# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2420711e-d561-430f-aec8-a6761fa44843/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 Tl2Ge2S5 / C2/c (15) / materials id 12307](https://mdr.nims.go.jp/datasets/dc622da5-9ee8-4e90-bee4-b7e23848ac70) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 80S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 32Tl 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 = 403.382200 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 S Ge Tl 1.0 14.8908643099999995 0.0000000000000000 -0.4226481800000000 0.0000000000000000 14.9172934599999998 0.0000000000000000 -2.2794161399999999 0.0000000000000000 8.3861375999999996 S Ge Tl 40 16 16Direct 0.5000000000000000 0.0365038600000000 0.7500000000000000 0.5000000000000000 0.9634961399999999 0.2500000000000000 0.5000000000000000 0.3902735500000000 0.7500000000000000 0.5000000000000000 0.6097264499999999 0.2500000000000000 0.8769982900000000 0.8788877300000000 0.0438490500000000 0.1230017100000000 0.8788877300000000 0.4561509500000000 0.1230017100000000 0.1211122700000000 0.9561509500000001 0.8769982900000000 0.1211122700000000 0.5438490499999999 0.2854206400000000 0.0465198500000000 0.4280971400000000 0.7145793600000000 0.0465198500000000 0.0719028600000000 0.7145793600000000 0.9534801500000000 0.5719028600000000 0.2854206400000000 0.9534801500000000 0.9280971400000000 0.5447700900000000 0.7837175300000000 0.5587072600000000 0.4552299100000000 0.7837175300000000 0.9412927400000000 0.4552299100000000 0.2162824700000000 0.4412927400000000 0.5447700900000000 0.2162824700000000 0.0587072600000000 0.3190015300000000 0.7880045099999999 0.2316382700000000 0.6809984700000000 0.7880045099999999 0.2683617300000000 0.6809984700000000 0.2119954900000000 0.7683617300000000 0.3190015300000000 0.2119954900000000 0.7316382699999999 0.0000000000000000 0.5365038600000001 0.7500000000000000 0.0000000000000000 0.4634961400000000 0.2500000000000000 0.0000000000000000 0.8902735500000000 0.7500000000000000 0.0000000000000000 0.1097264500000000 0.2500000000000000 0.3769982900000000 0.3788877300000000 0.0438490500000000 0.6230017100000000 0.3788877300000000 0.4561509500000000 0.6230017100000000 0.6211122700000000 0.9561509500000001 0.3769982900000000 0.6211122700000000 0.5438490499999999 0.7854206400000000 0.5465198499999999 0.4280971400000000 0.2145793600000000 0.5465198499999999 0.0719028600000000 0.2145793600000000 0.4534801500000000 0.5719028600000000 0.7854206400000000 0.4534801500000000 0.9280971400000000 0.0447700900000000 0.2837175300000000 0.5587072600000000 0.9552299100000000 0.2837175300000000 0.9412927400000000 0.9552299100000000 0.7162824700000000 0.4412927400000000 0.0447700900000000 0.7162824700000000 0.0587072600000000 0.8190015300000000 0.2880045100000000 0.2316382700000000 0.1809984700000000 0.2880045100000000 0.2683617300000000 0.1809984700000000 0.7119954900000001 0.7683617300000000 0.8190015300000000 0.7119954900000001 0.7316382699999999 0.5681790400000000 0.7025568500000000 0.1111133000000000 0.4318209600000000 0.7025568500000000 0.3888867000000000 0.4318209600000000 0.2974431500000000 0.8888867000000000 0.5681790400000000 0.2974431500000000 0.6111133000000000 0.3925510400000000 0.1270929500000000 0.5899804600000000 0.6074489599999999 0.1270929500000000 0.9100195400000000 0.6074489599999999 0.8729070500000000 0.4100195400000000 0.3925510400000000 0.8729070500000000 0.0899804600000000 0.0681790400000000 0.2025568500000000 0.1111133000000000 0.9318209600000000 0.2025568500000000 0.3888867000000000 0.9318209600000000 0.7974431500000000 0.8888867000000000 0.0681790400000000 0.7974431500000000 0.6111133000000000 0.8925510400000000 0.6270929500000000 0.5899804600000000 0.1074489600000000 0.6270929500000000 0.9100195400000000 0.1074489600000000 0.3729070500000000 0.4100195400000000 0.8925510400000000 0.3729070500000000 0.0899804600000000 0.8621724400000000 0.9369109900000000 0.3951557100000000 0.1378275600000000 0.9369109900000000 0.1048442900000000 0.1378275600000000 0.0630890100000000 0.6048442900000000 0.8621724400000000 0.0630890100000000 0.8951557100000000 0.3299242700000000 0.1283416000000000 0.1055967500000000 0.6700757300000000 0.1283416000000000 0.3944032500000000 0.6700757300000000 0.8716584000000001 0.8944032500000000 0.3299242700000000 0.8716584000000001 0.6055967500000000 0.3621724400000000 0.4369109900000000 0.3951557100000000 0.6378275600000001 0.4369109900000000 0.1048442900000000 0.6378275600000001 0.5630890100000000 0.6048442900000000 0.3621724400000000 0.5630890100000000 0.8951557100000000 0.8299242700000000 0.6283415999999999 0.1055967500000000 0.1700757300000000 0.6283415999999999 0.3944032500000000 0.1700757300000000 0.3716584000000000 0.8944032500000000 0.8299242700000000 0.3716584000000000 0.6055967500000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 403.382200 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 1 1 2 0.000 0.000 0.000