.8124479800000000 0.3746379500000000 0.1084880100000000 0.6875520200000000 0.6253620500000000 0.8915119900000000 0.6875520200000000 0.3915119900000000 0.3746379500000000 0.4375520200000000 0.6084880100000001 0.6253620500000000 0.4375520200000000 0.8746379500000000 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0.8750000000000000 0.2500000000000000 0.2669317100000000 0.1250000000000000 0.2500000000000000 0.7669317099999999 0.1250000000000000 0.2669317100000000 0.7500000000000000 0.8750000000000000 0.7330682900000001 0.2500000000000000 0.8750000000000000 0.7500000000000000 0.2330682900000000 0.1250000000000000 0.5000000000000000 0.0000000000000000 0.1184050800000000 0.0000000000000000 0.0000000000000000 0.3684050800000000 0.0000000000000000 0.0000000000000000 0.1315949200000000 0.5000000000000000 0.0000000000000000 0.8815949199999999 0.5000000000000000 0.5000000000000000 0.1315949200000000 0.0000000000000000 0.5000000000000000 0.8815949199999999 0.0000000000000000 0.5000000000000000 0.1184050800000000 0.5000000000000000 0.5000000000000000 0.3684050800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 359.739900 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 1 1 0.000 0.000 0.000