# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c2b1824-7d95-479c-986c-3e383b05a097/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 Lu2(SO4)3 / R-3c (167) / materials id 768453](https://mdr.nims.go.jp/datasets/748cf48a-0e87-4a40-9216-7722106fce2f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Lu 174.96700000 9.00000000 PAW_PBE Lu_3 06Sep2000 18S 32.06600000 6.00000000 PAW_PBE S 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 Lu S O 1.0 9.0051029000000007 0.0000000000000000 0.0000000000000000 -4.5025514500000003 7.7986478899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.2716219799999990 Lu S O 12 18 72Direct 0.6666666700000000 0.3333333300000000 0.1895533700000000 0.3333333300000000 0.6666666700000000 0.0228867000000000 0.3333333300000000 0.6666666700000000 0.3104466300000000 0.0000000000000000 0.0000000000000000 0.1437799600000000 0.3333333300000000 0.6666666700000000 0.5228866999999999 0.0000000000000000 0.0000000000000000 0.3562200400000000 0.0000000000000000 0.0000000000000000 0.6437799600000000 0.6666666700000000 0.3333333300000000 0.4771133000000000 0.0000000000000000 0.0000000000000000 0.8562200400000000 0.6666666700000000 0.3333333300000000 0.6895533700000001 0.6666666700000000 0.3333333300000000 0.9771133000000000 0.3333333300000000 0.6666666700000000 0.8104466299999999 0.2846394200000000 0.2846394200000000 0.2500000000000000 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0.7592964100000000 0.5395833700000000 0.8425610200000000 0.9676798500000000 0.1574389800000000 0.6970223799999999 0.9676798500000000vasp-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