# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccfab2ff-a840-49a2-9e3f-d7bb5310a60f/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 Pr2S3 / I-42d (122) / materials id 32692](https://mdr.nims.go.jp/datasets/28d8de8f-a1ec-4099-8158-e0e4196a8921) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Pr 140.90700000 11.00000000 PAW_PBE Pr_3 07Sep2000 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 Pr S 1.0 8.5288494400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5288494400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.5255768200000013 Pr S 32 48Direct 0.2500000000000000 0.3808179800000000 0.8750000000000000 0.6362136600000000 0.2430882400000000 0.4604107200000000 0.5000000000000000 0.0000000000000000 0.9160509999999999 0.7500000000000000 0.6191820200000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8339490000000001 0.3637863400000000 0.7430882400000001 0.7895892799999999 0.7569117599999999 0.8637863400000000 0.7104107200000001 0.6362136600000000 0.2569117600000000 0.7895892799999999 0.2430882400000000 0.1362136600000000 0.7104107200000001 0.5000000000000000 0.5000000000000000 0.6660509999999999 0.2430882400000000 0.3637863400000000 0.5395892799999999 0.8808179800000000 0.2500000000000000 0.6250000000000000 0.1191820200000000 0.7500000000000000 0.6250000000000000 0.5000000000000000 0.0000000000000000 0.5839490000000001 0.7569117599999999 0.6362136600000000 0.5395892799999999 0.3637863400000000 0.7569117599999999 0.4604107200000000 0.7500000000000000 0.8808179800000000 0.3750000000000000 0.1362136600000000 0.7430882400000001 0.9604107200000001 0.0000000000000000 0.5000000000000000 0.4160510000000000 0.2500000000000000 0.1191820200000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3339490000000000 0.8637863400000000 0.2430882400000000 0.2895892800000000 0.2569117600000000 0.3637863400000000 0.2104107200000000 0.1362136600000000 0.7569117599999999 0.2895892800000000 0.7430882400000001 0.6362136600000000 0.2104107200000000 0.0000000000000000 0.0000000000000000 0.1660510000000000 0.7430882400000001 0.8637863400000000 0.0395892800000000 0.3808179800000000 0.7500000000000000 0.1250000000000000 0.6191820200000000 0.2500000000000000 0.1250000000000000 0.0000000000000000 0.5000000000000000 0.0839490000000000 0.2569117600000000 0.1362136600000000 0.0395892800000000 0.8637863400000000 0.2569117600000000 0.9604107200000001 0.5749373200000000 0.3207527900000000 0.8963209599999999 0.1730022400000000 0.0750061600000000 0.9324698800000000 0.4250626800000000 0.6792472100000000 0.8963209599999999 0.9250626800000000 0.3207527900000000 0.8536790400000001 0.0749373200000000 0.6792472100000000 0.8536790400000001 0.8269977600000000 0.9249938400000000 0.9324698800000000 0.3269977600000000 0.0750061600000000 0.8175301200000000 0.0810593500000000 0.8317883000000000 0.7345143900000000 0.6682117000000001 0.5810593500000000 0.7654856100000000 0.6730022400000000 0.9249938400000000 0.8175301200000000 0.9189406500000000 0.1682117000000000 0.7345143900000000 0.4249938400000000 0.8269977600000000 0.6824698800000000 0.5750061600000000 0.1730022400000000 0.6824698800000000 0.3317883000000000 0.4189406500000000 0.7654856100000000 0.8207527900000000 0.5749373200000000 0.6463209599999999 0.5750061600000000 0.3269977600000000 0.5675301200000000 0.1792472100000000 0.0749373200000000 0.6036790400000001 0.1792472100000000 0.4250626800000000 0.6463209599999999 0.4249938400000000 0.6730022400000000 0.5675301200000000 0.9189406500000000 0.3317883000000000 0.5154856100000000 0.0810593500000000 0.6682117000000001 0.5154856100000000 0.8207527900000000 0.9250626800000000 0.6036790400000001 0.3317883000000000 0.0810593500000000 0.4845143900000000 0.6682117000000001 0.9189406500000000 0.4845143900000000 0.0749373200000000 0.8207527900000000 0.3963209600000000 0.6730022400000000 0.5750061600000000 0.4324698800000000 0.9250626800000000 0.1792472100000000 0.3963209600000000 0.4250626800000000 0.8207527900000000 0.3536790400000000 0.5749373200000000 0.1792472100000000 0.3536790400000000 0.3269977600000000 0.4249938400000000 0.4324698800000000 0.8269977600000000 0.5750061600000000 0.3175301200000000 0.5810593500000000 0.3317883000000000 0.2345143900000000 0.1682117000000000 0.0810593500000000 0.2654856100000000 0.1730022400000000 0.4249938400000000 0.3175301200000000 0.4189406500000000 0.6682117000000001 0.2345143900000000 0.9249938400000000 0.3269977600000000 0.1824698800000000 0.0750061600000000 0.6730022400000000 0.1824698800000000 0.8317883000000000 0.9189406500000000 0.2654856100000000 0.3207527900000000 0.0749373200000000 0.1463209600000000 0.0750061600000000 0.8269977600000000 0.0675301200000000 0.6792472100000000 0.5749373200000000 0.1036790400000000 0.6792472100000000 0.9250626800000000 0.1463209600000000 0.9249938400000000 0.1730022400000000 0.0675301200000000 0.4189406500000000 0.8317883000000000 0.0154856100000000 0.5810593500000000 0.1682117000000000 0.0154856100000000 0.3207527900000000 0.4250626800000000 0.1036790400000000 0.8317883000000000 0.5810593500000000 0.9845143900000000 0.1682117000000000 0.4189406500000000 0.9845143900000000vasp-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