# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43c5f8de-9f28-422d-a3f2-8703c8913bab/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 DyP5O14 / Pnma (62) / materials id 779893](https://mdr.nims.go.jp/datasets/a769bb45-c0c0-4f2d-b5a6-1841882df32c) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Dy 162.50000000 9.00000000 PAW_PBE Dy_3 06Sep2000 20P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 Dy P O 1.0 8.7299903200000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.7290114400000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9650807300000004 Dy P O 4 20 56Direct 0.9803565000000000 0.2500000000000000 0.9429274000000000 0.5196434999999999 0.7500000000000000 0.4429274000000000 0.4803565000000000 0.2500000000000000 0.5570725999999999 0.0196435000000000 0.7500000000000000 0.0570726000000000 0.9900587900000000 0.5826325700000000 0.7022814500000000 0.9900587900000000 0.9173674300000000 0.7022814500000000 0.9267291100000000 0.7500000000000000 0.4908759100000000 0.7419018500000000 0.0688796500000000 0.7263855400000000 0.7419018500000000 0.4311203500000000 0.7263855400000000 0.7580981500000000 0.5688796500000000 0.2263855400000000 0.7580981500000000 0.9311203500000000 0.2263855400000000 0.5732708900000000 0.2500000000000000 0.9908759100000000 0.5099412100000000 0.4173674300000000 0.2022814500000000 0.5099412100000000 0.0826325700000000 0.2022814500000000 0.4900587900000000 0.9173674300000000 0.7977185500000000 0.4900587900000000 0.5826325700000000 0.7977185500000000 0.4267291100000000 0.7500000000000000 0.0091240900000000 0.2419018500000000 0.0688796500000000 0.7736144600000000 0.2419018500000000 0.4311203500000000 0.7736144600000000 0.2580981500000000 0.5688796500000000 0.2736144600000000 0.2580981500000000 0.9311203500000000 0.2736144600000000 0.0732708900000000 0.2500000000000000 0.5091240900000000 0.0099412100000000 0.0826325700000000 0.2977185500000000 0.0099412100000000 0.4173674300000000 0.2977185500000000 0.0066432200000000 0.1369670800000000 0.1529316400000000 0.0066432200000000 0.3630329200000000 0.1529316400000000 0.9597226700000000 0.7500000000000000 0.3289866800000000 0.9751665800000000 0.1529921900000000 0.4376105000000000 0.9751665800000000 0.3470078100000000 0.4376105000000000 0.8885847500000000 0.5069367700000000 0.3204590600000000 0.8885847500000000 0.9930632300000000 0.3204590600000000 0.8433073600000001 0.1185474900000000 0.8392154199999999 0.8433073600000001 0.3814525100000000 0.8392154199999999 0.8330906600000000 0.5303544400000000 0.6556387800000000 0.8330906600000000 0.9696455600000000 0.6556387800000000 0.8282442900000000 0.6281887500000001 0.1015457900000000 0.8282442900000000 0.8718112500000000 0.1015457900000000 0.7696518600000000 0.7500000000000000 0.5562381500000000 0.7303481400000000 0.2500000000000000 0.0562381500000000 0.6717557100000000 0.1281887500000000 0.6015457900000001 0.6717557100000000 0.3718112500000000 0.6015457900000001 0.6669093400000000 0.0303544400000000 0.1556387800000000 0.6669093400000000 0.4696455600000000 0.1556387800000000 0.6566926399999999 0.6185474900000000 0.3392154200000000 0.6566926399999999 0.8814525100000000 0.3392154200000000 0.6114152500000001 0.0069367700000000 0.8204590600000000 0.6114152500000001 0.4930632300000000 0.8204590600000000 0.5248334200000000 0.6529921900000000 0.9376105000000000 0.5248334200000000 0.8470078100000000 0.9376105000000000 0.5402773300000000 0.2500000000000000 0.8289866800000000 0.4933567800000000 0.6369670800000000 0.6529316400000000 0.4933567800000000 0.8630329200000000 0.6529316400000000 0.5066432199999999 0.1369670800000000 0.3470683600000000 0.5066432199999999 0.3630329200000000 0.3470683600000000 0.4597226700000000 0.7500000000000000 0.1710133200000000 0.4751665800000000 0.1529921900000000 0.0623895000000000 0.4751665800000000 0.3470078100000000 0.0623895000000000 0.3885847500000000 0.5069367700000000 0.1795409400000000 0.3885847500000000 0.9930632300000000 0.1795409400000000 0.3433073600000000 0.1185474900000000 0.6607845800000001 0.3433073600000000 0.3814525100000000 0.6607845800000001 0.3330906600000000 0.5303544400000000 0.8443612200000000 0.3330906600000000 0.9696455600000000 0.8443612200000000 0.3282442900000000 0.6281887500000001 0.3984542100000000 0.3282442900000000 0.8718112500000000 0.3984542100000000 0.2696518600000000 0.7500000000000000 0.9437618500000000 0.2303481400000000 0.2500000000000000 0.4437618500000000 0.1717557100000000 0.1281887500000000 0.8984542100000000 0.1717557100000000 0.3718112500000000 0.8984542100000000 0.1669093400000000 0.0303544400000000 0.3443612200000000 0.1669093400000000 0.4696455600000000 0.3443612200000000 0.1566926400000000 0.8814525100000000 0.1607845800000000 0.1566926400000000 0.6185474900000000 0.1607845800000000 0.1114152500000000 0.0069367700000000 0.6795409400000000 0.1114152500000000 0.4930632300000000 0.6795409400000000 0.0248334200000000 0.6529921900000000 0.5623895000000000 0.0248334200000000 0.8470078100000000 0.5623895000000000 0.0402773300000000 0.2500000000000000 0.6710133200000000 0.9933567800000001 0.6369670800000000 0.8470683600000000 0.9933567800000001 0.8630329200000000 0.8470683600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 2 0.000 0.000 0.000