# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4dc8f02e-7ab7-421a-b36d-125bb6c60dfa/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 Sc(IO3)3 / R-3 (148) / materials id 30002](https://mdr.nims.go.jp/datasets/5cd856b6-7325-4dd8-b2b2-2cc1651ac949)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 54O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 6Sc 44.95600000 11.00000000 PAW_PBE Sc_sv 07Sep2000 18I 126.90400000 7.00000000 PAW_PBE I 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 O Sc I 1.0 9.6631159199999992 -0.0000000500000000 0.0000000000000000 -4.8315579199999998 8.3685038800000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.0535962300000001 O Sc I 54 6 18Direct 0.0960027000000000 0.6930103800000000 0.1198792400000000 0.5970076799999999 0.9039973000000000 0.1198792400000000 0.3069896200000000 0.4029923200000000 0.1198792400000000 0.5706639700000000 0.6403229600000000 0.2134540900000000 0.0696589900000000 0.4293360300000000 0.2134540900000000 0.3596770400000000 0.9303410100000000 0.2134540900000000 0.3638981300000000 0.5114257900000000 0.9328644400000000 0.1475276600000000 0.6361018700000001 0.9328644400000000 0.1946166100000000 0.0327235500000000 0.0937627700000000 0.9672764500000000 0.1618930600000000 0.0937627700000000 0.8381069400000000 0.8053833900000000 0.0937627700000000 0.4720500600000000 0.3006097800000000 0.2395705600000000 0.6993902200000000 0.1714402800000000 0.2395705600000000 0.8285597200000000 0.5279499400000001 0.2395705600000000 0.1780924600000000 0.4808609900000000 0.4004689000000000 0.5191390100000000 0.6972314700000000 0.4004689000000000 0.3027685300000000 0.8219075400000000 0.4004689000000000 0.4885742100000000 0.8524723400000001 0.9328644400000000 0.7626693700000000 0.0263437100000000 0.4532125800000000 0.2636743400000000 0.2373306300000000 0.4532125800000000 0.9736562900000000 0.7363256600000000 0.4532125800000000 0.2373306300000000 0.9736562900000000 0.5467874200000000 0.7363256600000000 0.7626693700000000 0.5467874200000000 0.0263437100000000 0.2636743400000000 0.5467874200000000 0.0305648000000000 0.8447591300000000 0.2661977700000000 0.8141943200000000 0.9694352000000001 0.2661977700000000 0.8612832699999999 0.3660568900000000 0.4270961000000000 0.6339431099999999 0.4952263900000000 0.4270961000000000 0.5047736100000000 0.1387167300000000 0.4270961000000000 0.1387167300000000 0.6339431099999999 0.5729039000000000 0.3660568900000000 0.5047736100000000 0.5729039000000000 0.4952263900000000 0.8612832699999999 0.5729039000000000 0.8447591300000000 0.8141943200000000 0.7338022300000000 0.1858056800000000 0.0305648000000000 0.7338022300000000 0.9694352000000001 0.1552408700000000 0.7338022300000000 0.1552408700000000 0.1858056800000000 0.2661977700000000 0.4293360300000000 0.3596770400000000 0.7865459100000000 0.9303410100000000 0.5706639700000000 0.7865459100000000 0.6403229600000000 0.0696589900000000 0.7865459100000000 0.9039973000000000 0.3069896200000000 0.8801207600000001 0.4029923200000000 0.0960027000000000 0.8801207600000001 0.6930103800000000 0.5970076799999999 0.8801207600000001 0.6972314700000000 0.1780924600000000 0.5995311000000000 0.4808609900000000 0.3027685300000000 0.5995311000000000 0.5279499400000001 0.6993902200000000 0.7604294400000000 0.3006097800000000 0.8285597200000000 0.7604294400000000 0.1714402800000000 0.4720500600000000 0.7604294400000000 0.8053833900000000 0.9672764500000000 0.9062372300000000 0.0327235500000000 0.8381069400000000 0.9062372300000000 0.1618930600000000 0.1946166100000000 0.9062372300000000 0.5114257900000000 0.1475276600000000 0.0671355600000000 0.8524723400000001 0.3638981300000000 0.0671355600000000 0.6361018700000001 0.4885742100000000 0.0671355600000000 0.8219075400000000 0.5191390100000000 0.5995311000000000 0.3333333300000000 0.6666666700000000 0.4910963200000000 0.3333333300000000 0.6666666700000000 0.8422370200000000 0.0000000000000000 0.0000000000000000 0.8244296500000000 0.0000000000000000 0.0000000000000000 0.1755703500000000 0.6666666700000000 0.3333333300000000 0.1577629800000000 0.6666666700000000 0.3333333300000000 0.5089036800000000 0.0432928700000000 0.6622554899999999 0.2476012900000000 0.6189626100000001 0.9567071300000000 0.2476012900000000 0.3377445100000000 0.3810373900000000 0.2476012900000000 0.6233738000000000 0.6710778399999999 0.0857320400000000 0.0477040500000000 0.3766262000000000 0.0857320400000000 0.3289221600000000 0.9522959500000000 0.0857320400000000 0.7099595400000001 0.9955888300000000 0.5809346300000000 0.2856292800000000 0.2900404600000000 0.5809346300000000 0.0044111700000000 0.7143707200000000 0.5809346300000000 0.2900404600000000 0.0044111700000000 0.4190653700000000 0.7143707200000000 0.7099595400000001 0.4190653700000000 0.9955888300000000 0.2856292800000000 0.4190653700000000 0.3766262000000000 0.3289221600000000 0.9142679600000000 0.9522959500000000 0.6233738000000000 0.9142679600000000 0.6710778399999999 0.0477040500000000 0.9142679600000000 0.9567071300000000 0.3377445100000000 0.7523987100000000 0.3810373900000000 0.0432928700000000 0.7523987100000000 0.6622554899999999 0.6189626100000001 0.7523987100000000vasp-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 2 2 1 0.000 0.000 0.000