# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad347242-3e4e-4231-9101-33cc10651e78/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 Sm2S3 / I-42d (122) / materials id 32645](https://mdr.nims.go.jp/datasets/e2f63fd2-79c6-45c8-9393-914e72e2aaa3) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32Sm 150.36000000 11.00000000 PAW_PBE Sm_3 07Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Sm 1.0 8.3521153699999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.3521153699999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.0110834299999993 S Sm 48 32Direct 0.3256872200000000 0.5734225399999999 0.9328372600000000 0.9259763200000000 0.8200836700000000 0.8960270500000000 0.6743127799999999 0.4265774600000000 0.9328372600000000 0.8256872200000001 0.4265774600000000 0.8171627400000000 0.1743127800000000 0.5734225399999999 0.8171627400000000 0.5740236800000000 0.8200836700000000 0.8539729500000000 0.0740236800000000 0.1799163300000000 0.8960270500000000 0.8295178700000000 0.0802718400000000 0.7657390300000000 0.4259763200000000 0.1799163300000000 0.8539729500000000 0.4197281600000000 0.3295178700000000 0.7342609700000000 0.1704821300000000 0.9197281600000000 0.7657390300000000 0.3200836700000000 0.9259763200000000 0.6460270500000000 0.6799163300000000 0.0740236800000000 0.6460270500000000 0.5802718400000000 0.6704821300000000 0.7342609700000000 0.0734225400000000 0.3256872200000000 0.6828372600000000 0.3200836700000000 0.5740236800000000 0.6039729500000000 0.9265774600000000 0.6743127799999999 0.6828372600000000 0.9265774600000000 0.8256872200000001 0.5671627400000000 0.6799163300000000 0.4259763200000000 0.6039729500000000 0.8295178700000000 0.4197281600000000 0.4842609700000000 0.1704821300000000 0.5802718400000000 0.4842609700000000 0.0734225400000000 0.1743127800000000 0.5671627400000000 0.5802718400000000 0.8295178700000000 0.5157390300000000 0.4197281600000000 0.1704821300000000 0.5157390300000000 0.8256872200000001 0.0734225400000000 0.4328372600000000 0.4259763200000000 0.3200836700000000 0.3960270500000000 0.1743127800000000 0.9265774600000000 0.4328372600000000 0.3256872200000000 0.9265774600000000 0.3171627400000000 0.6743127799999999 0.0734225400000000 0.3171627400000000 0.0740236800000000 0.3200836700000000 0.3539729500000000 0.5740236800000000 0.6799163300000000 0.3960270500000000 0.3295178700000000 0.5802718400000000 0.2657390300000000 0.9259763200000000 0.6799163300000000 0.3539729500000000 0.9197281600000000 0.8295178700000000 0.2342609700000000 0.6704821300000000 0.4197281600000000 0.2657390300000000 0.8200836700000000 0.4259763200000000 0.1460270500000000 0.1799163300000000 0.5740236800000000 0.1460270500000000 0.0802718400000000 0.1704821300000000 0.2342609700000000 0.5734225399999999 0.8256872200000001 0.1828372600000000 0.8200836700000000 0.0740236800000000 0.1039729500000000 0.4265774600000000 0.1743127800000000 0.1828372600000000 0.4265774600000000 0.3256872200000000 0.0671627400000000 0.1799163300000000 0.9259763200000000 0.1039729500000000 0.3295178700000000 0.9197281600000000 0.9842609700000000 0.6704821300000000 0.0802718400000000 0.9842609700000000 0.5734225399999999 0.6743127799999999 0.0671627400000000 0.0802718400000000 0.3295178700000000 0.0157390300000000 0.9197281600000000 0.6704821300000000 0.0157390300000000 0.0000000000000000 0.5000000000000000 0.9161138500000000 0.7500000000000000 0.1187440200000000 0.8750000000000000 0.5000000000000000 0.5000000000000000 0.8338861500000000 0.1358138200000000 0.2427789600000000 0.7895479100000000 0.8641861800000000 0.7572210400000000 0.7895479100000000 0.2500000000000000 0.8812559799999999 0.8750000000000000 0.2572210400000000 0.6358138200000000 0.7104520900000000 0.6187440200000001 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.0000000000000000 0.6661138500000000 0.3812559800000000 0.2500000000000000 0.6250000000000000 0.7427789600000000 0.3641861800000000 0.7104520900000000 0.0000000000000000 0.5000000000000000 0.5838861500000000 0.7427789600000000 0.1358138200000000 0.5395479100000000 0.1358138200000000 0.2572210400000000 0.4604520900000000 0.8641861800000000 0.7427789600000000 0.4604520900000000 0.2572210400000000 0.8641861800000000 0.5395479100000000 0.5000000000000000 0.0000000000000000 0.4161138500000000 0.2500000000000000 0.6187440200000001 0.3750000000000000 0.0000000000000000 0.0000000000000000 0.3338861500000000 0.6358138200000000 0.7427789600000000 0.2895479100000000 0.3641861800000000 0.2572210400000000 0.2895479100000000 0.7500000000000000 0.3812559800000000 0.3750000000000000 0.7572210400000000 0.1358138200000000 0.2104520900000000 0.1187440200000000 0.2500000000000000 0.1250000000000000 0.5000000000000000 0.5000000000000000 0.1661138500000000 0.8812559799999999 0.7500000000000000 0.1250000000000000 0.2427789600000000 0.8641861800000000 0.2104520900000000 0.5000000000000000 0.0000000000000000 0.0838861500000000 0.2427789600000000 0.6358138200000000 0.0395479100000000 0.6358138200000000 0.7572210400000000 0.9604520900000000 0.3641861800000000 0.2427789600000000 0.9604520900000000 0.7572210400000000 0.3641861800000000 0.0395479100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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