# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b536a78f-5e4d-40ed-ad0e-79f97b24fb58/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 KEr2F7 / Pnma (62) / materials id 558238](https://mdr.nims.go.jp/datasets/28803f87-c06b-40df-963b-c56366506b07) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 16Er 167.26000000 9.00000000 PAW_PBE Er_3 06Sep2000 56F 18.99800000 7.00000000 PAW_PBE F 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 K Er F 1.0 11.6726585499999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6805929900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.1417401700000003 K Er F 8 16 56Direct 0.9152405800000000 0.2500000000000000 0.9044989500000000 0.4319197100000000 0.7500000000000000 0.0656513400000000 0.5847594199999999 0.7500000000000000 0.4044989500000000 0.4152405800000000 0.2500000000000000 0.5955010500000000 0.5680802899999999 0.2500000000000000 0.9343486599999999 0.0680802900000000 0.2500000000000000 0.5656513400000001 0.9319197100000000 0.7500000000000000 0.4343486600000000 0.0847594200000000 0.7500000000000000 0.0955010500000000 0.7434982299999999 0.4760304700000000 0.6627497400000000 0.5080988600000000 0.2500000000000000 0.2433176300000000 0.4919011400000000 0.7500000000000000 0.7566823700000000 0.2565017700000000 0.9760304700000000 0.3372502600000000 0.2117303500000000 0.2500000000000000 0.0624350200000000 0.9919011400000000 0.7500000000000000 0.7433176300000000 0.2565017700000000 0.5239695300000000 0.3372502600000000 0.7565017700000000 0.5239695300000000 0.1627497400000000 0.2882696500000000 0.7500000000000000 0.5624350200000000 0.7882696499999999 0.7500000000000000 0.9375649800000000 0.7117303500000001 0.2500000000000000 0.4375649800000000 0.2434982300000000 0.4760304700000000 0.8372502600000000 0.0080988600000000 0.2500000000000000 0.2566823700000000 0.2434982300000000 0.0239695300000000 0.8372502600000000 0.7565017700000000 0.9760304700000000 0.1627497400000000 0.7434982299999999 0.0239695300000000 0.6627497400000000 0.2211482600000000 0.9840385699999999 0.0025257000000000 0.9280143600000000 0.9944555200000000 0.2296917400000000 0.8653232600000000 0.7500000000000000 0.0950495700000000 0.1906062100000000 0.7500000000000000 0.8382743300000000 0.3298540900000000 0.9189228400000000 0.6980980600000000 0.2451014500000000 0.7500000000000000 0.2342973000000000 0.5875062900000000 0.4210480400000000 0.1239157200000000 0.4124937100000000 0.5789519599999999 0.8760842800000000 0.7451014499999999 0.7500000000000000 0.2657027000000000 0.5719856400000001 0.4944555200000000 0.7296917400000000 0.0875062900000000 0.0789519600000000 0.3760842800000000 0.9729503700000000 0.7500000000000000 0.9125750800000000 0.2211482600000000 0.5159614300000002 0.0025257000000000 0.0875062900000000 0.4210480400000000 0.3760842800000000 0.8298540900000000 0.9189228400000000 0.8019019400000000 0.2788517400000000 0.0159614300000000 0.5025257000000001 0.0270496300000000 0.2500000000000000 0.0874249200000000 0.1224696200000000 0.7500000000000000 0.6266303500000000 0.8093937900000000 0.2500000000000000 0.1617256700000000 0.7211482600000000 0.5159614300000002 0.4974743000000000 0.3378430200000000 0.2500000000000000 0.9196090299999999 0.6346767400000000 0.2500000000000000 0.5950495700000000 0.8298540900000000 0.5810771600000000 0.8019019400000000 0.7211482600000000 0.9840385699999999 0.4974743000000000 0.6701459100000000 0.4189228400000000 0.3019019400000000 0.9280143600000000 0.5055444800000000 0.2296917400000000 0.7788517400000000 0.0159614300000000 0.9974743000000000 0.2788517400000000 0.4840385700000000 0.5025257000000001 0.6621569800000000 0.7500000000000000 0.0803909700000000 0.3653232600000000 0.7500000000000000 0.4049504300000000 0.7788517400000000 0.4840385700000000 0.9974743000000000 0.5270496300000000 0.2500000000000000 0.4125750800000000 0.9124937100000000 0.9210480400000000 0.6239157200000001 0.6701459100000000 0.0810771600000000 0.3019019400000000 0.1621569800000000 0.7500000000000000 0.4196090300000000 0.8378430200000000 0.2500000000000000 0.5803909700000001 0.7548985500000001 0.2500000000000000 0.7657027000000001 0.3093937900000000 0.2500000000000000 0.3382743300000000 0.6906062100000000 0.7500000000000000 0.6617256700000000 0.1346767400000000 0.2500000000000000 0.9049504300000000 0.4280143600000000 0.9944555200000000 0.2703082600000000 0.1701459100000000 0.0810771600000000 0.1980980600000000 0.1701459100000000 0.4189228400000000 0.1980980600000000 0.5719856400000001 0.0055444800000000 0.7296917400000000 0.8775303800000001 0.2500000000000000 0.3733696500000000 0.5875062900000000 0.0789519600000000 0.1239157200000000 0.3775303800000000 0.2500000000000000 0.1266303500000000 0.4124937100000000 0.9210480400000000 0.8760842800000000 0.4280143600000000 0.5055444800000000 0.2703082600000000 0.2548985500000000 0.2500000000000000 0.7342972999999999 0.0719856400000000 0.0055444800000000 0.7703082600000000 0.0719856400000000 0.4944555200000000 0.7703082600000000 0.3298540900000000 0.5810771600000000 0.6980980600000000 0.6224696199999999 0.7500000000000000 0.8733696500000000 0.9124937100000000 0.5789519599999999 0.6239157200000001 0.4729503700000000 0.7500000000000000 0.5874249200000000vasp-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 3 1 0.000 0.000 0.000