# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6829caf0-315f-4287-9765-ea1d363618f0/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 Pr2Te3 / I-42d (122) / materials id 32581](https://mdr.nims.go.jp/datasets/d2b8bd05-7039-4f89-b15e-e0ebfc7ea186) ## 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 48Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 236.234700 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 Te 1.0 9.4154335400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.4154335400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 28.3860522700000004 Pr Te 32 48Direct 0.0000000000000000 0.5000000000000000 0.9177384200000001 0.7500000000000000 0.1185533700000000 0.8750000000000000 0.5000000000000000 0.5000000000000000 0.8322615799999999 0.1281373700000000 0.2449330200000000 0.7907803099999999 0.8718626300000000 0.7550669800000001 0.7907803099999999 0.2500000000000000 0.8814466300000000 0.8750000000000000 0.2550669800000000 0.6281373699999999 0.7092196900000001 0.0000000000000000 0.0000000000000000 0.6677384200000001 0.6185533700000000 0.7500000000000000 0.6250000000000000 0.3814466300000000 0.2500000000000000 0.6250000000000000 0.7449330199999999 0.3718626300000000 0.7092196900000001 0.0000000000000000 0.5000000000000000 0.5822615799999999 0.7449330199999999 0.1281373700000000 0.5407803099999999 0.1281373700000000 0.2550669800000000 0.4592196900000000 0.8718626300000000 0.7449330199999999 0.4592196900000000 0.2550669800000000 0.8718626300000000 0.5407803099999999 0.5000000000000000 0.0000000000000000 0.4177384200000000 0.2500000000000000 0.6185533700000000 0.3750000000000000 0.0000000000000000 0.0000000000000000 0.3322615800000000 0.6281373699999999 0.7449330199999999 0.2907803100000000 0.3718626300000000 0.2550669800000000 0.2907803100000000 0.7500000000000000 0.3814466300000000 0.3750000000000000 0.7550669800000001 0.1281373700000000 0.2092196900000000 0.5000000000000000 0.5000000000000000 0.1677384200000000 0.1185533700000000 0.2500000000000000 0.1250000000000000 0.8814466300000000 0.7500000000000000 0.1250000000000000 0.2449330200000000 0.8718626300000000 0.2092196900000000 0.5000000000000000 0.0000000000000000 0.0822615800000000 0.2449330200000000 0.6281373699999999 0.0407803100000000 0.6281373699999999 0.7550669800000001 0.9592196900000000 0.3718626300000000 0.2449330200000000 0.9592196900000000 0.7550669800000001 0.3718626300000000 0.0407803100000000 0.3285150800000000 0.5770372900000000 0.9320105900000000 0.9241048600000000 0.8239168100000001 0.8984879900000000 0.6714849199999999 0.4229627100000000 0.9320105900000000 0.8285150800000000 0.4229627100000000 0.8179894100000000 0.1714849200000000 0.5770372900000000 0.8179894100000000 0.5758951400000001 0.8239168100000001 0.8515120100000000 0.0758951400000000 0.1760831900000000 0.8984879900000000 0.8243502400000000 0.0801987400000000 0.7649725900000000 0.4241048600000000 0.1760831900000000 0.8515120100000000 0.4198012600000000 0.3243502400000000 0.7350274100000000 0.1756497600000000 0.9198012600000000 0.7649725900000000 0.3239168100000000 0.9241048600000000 0.6484879900000000 0.6760831899999999 0.0758951400000000 0.6484879900000000 0.0770372900000000 0.3285150800000000 0.6820105900000000 0.5801987399999999 0.6756497600000000 0.7350274100000000 0.3239168100000000 0.5758951400000001 0.6015120100000000 0.9229627100000000 0.6714849199999999 0.6820105900000000 0.9229627100000000 0.8285150800000000 0.5679894100000000 0.6760831899999999 0.4241048600000000 0.6015120100000000 0.8243502400000000 0.4198012600000000 0.4850274100000000 0.1756497600000000 0.5801987399999999 0.4850274100000000 0.5801987399999999 0.8243502400000000 0.5149725900000000 0.0770372900000000 0.1714849200000000 0.5679894100000000 0.4198012600000000 0.1756497600000000 0.5149725900000000 0.8285150800000000 0.0770372900000000 0.4320105900000000 0.4241048600000000 0.3239168100000000 0.3984879900000000 0.1714849200000000 0.9229627100000000 0.4320105900000000 0.3285150800000000 0.9229627100000000 0.3179894100000000 0.6714849199999999 0.0770372900000000 0.3179894100000000 0.0758951400000000 0.3239168100000000 0.3515120100000000 0.5758951400000001 0.6760831899999999 0.3984879900000000 0.3243502400000000 0.5801987399999999 0.2649725900000000 0.9241048600000000 0.6760831899999999 0.3515120100000000 0.9198012600000000 0.8243502400000000 0.2350274100000000 0.6756497600000000 0.4198012600000000 0.2649725900000000 0.8239168100000001 0.4241048600000000 0.1484879900000000 0.1760831900000000 0.5758951400000001 0.1484879900000000 0.5770372900000000 0.8285150800000000 0.1820105900000000 0.0801987400000000 0.1756497600000000 0.2350274100000000 0.8239168100000001 0.0758951400000000 0.1015120100000000 0.4229627100000000 0.1714849200000000 0.1820105900000000 0.4229627100000000 0.3285150800000000 0.0679894100000000 0.1760831900000000 0.9241048600000000 0.1015120100000000 0.3243502400000000 0.9198012600000000 0.9850274100000000 0.6756497600000000 0.0801987400000000 0.9850274100000000 0.0801987400000000 0.3243502400000000 0.0149725900000000 0.5770372900000000 0.6714849199999999 0.0679894100000000 0.9198012600000000 0.6756497600000000 0.0149725900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 236.234700 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