# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a64663d4-1c40-436f-a0da-9fa6a501de42/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 Al2(SO4)3 / R-3 (148) / materials id 4417](https://mdr.nims.go.jp/datasets/c4bfc051-2cf6-4a46-874c-cb6d20922262)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 18S 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 = 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 Al S 1.0 8.0569078600000008 0.0000000400000000 0.0000000000000000 -4.0284539700000002 6.9774868500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.4977635199999995 O Al S 72 12 18Direct 0.1164106700000000 0.5224904800000000 0.0685160600000000 0.4060797900000000 0.8835893300000000 0.0685160600000000 0.4775095200000000 0.5939202100000001 0.0685160600000000 0.5502560000000001 0.8108428599999999 0.2648172700000000 0.2605868800000000 0.4497440000000000 0.2648172700000000 0.1891571400000000 0.7394131200000000 0.2648172700000000 0.0206875800000000 0.1938923400000000 0.0906030500000000 0.1732047700000000 0.9793124200000000 0.0906030500000000 0.8061076600000000 0.8267952300000000 0.0906030500000000 0.6459790900000000 0.1394410000000000 0.2427302900000000 0.0145080000000000 0.8141158300000000 0.1923236200000000 0.1858841700000000 0.2003921500000000 0.1923236200000000 0.7996078500000000 0.9854920000000000 0.1923236200000000 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0.7494596300000000 0.7111597000000001 0.7132318900000000 0.7494596300000000 0.2867681100000000 0.9979278200000000 0.7494596300000000vasp-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 3 3 1 0.000 0.000 0.000