# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf967382-2efa-4668-90dc-c754ce65ed04/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 U(PbO2)3 / Pnma (62) / materials id 650598](https://mdr.nims.go.jp/datasets/c511b90b-a7ff-4066-a2b6-7097c0a23593) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8U 238.02900000 14.00000000 PAW_PBE U 06Sep2000 24Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 48O 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 U Pb O 1.0 13.7209216699999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.1734087599999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3460610200000005 U Pb O 8 24 48Direct 0.9130811800000000 0.0022157900000000 0.7602471500000000 0.4130811800000000 0.4977842100000000 0.7397528500000000 0.5869188200000000 0.5022157900000002 0.2602471500000000 0.5869188200000000 0.9977842099999999 0.2602471500000000 0.9130811800000000 0.4977842100000000 0.7602471500000000 0.4130811800000000 0.0022157900000000 0.7397528500000000 0.0869188200000000 0.5022157900000002 0.2397528500000000 0.0869188200000000 0.9977842099999999 0.2397528500000000 0.7699513500000000 0.0281777400000000 0.5067394300000000 0.8521696700000000 0.2500000000000000 0.2291551400000000 0.4955251400000000 0.7500000000000000 0.9830360600000000 0.2699513500000000 0.4718222600000000 0.9932605700000000 0.3203863900000000 0.7500000000000000 0.2361842500000000 0.2300486500000000 0.9718222600000000 0.4932605700000000 0.1478303300000000 0.7500000000000000 0.7708448600000000 0.3521696700000000 0.2500000000000000 0.2708448600000000 0.5343651300000001 0.2500000000000000 0.5298131300000000 0.7300486500000001 0.5281777400000001 0.0067394300000000 0.2699513500000000 0.0281777400000000 0.9932605700000000 0.7699513500000000 0.4718222600000000 0.5067394300000000 0.9656348700000000 0.7500000000000000 0.0298131300000000 0.8203863900000000 0.7500000000000000 0.2638157500000000 0.7300486500000001 0.9718222600000000 0.0067394300000000 0.4656348700000000 0.7500000000000000 0.4701868700000000 0.0343651300000000 0.2500000000000000 0.9701868700000000 0.2300486500000000 0.5281777400000001 0.4932605700000000 0.5044748600000000 0.2500000000000000 0.0169639400000000 0.1796136100000000 0.2500000000000000 0.7361842500000000 0.9955251400000000 0.7500000000000000 0.5169639400000000 0.6478303300000000 0.7500000000000000 0.7291551400000000 0.0044748600000000 0.2500000000000000 0.4830360600000000 0.6796136100000000 0.2500000000000000 0.7638157500000000 0.7298732000000000 0.0388336800000000 0.2230293000000000 0.7701268000000000 0.9611663200000000 0.7230293000000000 0.5529185300000000 0.4402417500000000 0.7041977800000000 0.2981994400000000 0.7500000000000000 0.4149790500000000 0.6107091400000000 0.0503635700000000 0.4194323300000000 0.7298732000000000 0.4611663200000000 0.2230293000000000 0.9607292300000000 0.7500000000000000 0.7274213800000000 0.5665674500000000 0.5492524900000000 0.0986405100000000 0.8695714300000000 0.2500000000000000 0.7914917200000000 0.6107091400000000 0.4496364300000000 0.4194323300000000 0.9470814700000000 0.5597582500000000 0.2041977800000000 0.8892908600000000 0.9496364300000000 0.9194323300000000 0.9334325500000000 0.4507475100000000 0.5986405100000001 0.9470814700000000 0.9402417500000000 0.2041977800000000 0.5392707700000000 0.2500000000000000 0.2274213800000000 0.5529185300000000 0.0597582500000000 0.7041977800000000 0.5665674500000000 0.9507475100000000 0.0986405100000000 0.9334325500000000 0.0492524900000000 0.5986405100000001 0.2701268000000000 0.5388336800000000 0.7769707000000000 0.3475038100000000 0.2500000000000000 0.0855632400000000 0.8892908600000000 0.5503635700000000 0.9194323300000000 0.2701268000000000 0.9611663200000000 0.7769707000000000 0.4470814700000000 0.9402417500000000 0.2958022200000000 0.1107091400000000 0.4496364300000000 0.0805676700000000 0.7981994400000000 0.7500000000000000 0.0850209500000000 0.6524961899999999 0.7500000000000000 0.9144367600000000 0.4607292300000000 0.7500000000000000 0.7725786200000000 0.2298732000000000 0.0388336800000000 0.2769707000000000 0.6304285700000001 0.7500000000000000 0.2914917200000000 0.0392707700000000 0.2500000000000000 0.2725786200000000 0.4470814700000000 0.5597582500000000 0.2958022200000000 0.8475038100000000 0.2500000000000000 0.4144367600000000 0.0665674500000000 0.5492524900000000 0.4013594900000000 0.0529185300000000 0.0597582500000000 0.7958022200000000 0.7018005600000000 0.2500000000000000 0.5850209500000000 0.1304285700000000 0.7500000000000000 0.2085082800000000 0.3892908600000000 0.9496364300000000 0.5805676700000000 0.3695714300000000 0.2500000000000000 0.7085082800000000 0.2298732000000000 0.4611663200000000 0.2769707000000000 0.2018005600000000 0.2500000000000000 0.9149790500000000 0.7701268000000000 0.5388336800000000 0.7230293000000000 0.1107091400000000 0.0503635700000000 0.0805676700000000 0.0665674500000000 0.9507475100000000 0.4013594900000000 0.0529185300000000 0.4402417500000000 0.7958022200000000 0.4334325500000000 0.4507475100000000 0.9013594900000000 0.3892908600000000 0.5503635700000000 0.5805676700000000 0.1524961900000000 0.7500000000000000 0.5855632399999999 0.4334325500000000 0.0492524900000000 0.9013594900000000vasp-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 1 2 2 0.000 0.000 0.000