# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3235563-6f3a-4bbf-9847-49d6ce283841/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 Na5AlO4 / Pbca (61) / materials id 13998](https://mdr.nims.go.jp/datasets/3b81851c-f2d7-491e-86df-65e89a6b4cd9) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 40Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 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 O Na Al 1.0 5.9022810899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.8655470799999989 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.1578146300000007 O Na Al 32 40 8Direct 0.6238257600000000 0.8801200900000000 0.4533984000000000 0.1238257600000000 0.6198799100000000 0.5466016000000000 0.8761742400000000 0.1198799100000000 0.9533984000000000 0.3761742400000000 0.3801200900000000 0.0466016000000000 0.3761742400000000 0.1198799100000000 0.5466016000000000 0.8761742400000000 0.3801200900000000 0.4533984000000000 0.1238257600000000 0.8801200900000000 0.0466016000000000 0.6238257600000000 0.6198799100000000 0.9533984000000000 0.2352290200000000 0.7913893500000000 0.3776864400000000 0.7352290200000000 0.7086106500000000 0.6223135600000000 0.2647709800000000 0.2086106500000000 0.8776864400000000 0.2366386800000000 0.6261307400000000 0.1301938100000000 0.7647709800000000 0.2086106500000000 0.6223135600000000 0.2647709800000000 0.2913893500000000 0.3776864400000000 0.7352290200000000 0.7913893500000000 0.1223135600000000 0.2352290200000000 0.7086106500000000 0.8776864400000000 0.1977612100000000 0.9516811200000000 0.3729298200000000 0.6977612100000000 0.5483188800000001 0.6270701800000000 0.3022387900000000 0.0483188800000000 0.8729298200000000 0.8022387900000000 0.4516811200000000 0.1270701800000000 0.8022387900000000 0.0483188800000000 0.6270701800000000 0.3022387900000000 0.4516811200000000 0.3729298200000000 0.6977612100000000 0.9516811200000000 0.1270701800000000 0.1977612100000000 0.5483188800000001 0.8729298200000000 0.2366386800000000 0.8738692600000000 0.6301938100000000 0.7366386800000000 0.6261307400000000 0.3698061900000000 0.2633613200000000 0.1261307400000000 0.1301938100000000 0.7633613200000000 0.3738692600000000 0.8698061900000000 0.7633613200000000 0.1261307400000000 0.3698061900000000 0.2633613200000000 0.3738692600000000 0.6301938100000000 0.7366386800000000 0.8738692600000000 0.8698061900000000 0.7647709800000000 0.2913893500000000 0.1223135600000000 0.1067637500000000 0.6728133300000000 0.3268080300000000 0.6067637500000000 0.8271866700000000 0.6731919700000000 0.3932362500000000 0.3271866700000000 0.8268080300000000 0.8932362500000000 0.1728133300000000 0.1731919700000000 0.8932362500000000 0.3271866700000000 0.6731919700000000 0.3932362500000000 0.1728133300000000 0.3268080300000000 0.6067637500000000 0.6728133300000000 0.1731919700000000 0.1067637500000000 0.8271866700000000 0.8268080300000000 0.1028927400000000 0.7506752999999999 0.5813041700000000 0.6028927399999999 0.7493247000000001 0.4186958300000000 0.3971072600000000 0.2493247000000000 0.0813041700000000 0.8971072600000000 0.2506753000000000 0.9186958300000000 0.8971072600000000 0.2493247000000000 0.4186958300000000 0.3971072600000000 0.2506753000000000 0.5813041700000000 0.6028927399999999 0.7506752999999999 0.9186958300000000 0.1028927400000000 0.7493247000000001 0.0813041700000000 0.0868445600000000 0.9981205300000000 0.1620727300000000 0.5868445600000001 0.5018794700000000 0.8379272700000000 0.4131554400000000 0.0018794700000000 0.6620727300000000 0.9131554400000000 0.4981205300000000 0.3379272700000000 0.9131554400000000 0.0018794700000000 0.8379272700000000 0.4131554400000000 0.4981205300000000 0.1620727300000000 0.5868445600000001 0.9981205300000000 0.3379272700000000 0.0868445600000000 0.5018794700000000 0.6620727300000000 0.9178263500000000 0.8611386400000001 0.3017018800000000 0.4122759900000000 0.5644434500000000 0.4401456700000000 0.5877240100000001 0.0644434500000000 0.0598543300000000 0.0877240100000000 0.4355565500000000 0.9401456700000000 0.0877240100000000 0.0644434500000000 0.4401456700000000 0.5877240100000001 0.4355565500000000 0.5598543300000001 0.4122759900000000 0.9355565500000000 0.9401456700000000 0.9122759900000000 0.5644434500000000 0.0598543300000000 0.9178263500000000 0.6388613599999999 0.8017018800000000 0.4178263500000000 0.8611386400000001 0.1982981200000000 0.5821736500000000 0.3611386400000000 0.3017018800000000 0.0821736500000000 0.1388613600000000 0.6982981200000000 0.0821736500000000 0.3611386400000000 0.1982981200000000 0.5821736500000000 0.1388613600000000 0.8017018800000000 0.4178263500000000 0.6388613599999999 0.6982981200000000 0.9122759900000000 0.9355565500000000 0.5598543300000001 0.3230731100000000 0.8759292600000000 0.4605921100000000 0.8230731099999999 0.6240707400000001 0.5394078900000000 0.1769268900000000 0.1240707400000000 0.9605921100000000 0.6769268900000001 0.3759292600000000 0.0394078900000000 0.6769268900000001 0.1240707400000000 0.5394078900000000 0.1769268900000000 0.3759292600000000 0.4605921100000000 0.8230731099999999 0.8759292600000000 0.0394078900000000 0.3230731100000000 0.6240707400000001 0.9605921100000000vasp-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 3 1 2 0.000 0.000 0.000