# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cf8f5d9-69bc-45f0-8695-d967344888ac/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 Tb2S3 / I-42d (122) / materials id 673644](https://mdr.nims.go.jp/datasets/f0549bcc-224d-4538-8979-72a47a0285b8) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Tb 158.92500000 9.00000000 PAW_PBE Tb_3 06Sep2000 48S 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 = 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 Tb S 1.0 8.2130422500000009 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.2130422500000009 0.0000000000000000 0.0000000000000000 0.0000000000000000 24.6052318899999989 Tb S 32 48Direct 0.1358104700000000 0.2577155000000000 0.4605930200000000 0.8641895300000000 0.7422845000000000 0.4605930200000000 0.0000000000000000 0.5000000000000000 0.9160749700000000 0.7500000000000000 0.1181400300000000 0.8750000000000000 0.1358104700000000 0.2422845000000000 0.7894069800000000 0.5000000000000000 0.5000000000000000 0.8339250300000001 0.8641895300000000 0.7577155000000000 0.7894069800000000 0.2500000000000000 0.8818599700000000 0.8750000000000000 0.2577155000000000 0.6358104700000000 0.7105930200000000 0.6181400300000000 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.0000000000000000 0.6660749699999999 0.3818599700000000 0.2500000000000000 0.6250000000000000 0.7422845000000000 0.3641895300000000 0.7105930200000000 0.0000000000000000 0.5000000000000000 0.5839250300000001 0.7422845000000000 0.1358104700000000 0.5394069800000000 0.2577155000000000 0.8641895300000000 0.5394069800000000 0.6358104700000000 0.7577155000000000 0.9605930200000000 0.3641895300000000 0.2422845000000000 0.9605930200000000 0.5000000000000000 0.0000000000000000 0.4160749700000000 0.2500000000000000 0.6181400300000000 0.3750000000000000 0.6358104700000000 0.7422845000000000 0.2894069800000000 0.0000000000000000 0.0000000000000000 0.3339250300000000 0.3641895300000000 0.2577155000000000 0.2894069800000000 0.7500000000000000 0.3818599700000000 0.3750000000000000 0.7577155000000000 0.1358104700000000 0.2105930200000000 0.1181400300000000 0.2500000000000000 0.1250000000000000 0.5000000000000000 0.5000000000000000 0.1660749700000000 0.8818599700000000 0.7500000000000000 0.1250000000000000 0.2422845000000000 0.8641895300000000 0.2105930200000000 0.5000000000000000 0.0000000000000000 0.0839250300000000 0.2422845000000000 0.6358104700000000 0.0394069800000000 0.7577155000000000 0.3641895300000000 0.0394069800000000 0.3241364400000000 0.5714499000000000 0.9332675600000000 0.9270801900000000 0.8191469300000001 0.8955685799999999 0.6758635600000000 0.4285501000000000 0.9332675600000000 0.8241364400000000 0.4285501000000000 0.8167324400000000 0.1758635600000000 0.5714499000000000 0.8167324400000000 0.5729198099999999 0.8191469300000001 0.8544314200000001 0.0729198100000000 0.1808530700000000 0.8955685799999999 0.8274303600000000 0.0795399300000000 0.7660869000000000 0.4270801900000000 0.1808530700000000 0.8544314200000001 0.4204600700000000 0.3274303600000000 0.7339131000000000 0.1725696400000000 0.9204600700000000 0.7660869000000000 0.3191469300000000 0.9270801900000000 0.6455685799999999 0.6808530699999999 0.0729198100000000 0.6455685799999999 0.0714499000000000 0.3241364400000000 0.6832675600000000 0.5795399299999999 0.6725696400000001 0.7339131000000000 0.3191469300000000 0.5729198099999999 0.6044314200000001 0.9285501000000000 0.6758635600000000 0.6832675600000000 0.9285501000000000 0.8241364400000000 0.5667324400000000 0.6808530699999999 0.4270801900000000 0.6044314200000001 0.8274303600000000 0.4204600700000000 0.4839131000000000 0.1725696400000000 0.5795399299999999 0.4839131000000000 0.0714499000000000 0.1758635600000000 0.5667324400000000 0.5795399299999999 0.8274303600000000 0.5160869000000000 0.4204600700000000 0.1725696400000000 0.5160869000000000 0.8241364400000000 0.0714499000000000 0.4332675600000000 0.4270801900000000 0.3191469300000000 0.3955685800000000 0.1758635600000000 0.9285501000000000 0.4332675600000000 0.3241364400000000 0.9285501000000000 0.3167324400000000 0.6758635600000000 0.0714499000000000 0.3167324400000000 0.0729198100000000 0.3191469300000000 0.3544314200000000 0.5729198099999999 0.6808530699999999 0.3955685800000000 0.3274303600000000 0.5795399299999999 0.2660869000000000 0.9270801900000000 0.6808530699999999 0.3544314200000000 0.9204600700000000 0.8274303600000000 0.2339131000000000 0.6725696400000001 0.4204600700000000 0.2660869000000000 0.8191469300000001 0.4270801900000000 0.1455685800000000 0.1808530700000000 0.5729198099999999 0.1455685800000000 0.5714499000000000 0.8241364400000000 0.1832675600000000 0.0795399300000000 0.1725696400000000 0.2339131000000000 0.8191469300000001 0.0729198100000000 0.1044314200000000 0.4285501000000000 0.1758635600000000 0.1832675600000000 0.4285501000000000 0.3241364400000000 0.0667324400000000 0.1808530700000000 0.9270801900000000 0.1044314200000000 0.3274303600000000 0.9204600700000000 0.9839131000000000 0.6725696400000001 0.0795399300000000 0.9839131000000000 0.5714499000000000 0.6758635600000000 0.0667324400000000 0.0795399300000000 0.3274303600000000 0.0160869000000000 0.9204600700000000 0.6725696400000001 0.0160869000000000vasp-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