# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3854e2bf-657a-4374-b5c9-95664ed9785b/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 Tl4Hg3Sb2(As2S5)4 / Aea2 (41) / materials id 553948](https://mdr.nims.go.jp/datasets/ae5ffdbc-6a8d-46f6-a12c-12aa6dc3d51d)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 12Hg 200.59000000 12.00000000 PAW_PBE Hg 06Sep2000 8Sb 121.75000000 5.00000000 PAW_PBE Sb 06Sep2000 32As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 80S 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 = 375.246300 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. 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0.4821591200000000 0.9070222700000000 0.3950934700000000 0.9728615400000000 0.9081721300000000 0.6451220400000000 0.3225466500000000 0.0001513200000000 0.8733326800000000 0.6823648800000000 0.9948524000000000 0.6183082700000000 0.5204511100000000 0.6656924900000001 0.1091677900000000 0.2566505100000000 0.8787853999999999 0.7404314800000000 0.2491594200000000 0.6337227500000000 0.4953449500000000 0.3260936600000000 0.7644859600000000 0.3844028100000000 0.5288602200000000 0.6582033899999999 0.3857295900000000 0.8109042700000000 0.7347785900000000 0.1171920400000000 0.2433494900000000 0.8787853999999999 0.2404314800000000 0.8176351200000000 0.9948524000000000 0.1183082700000000 0.1890957300000000 0.7652214100000000 0.6171920399999999 0.6739063400000000 0.7355140400000000 0.8844028100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 375.246300 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 1 1 0.000 0.000 0.000