# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93aaba6f-a40a-4734-879b-8425e9d1a916/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 In(IO3)3 / R-3 (148) / materials id 23559](https://mdr.nims.go.jp/datasets/7221ac19-3466-42d2-a962-405a1e4cc64c)
## 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 6In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000 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 In I 1.0 9.6573024400000005 0.0000000100000000 0.0000000000000000 -4.8286512300000002 8.3634692299999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.2858246500000003 O In I 54 6 18Direct 0.0615862200000000 0.6328066400000000 0.2103508700000000 0.3671933600000000 0.4287795800000000 0.2103508700000000 0.5712204200000000 0.9384137800000000 0.2103508700000000 0.6050804500000000 0.7005266900000000 0.1229824600000000 0.2994733100000000 0.9045537500000000 0.1229824600000000 0.0954462500000000 0.3949195500000000 0.1229824600000000 0.5225059599999999 0.8197428300000000 0.3937045000000000 0.1802571700000000 0.7027631400000001 0.3937045000000000 0.8247205000000000 0.2894512900000000 0.2406877600000000 0.4647307900000000 0.1752795000000000 0.2406877600000000 0.7105487100000000 0.5352692100000001 0.2406877600000000 0.8419461699999999 0.0438820400000000 0.0926455700000000 0.2019358700000000 0.1580538300000000 0.0926455700000000 0.9561179600000000 0.7980641300000000 0.0926455700000000 0.3694298100000000 0.8558393000000000 0.9396288400000000 0.4864094900000000 0.6305701900000000 0.9396288400000000 0.1441607000000000 0.5135905100000000 0.9396288400000000 0.2972368600000000 0.4774940400000000 0.3937045000000000 0.7282528900000000 0.9661399700000000 0.5436842000000000 0.0338600300000000 0.7621129200000000 0.5436842000000000 0.2378870800000000 0.2717471100000000 0.5436842000000000 0.2717471100000000 0.0338600300000000 0.4563158000000000 0.9661399700000000 0.2378870800000000 0.4563158000000000 0.7621129200000000 0.7282528900000000 0.4563158000000000 0.1891726300000000 0.1530761600000000 0.7270378300000000 0.8469238400000000 0.0360964700000000 0.7270378300000000 0.4913871600000000 0.6227846200000000 0.5740211000000000 0.1313974600000000 0.5086128400000001 0.5740211000000000 0.3772153800000000 0.8686025400000000 0.5740211000000000 0.5086128400000001 0.3772153800000000 0.4259789000000000 0.8686025400000000 0.4913871600000000 0.4259789000000000 0.6227846200000000 0.1313974600000000 0.4259789000000000 0.0360964700000000 0.1891726300000000 0.2729621700000000 0.1530761600000000 0.9639035300000000 0.2729621700000000 0.8108273699999999 0.8469238400000000 0.2729621700000000 0.9639035300000000 0.8108273699999999 0.7270378300000000 0.3949195500000000 0.2994733100000000 0.8770175400000000 0.7005266900000000 0.0954462500000000 0.8770175400000000 0.9045537500000000 0.6050804500000000 0.8770175400000000 0.9384137800000000 0.3671933600000000 0.7896491300000000 0.6328066400000000 0.5712204200000000 0.7896491300000000 0.4287795800000000 0.0615862200000000 0.7896491300000000 0.8558393000000000 0.4864094900000000 0.0603711600000000 0.5135905100000000 0.3694298100000000 0.0603711600000000 0.1580538300000000 0.9561179600000000 0.9073544300000000 0.7980641300000000 0.8419461699999999 0.9073544300000000 0.0438820400000000 0.2019358700000000 0.9073544300000000 0.1752795000000000 0.7105487100000000 0.7593122400000000 0.5352692100000001 0.8247205000000000 0.7593122400000000 0.2894512900000000 0.4647307900000000 0.7593122400000000 0.7027631400000001 0.5225059599999999 0.6062955000000000 0.8197428300000000 0.2972368600000000 0.6062955000000000 0.4774940400000000 0.1802571700000000 0.6062955000000000 0.6305701900000000 0.1441607000000000 0.0603711600000000 0.3333333300000000 0.6666666700000000 0.4891491000000000 0.3333333300000000 0.6666666700000000 0.8441842400000000 0.0000000000000000 0.0000000000000000 0.8224824300000000 0.0000000000000000 0.0000000000000000 0.1775175700000000 0.6666666700000000 0.3333333300000000 0.1558157600000000 0.6666666700000000 0.3333333300000000 0.5108509000000000 0.6249968800000000 0.9531469500000000 0.0852859600000000 0.6198136100000000 0.6614833900000000 0.2480473700000000 0.3385166100000000 0.9583302100000000 0.2480473700000000 0.0416697900000000 0.3801863900000000 0.2480473700000000 0.3281500600000000 0.3750031200000000 0.0852859600000000 0.0468530500000000 0.6718499400000000 0.0852859600000000 0.2916635500000000 0.2864802800000000 0.4186192900000000 0.2864802800000000 0.9948167200000000 0.5813807100000000 0.0051832800000000 0.2916635500000000 0.5813807100000000 0.7083364500000000 0.7135197200000001 0.5813807100000000 0.9948167200000000 0.7083364500000000 0.4186192900000000 0.7135197200000001 0.0051832800000000 0.4186192900000000 0.9583302100000000 0.6198136100000000 0.7519526300000000 0.9531469500000000 0.3281500600000000 0.9147140400000000 0.6718499400000000 0.6249968800000000 0.9147140400000000 0.3750031200000000 0.0468530500000000 0.9147140400000000 0.6614833900000000 0.0416697900000000 0.7519526300000000 0.3801863900000000 0.3385166100000000 0.7519526300000000vasp-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