# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/368d3b5f-d0bd-4afe-9650-09f3a020f557/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(SeO4)3 / R-3 (148) / materials id 756970](https://mdr.nims.go.jp/datasets/f133f165-983a-41c3-9d11-b59a4add5ca1)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 18Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Al Se O 1.0 8.3312185799999998 0.0000000500000000 0.0000000000000000 -4.1656093399999996 7.2150469099999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.4076685299999987 Al Se O 12 18 72Direct 0.3333333300000000 0.6666666700000000 0.3157242600000000 0.6666666700000000 0.3333333300000000 0.1908394600000000 0.0000000000000000 0.0000000000000000 0.1424938700000000 0.3333333300000000 0.6666666700000000 0.0176090700000000 0.0000000000000000 0.0000000000000000 0.6490575900000000 0.3333333300000000 0.6666666700000000 0.5241728000000000 0.6666666700000000 0.3333333300000000 0.4758272000000000 0.0000000000000000 0.0000000000000000 0.3509424100000000 0.6666666700000000 0.3333333300000000 0.9823909300000000 0.0000000000000000 0.0000000000000000 0.8575061300000000 0.3333333300000000 0.6666666700000000 0.8091605400000000 0.6666666700000000 0.3333333300000000 0.6842757400000000 0.2870290100000000 0.0025106800000000 0.2511515500000000 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0.8134619900000000 0.4880571000000000 0.8573438600000001 0.7549743900000000 0.7576975800000000 0.2101101400000000 0.7328322000000000vasp-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