# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5b932dc-d2a2-4bd7-b9fc-b8591911adb4/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 Pr2Se3 / I-42d (122) / materials id 32689](https://mdr.nims.go.jp/datasets/c4d0405f-029d-447d-8994-54749fd4b68f) ## 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 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 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 Pr Se 1.0 8.8570040900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8570040900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.5635058999999991 Pr Se 32 48Direct 0.5000000000000000 0.0000000000000000 0.5831830499999999 0.1187860300000000 0.7500000000000000 0.6250000000000000 0.2436708900000000 0.1326549300000000 0.7098395200000001 0.5000000000000000 0.5000000000000000 0.6668169500000001 0.7563291100000000 0.8673450700000001 0.7098395200000001 0.8812139700000000 0.2500000000000000 0.6250000000000000 0.6326549299999999 0.2563291100000000 0.7901604799999999 0.7500000000000000 0.6187860300000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8331830500000000 0.2500000000000000 0.3812139700000000 0.8750000000000000 0.3673450700000000 0.7436708900000000 0.7901604799999999 0.5000000000000000 0.0000000000000000 0.9168169500000000 0.1326549300000000 0.7436708900000000 0.9598395199999999 0.2563291100000000 0.1326549300000000 0.0401604800000000 0.7436708900000000 0.8673450700000001 0.0401604800000000 0.8673450700000001 0.2563291100000000 0.9598395199999999 0.0000000000000000 0.5000000000000000 0.0831830500000000 0.6187860300000000 0.2500000000000000 0.1250000000000000 0.7436708900000000 0.6326549299999999 0.2098395200000000 0.0000000000000000 0.0000000000000000 0.1668169500000000 0.2563291100000000 0.3673450700000000 0.2098395200000000 0.3812139700000000 0.7500000000000000 0.1250000000000000 0.1326549300000000 0.7563291100000000 0.2901604800000000 0.2500000000000000 0.1187860300000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3331830500000000 0.7500000000000000 0.8812139700000000 0.3750000000000000 0.8673450700000001 0.2436708900000000 0.2901604800000000 0.0000000000000000 0.5000000000000000 0.4168169500000000 0.6326549299999999 0.2436708900000000 0.4598395200000000 0.7563291100000000 0.6326549299999999 0.5401604800000002 0.2436708900000000 0.3673450700000000 0.5401604800000002 0.3673450700000000 0.7563291100000000 0.4598395200000000 0.5756728700000000 0.3277617000000000 0.5676547500000000 0.8222382500000001 0.9250370800000000 0.6026085400000001 0.4243271300000000 0.6722383000000001 0.5676547500000000 0.4243271300000000 0.8277616999999999 0.6823452500000000 0.5756728700000000 0.1722383000000000 0.6823452500000000 0.1777617500000000 0.0749629200000000 0.6026085400000001 0.0806700500000000 0.8282761100000000 0.7347785300000000 0.1777617500000000 0.4250370800000000 0.6473914599999999 0.3282761100000000 0.4193299500000000 0.7652214700000000 0.9193299500000001 0.1717238900000000 0.7347785300000000 0.8222382500000001 0.5749629199999999 0.6473914599999999 0.9250370800000000 0.3222382500000000 0.8526085400000000 0.0749629200000000 0.6777617499999999 0.8526085400000000 0.6717238900000000 0.5806700499999999 0.7652214700000000 0.5749629199999999 0.3222382500000000 0.8973914600000000 0.6722383000000001 0.9243271300000000 0.8176547500000000 0.8277616999999999 0.9243271300000000 0.9323452500000000 0.4250370800000000 0.6777617499999999 0.8973914600000000 0.3277617000000000 0.0756728700000000 0.8176547500000000 0.4193299500000000 0.8282761100000000 0.0152214700000000 0.5806700499999999 0.1717238900000000 0.0152214700000000 0.1722383000000000 0.0756728700000000 0.9323452500000000 0.1717238900000000 0.4193299500000000 0.9847785300000000 0.8282761100000000 0.5806700499999999 0.9847785300000000 0.0756728700000000 0.8277616999999999 0.0676547500000000 0.3222382500000000 0.4250370800000000 0.1026085400000000 0.9243271300000000 0.1722383000000000 0.0676547500000000 0.9243271300000000 0.3277617000000000 0.1823452500000000 0.0756728700000000 0.6722383000000001 0.1823452500000000 0.6777617499999999 0.5749629199999999 0.1026085400000000 0.5806700499999999 0.3282761100000000 0.2347785300000000 0.6777617499999999 0.9250370800000000 0.1473914600000000 0.8282761100000000 0.9193299500000001 0.2652214700000000 0.4193299500000000 0.6717238900000000 0.2347785300000000 0.3222382500000000 0.0749629200000000 0.1473914600000000 0.4250370800000000 0.8222382500000001 0.3526085400000000 0.5749629199999999 0.1777617500000000 0.3526085400000000 0.1717238900000000 0.0806700500000000 0.2652214700000000 0.0749629200000000 0.8222382500000001 0.3973914600000000 0.1722383000000000 0.4243271300000000 0.3176547500000000 0.3277617000000000 0.4243271300000000 0.4323452500000000 0.9250370800000000 0.1777617500000000 0.3973914600000000 0.8277616999999999 0.5756728700000000 0.3176547500000000 0.9193299500000001 0.3282761100000000 0.5152214700000000 0.0806700500000000 0.6717238900000000 0.5152214700000000 0.6722383000000001 0.5756728700000000 0.4323452500000000 0.6717238900000000 0.9193299500000001 0.4847785300000000 0.3282761100000000 0.0806700500000000 0.4847785300000000vasp-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