# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6a59244-864a-4ce8-8d81-efeb1fcce220/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 Tl4SiSe4 / C2/c (15) / materials id 28334](https://mdr.nims.go.jp/datasets/b13ec0cb-b9af-4921-b4a0-3d846a60e4aa) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 64Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 64Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 318.948500 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 Si Se Tl 1.0 11.4950916400000001 0.0000000000000000 -0.0324651000000000 0.0000000000000000 7.2085921199999996 0.0000000000000000 -4.1147479999999996 0.0000000000000000 24.2075179600000006 Si Se Tl 8 32 32Direct 0.4364737600000000 0.1227472300000000 0.3761005800000000 0.4364737600000000 0.8772527700000000 0.8761005800000000 0.0635262400000000 0.3772527700000000 0.6238994200000000 0.0635262400000000 0.6227472300000000 0.1238994200000000 0.9364737600000000 0.6227472300000000 0.3761005800000000 0.9364737600000000 0.3772527700000000 0.8761005800000000 0.5635262400000001 0.8772527700000000 0.6238994200000000 0.5635262400000001 0.1227472300000000 0.1238994200000000 0.8473979100000000 0.5418379099999999 0.2887353500000000 0.0994760600000000 0.1929538000000000 0.8812117400000000 0.5994760600000000 0.3070462000000000 0.3812117400000000 0.4005239400000000 0.3070462000000000 0.1187882600000000 0.5145364600000000 0.1499314600000000 0.5767562500000001 0.9005239400000000 0.1929538000000000 0.6187882600000000 0.9854635400000000 0.3500685400000000 0.4232437500000000 0.0145364600000000 0.3500685400000000 0.0767562500000000 0.3012937600000000 0.7214026200000000 0.9171593000000000 0.1987062400000000 0.2214026200000000 0.5828407000000000 0.1987062400000000 0.7785973800000000 0.0828407000000000 0.3012937600000000 0.2785973800000000 0.4171593000000000 0.1526020900000000 0.5418379099999999 0.2112646500000000 0.6526020900000000 0.9581620900000000 0.7112646499999999 0.3473979100000000 0.9581620900000000 0.7887353500000001 0.4854635400000000 0.1499314600000000 0.9232437500000000 0.3473979100000000 0.0418379100000000 0.2887353500000000 0.5994760600000000 0.6929538000000000 0.8812117400000000 0.0994760600000000 0.8070462000000000 0.3812117400000000 0.9005239400000000 0.8070462000000000 0.1187882600000000 0.0145364600000000 0.6499314600000000 0.5767562500000001 0.4005239400000000 0.6929538000000000 0.6187882600000000 0.4854635400000000 0.8500685400000000 0.4232437500000000 0.5145364600000000 0.8500685400000000 0.0767562500000000 0.8012937600000000 0.2214026200000000 0.9171593000000000 0.6987062399999999 0.7214026200000000 0.5828407000000000 0.6987062399999999 0.2785973800000000 0.0828407000000000 0.8012937600000000 0.7785973800000000 0.4171593000000000 0.6526020900000000 0.0418379100000000 0.2112646500000000 0.1526020900000000 0.4581620900000000 0.7112646499999999 0.8473979100000000 0.4581620900000000 0.7887353500000001 0.9854635400000000 0.6499314600000000 0.9232437500000000 0.5000000000000000 0.3323726100000000 0.2500000000000000 0.0000000000000000 0.1676273900000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.3087949300000000 0.6299025200000000 0.3354518100000000 0.1912050700000000 0.1299025200000000 0.1645481900000000 0.1912050700000000 0.8700974800000000 0.6645481900000000 0.3087949300000000 0.3700974800000000 0.8354518100000000 0.8927777800000000 0.2217625700000000 0.1811122200000000 0.1072222200000000 0.2217625700000000 0.3188877800000000 0.6072222199999999 0.2782374300000000 0.8188877800000001 0.3927777800000000 0.2782374300000000 0.6811122199999999 0.1914103400000000 0.5416961400000000 0.5011914000000000 0.8085896600000000 0.5416961400000000 0.9988086000000000 0.3085896600000000 0.9583038600000000 0.4988086000000000 0.6914103400000000 0.9583038600000000 0.0011914000000000 0.0000000000000000 0.8323726100000000 0.2500000000000000 0.5000000000000000 0.6676273900000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.8087949300000000 0.1299025200000000 0.3354518100000000 0.6912050700000000 0.6299025200000000 0.1645481900000000 0.6912050700000000 0.3700974800000000 0.6645481900000000 0.8087949300000000 0.8700974800000000 0.8354518100000000 0.3927777800000000 0.7217625700000000 0.1811122200000000 0.6072222199999999 0.7217625700000000 0.3188877800000000 0.1072222200000000 0.7782374300000000 0.8188877800000001 0.8927777800000000 0.7782374300000000 0.6811122199999999 0.6914103400000000 0.0416961400000000 0.5011914000000000 0.3085896600000000 0.0416961400000000 0.9988086000000000 0.8085896600000000 0.4583038600000000 0.4988086000000000 0.1914103400000000 0.4583038600000000 0.0011914000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 318.948500 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 3 1 0.000 0.000 0.000