# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1b46eec-2b43-4b67-abd9-38f9bbf897f0/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 Dy2S3 / I-42d (122) / materials id 32826](https://mdr.nims.go.jp/datasets/93b44e34-3713-45f7-8c4a-0defe60c3335) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Dy 162.50000000 9.00000000 PAW_PBE Dy_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 Dy S 1.0 8.1774688100000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.1774688100000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 24.5004393000000000 Dy S 32 48Direct 0.8640808600000001 0.7420399100000000 0.4606689000000000 0.0000000000000000 0.5000000000000000 0.9160210100000000 0.7500000000000000 0.1178811400000000 0.8750000000000000 0.1359191400000000 0.2420399100000000 0.7893311000000001 0.5000000000000000 0.5000000000000000 0.8339789900000000 0.2500000000000000 0.8821188600000001 0.8750000000000000 0.8640808600000001 0.7579600900000000 0.7893311000000001 0.2579600900000000 0.6359191399999999 0.7106688999999999 0.6178811399999999 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.0000000000000000 0.6660210100000000 0.3821188600000000 0.2500000000000000 0.6250000000000000 0.7420399100000000 0.3640808600000000 0.7106688999999999 0.0000000000000000 0.5000000000000000 0.5839789900000000 0.7420399100000000 0.1359191400000000 0.5393311000000001 0.1359191400000000 0.2579600900000000 0.4606689000000000 0.2579600900000000 0.8640808600000001 0.5393311000000001 0.3640808600000000 0.2420399100000000 0.9606689000000000 0.5000000000000000 0.0000000000000000 0.4160210100000000 0.2500000000000000 0.6178811399999999 0.3750000000000000 0.6359191399999999 0.7420399100000000 0.2893311000000000 0.0000000000000000 0.0000000000000000 0.3339789900000000 0.7500000000000000 0.3821188600000000 0.3750000000000000 0.3640808600000000 0.2579600900000000 0.2893311000000000 0.7579600900000000 0.1359191400000000 0.2106689000000000 0.1178811400000000 0.2500000000000000 0.1250000000000000 0.5000000000000000 0.5000000000000000 0.1660210100000000 0.8821188600000001 0.7500000000000000 0.1250000000000000 0.2420399100000000 0.8640808600000001 0.2106689000000000 0.5000000000000000 0.0000000000000000 0.0839789900000000 0.2420399100000000 0.6359191399999999 0.0393311000000000 0.6359191399999999 0.7579600900000000 0.9606689000000000 0.7579600900000000 0.3640808600000000 0.0393311000000000 0.3235339600000000 0.5706519500000000 0.9334296600000000 0.9275169599999999 0.8187745300000000 0.8953688600000000 0.6764660400000000 0.4293480500000000 0.9334296600000000 0.8235339600000000 0.4293480500000000 0.8165703400000000 0.1764660400000000 0.5706519500000000 0.8165703400000000 0.5724830400000001 0.8187745300000000 0.8546311400000000 0.0724830400000000 0.1812254700000000 0.8953688600000000 0.8267541600000000 0.0793245900000000 0.7662267600000000 0.4275169600000000 0.1812254700000000 0.8546311400000000 0.4206754100000000 0.3267541600000000 0.7337732400000000 0.1732458400000000 0.9206754100000000 0.7662267600000000 0.3187745300000000 0.9275169599999999 0.6453688600000000 0.6812254700000000 0.0724830400000000 0.6453688600000000 0.0706519500000000 0.3235339600000000 0.6834296600000000 0.5793245899999999 0.6732458400000000 0.7337732400000000 0.3187745300000000 0.5724830400000001 0.6046311400000000 0.9293480500000000 0.6764660400000000 0.6834296600000000 0.9293480500000000 0.8235339600000000 0.5665703400000000 0.6812254700000000 0.4275169600000000 0.6046311400000000 0.8267541600000000 0.4206754100000000 0.4837732400000000 0.1732458400000000 0.5793245899999999 0.4837732400000000 0.0706519500000000 0.1764660400000000 0.5665703400000000 0.5793245899999999 0.8267541600000000 0.5162267600000000 0.4206754100000000 0.1732458400000000 0.5162267600000000 0.8235339600000000 0.0706519500000000 0.4334296600000000 0.4275169600000000 0.3187745300000000 0.3953688600000000 0.1764660400000000 0.9293480500000000 0.4334296600000000 0.3235339600000000 0.9293480500000000 0.3165703400000000 0.6764660400000000 0.0706519500000000 0.3165703400000000 0.0724830400000000 0.3187745300000000 0.3546311400000000 0.5724830400000001 0.6812254700000000 0.3953688600000000 0.3267541600000000 0.5793245899999999 0.2662267600000000 0.9275169599999999 0.6812254700000000 0.3546311400000000 0.9206754100000000 0.8267541600000000 0.2337732400000000 0.6732458400000000 0.4206754100000000 0.2662267600000000 0.8187745300000000 0.4275169600000000 0.1453688600000000 0.1812254700000000 0.5724830400000001 0.1453688600000000 0.5706519500000000 0.8235339600000000 0.1834296600000000 0.0793245900000000 0.1732458400000000 0.2337732400000000 0.8187745300000000 0.0724830400000000 0.1046311400000000 0.4293480500000000 0.1764660400000000 0.1834296600000000 0.4293480500000000 0.3235339600000000 0.0665703400000000 0.1812254700000000 0.9275169599999999 0.1046311400000000 0.3267541600000000 0.9206754100000000 0.9837732400000000 0.6732458400000000 0.0793245900000000 0.9837732400000000 0.5706519500000000 0.6764660400000000 0.0665703400000000 0.0793245900000000 0.3267541600000000 0.0162267600000000 0.9206754100000000 0.6732458400000000 0.0162267600000000vasp-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