# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fdbe8bca-908a-4db2-9d4c-1bb67bd49cf8/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 Tm2Se3 / I-42d (122) / materials id 32850](https://mdr.nims.go.jp/datasets/ae7bf2fb-bb79-4e68-bfe3-9dffb88b2de7) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 32Tm 168.93000000 9.00000000 PAW_PBE Tm_3 20Jan2003 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 275.021500 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 Se Tm 1.0 8.4461236900000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.4461236900000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.3912585200000009 Se Tm 48 32Direct 0.9321667700000000 0.1778553600000000 0.0660731100000000 0.6818220900000000 0.5705117200000001 0.1046662000000000 0.0678332300000000 0.8221446400000000 0.0660731100000000 0.0678332300000000 0.6778553600000000 0.1839268900000000 0.9321667700000000 0.3221446400000000 0.1839268900000000 0.6818220900000000 0.9294882799999999 0.1453338000000000 0.3181779100000000 0.4294882800000000 0.1046662000000000 0.4213470100000000 0.6784877600000000 0.2334266300000000 0.3181779100000000 0.0705117200000000 0.1453338000000000 0.1784877600000000 0.0786529900000000 0.2665733700000000 0.5786529899999999 0.3215122400000000 0.2334266300000000 0.5705117200000001 0.1818220900000000 0.3546662000000000 0.4294882800000000 0.8181779100000000 0.3546662000000000 0.1778553600000000 0.4321667700000000 0.3160731100000000 0.8215122400000000 0.9213470100000000 0.2665733700000000 0.9294882799999999 0.1818220900000000 0.3953338000000000 0.8221446400000000 0.5678332300000000 0.3160731100000000 0.6778553600000000 0.5678332300000000 0.4339268900000000 0.0705117200000000 0.8181779100000000 0.3953338000000000 0.0786529900000000 0.6784877600000000 0.5165733699999999 0.9213470100000000 0.3215122400000000 0.5165733699999999 0.3221446400000000 0.4321667700000000 0.4339268900000000 0.6784877600000000 0.9213470100000000 0.4834266300000000 0.3215122400000000 0.0786529900000000 0.4834266300000000 0.4321667700000000 0.6778553600000000 0.5660731100000000 0.1818220900000000 0.0705117200000000 0.6046662000000000 0.5678332300000000 0.3221446400000000 0.5660731100000000 0.5678332300000000 0.1778553600000000 0.6839268900000000 0.4321667700000000 0.8221446400000000 0.6839268900000000 0.1818220900000000 0.4294882800000000 0.6453338000000000 0.8181779100000000 0.9294882799999999 0.6046662000000000 0.9213470100000000 0.1784877600000000 0.7334266300000001 0.8181779100000000 0.5705117200000001 0.6453338000000000 0.6784877600000000 0.5786529899999999 0.7665733700000000 0.0786529900000000 0.8215122400000000 0.7334266300000001 0.0705117200000000 0.6818220900000000 0.8546662000000000 0.9294882799999999 0.3181779100000000 0.8546662000000000 0.6778553600000000 0.9321667700000000 0.8160731100000000 0.3215122400000000 0.4213470100000000 0.7665733700000000 0.4294882800000000 0.6818220900000000 0.8953338000000000 0.3221446400000000 0.0678332300000000 0.8160731100000000 0.1778553600000000 0.0678332300000000 0.9339268900000000 0.5705117200000001 0.3181779100000000 0.8953338000000000 0.5786529899999999 0.1784877600000000 0.0165733700000000 0.4213470100000000 0.8215122400000000 0.0165733700000000 0.8221446400000000 0.9321667700000000 0.9339268900000000 0.1784877600000000 0.4213470100000000 0.9834266300000000 0.8215122400000000 0.5786529899999999 0.9834266300000000 0.2413082200000000 0.3682476300000000 0.5393963399999999 0.7586917800000000 0.6317523700000001 0.5393963399999999 0.0000000000000000 0.5000000000000000 0.0832916300000000 0.3852133500000000 0.7500000000000000 0.1250000000000000 0.2586917800000000 0.3682476300000000 0.2106036600000000 0.0000000000000000 0.0000000000000000 0.1667083700000000 0.6147866500000000 0.2500000000000000 0.1250000000000000 0.7413082200000001 0.6317523700000001 0.2106036600000000 0.8682476299999999 0.2413082200000000 0.2893963400000000 0.7500000000000000 0.8852133500000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3332916300000000 0.2500000000000000 0.1147866500000000 0.3750000000000000 0.1317523700000000 0.7586917800000000 0.2893963400000000 0.0000000000000000 0.5000000000000000 0.4167083700000000 0.3682476300000000 0.7586917800000000 0.4606036600000000 0.6317523700000001 0.2413082200000000 0.4606036600000000 0.7413082200000001 0.8682476299999999 0.0393963400000000 0.2586917800000000 0.1317523700000000 0.0393963400000000 0.5000000000000000 0.0000000000000000 0.5832916299999999 0.8852133500000000 0.2500000000000000 0.6250000000000000 0.7586917800000000 0.8682476299999999 0.7106036600000001 0.5000000000000000 0.5000000000000000 0.6667083700000001 0.1147866500000000 0.7500000000000000 0.6250000000000000 0.2413082200000000 0.1317523700000000 0.7106036600000001 0.3682476300000000 0.7413082200000001 0.7893963400000000 0.2500000000000000 0.3852133500000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8332916299999999 0.7500000000000000 0.6147866500000000 0.8750000000000000 0.6317523700000001 0.2586917800000000 0.7893963400000000 0.5000000000000000 0.0000000000000000 0.9167083700000001 0.8682476299999999 0.2586917800000000 0.9606036600000000 0.1317523700000000 0.7413082200000001 0.9606036600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 275.021500 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