# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18b2ad38-0672-4c3c-8b7c-aec66e990436/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 Ho2S3 / I-42d (122) / materials id 32787](https://mdr.nims.go.jp/datasets/231f3405-5083-4867-8d73-ff8a68545478) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Ho 164.93000000 9.00000000 PAW_PBE Ho_3 06Sep2000 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Ho S 1.0 8.1445860900000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.1445860900000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 24.4038202099999992 Ho S 32 48Direct 0.0000000000000000 0.5000000000000000 0.0840495400000000 0.3824209800000000 0.7500000000000000 0.1250000000000000 0.2582226100000000 0.3639557600000000 0.2107529400000000 0.0000000000000000 0.0000000000000000 0.1659504600000000 0.6175790200000000 0.2500000000000000 0.1250000000000000 0.7417773900000000 0.6360442399999999 0.2107529400000000 0.8639557600000000 0.2417773900000000 0.2892470600000000 0.7500000000000000 0.8824209800000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3340495400000000 0.2500000000000000 0.1175790200000000 0.3750000000000000 0.1360442400000000 0.7582226100000000 0.2892470600000000 0.0000000000000000 0.5000000000000000 0.4159504600000000 0.3639557600000000 0.7582226100000000 0.4607529400000000 0.2417773900000000 0.3639557600000000 0.5392470600000000 0.7582226100000000 0.6360442399999999 0.5392470600000000 0.6360442399999999 0.2417773900000000 0.4607529400000000 0.5000000000000000 0.0000000000000000 0.5840495400000000 0.8824209800000000 0.2500000000000000 0.6250000000000000 0.7582226100000000 0.8639557600000000 0.7107529400000000 0.5000000000000000 0.5000000000000000 0.6659504600000000 0.1175790200000000 0.7500000000000000 0.6250000000000000 0.2417773900000000 0.1360442400000000 0.7107529400000000 0.3639557600000000 0.7417773900000000 0.7892470600000000 0.2500000000000000 0.3824209800000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8340495400000000 0.7500000000000000 0.6175790200000000 0.8750000000000000 0.6360442399999999 0.2582226100000000 0.7892470600000000 0.5000000000000000 0.0000000000000000 0.9159504600000000 0.8639557600000000 0.2582226100000000 0.9607529400000000 0.7417773900000000 0.8639557600000000 0.0392470600000000 0.2582226100000000 0.1360442400000000 0.0392470600000000 0.1360442400000000 0.7417773900000000 0.9607529400000000 0.6816062700000001 0.5720308400000000 0.1048403900000000 0.0698120100000000 0.8229120000000000 0.0664045600000000 0.9301879900000000 0.1770880000000000 0.0664045600000000 0.0698120100000000 0.6770880000000000 0.1835954400000000 0.9301879900000000 0.3229120000000000 0.1835954400000000 0.6816062700000001 0.9279691600000000 0.1451596100000000 0.3183937300000000 0.4279691600000000 0.1048403900000000 0.3183937300000000 0.0720308400000000 0.1451596100000000 0.1739153300000000 0.0791238700000000 0.2663723600000000 0.5791238700000000 0.3260846700000000 0.2336276400000000 0.5720308400000000 0.1816062700000000 0.3548403900000000 0.4208761300000000 0.6739153300000000 0.2336276400000000 0.4279691600000000 0.8183937300000000 0.3548403900000000 0.8260846700000000 0.9208761300000000 0.2663723600000000 0.1770880000000000 0.4301879900000000 0.3164045600000000 0.8229120000000000 0.5698120099999999 0.3164045600000000 0.6770880000000000 0.5698120099999999 0.4335954400000000 0.0720308400000000 0.8183937300000000 0.3951596100000000 0.9279691600000000 0.1816062700000000 0.3951596100000000 0.0791238700000000 0.6739153300000000 0.5163723600000000 0.9208761300000000 0.3260846700000000 0.5163723600000000 0.6739153300000000 0.9208761300000000 0.4836276400000000 0.3229120000000000 0.4301879900000000 0.4335954400000000 0.3260846700000000 0.0791238700000000 0.4836276400000000 0.1816062700000000 0.0720308400000000 0.6048403900000000 0.5698120099999999 0.3229120000000000 0.5664045600000001 0.4301879900000000 0.6770880000000000 0.5664045600000001 0.5698120099999999 0.1770880000000000 0.6835954399999999 0.4301879900000000 0.8229120000000000 0.6835954399999999 0.1816062700000000 0.4279691600000000 0.6451596100000000 0.8183937300000000 0.9279691600000000 0.6048403900000000 0.8183937300000000 0.5720308400000000 0.6451596100000000 0.6739153300000000 0.5791238700000000 0.7663723600000000 0.0791238700000000 0.8260846700000000 0.7336276400000000 0.0720308400000000 0.6816062700000001 0.8548403900000000 0.9208761300000000 0.1739153300000000 0.7336276400000000 0.9279691600000000 0.3183937300000000 0.8548403900000000 0.3260846700000000 0.4208761300000000 0.7663723600000000 0.6770880000000000 0.9301879900000000 0.8164045600000001 0.3229120000000000 0.0698120100000000 0.8164045600000001 0.1770880000000000 0.0698120100000000 0.9335954399999999 0.5720308400000000 0.3183937300000000 0.8951596100000000 0.4279691600000000 0.6816062700000001 0.8951596100000000 0.5791238700000000 0.1739153300000000 0.0163723600000000 0.4208761300000000 0.8260846700000000 0.0163723600000000 0.1739153300000000 0.4208761300000000 0.9836276400000000 0.8229120000000000 0.9301879900000000 0.9335954399999999 0.8260846700000000 0.5791238700000000 0.9836276400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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 1 0.000 0.000 0.000