# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7c8c4e7-fbc1-4d17-9944-4a08426311fc/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 Li5AlO4 / Pbca (61) / materials id 15960](https://mdr.nims.go.jp/datasets/19ae5e74-480c-4995-8b42-7250287c2fbb) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 = 648.744200 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 Li O Al 1.0 8.9192086100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0783097900000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0403757500000008 Li O Al 40 32 8Direct 0.8683447700000000 0.6206584300000000 0.1469170600000000 0.3683447700000000 0.8793415700000000 0.8530829400000000 0.6316552300000000 0.3793415700000000 0.6469170600000000 0.1316552300000000 0.1206584300000000 0.3530829400000000 0.1316552300000000 0.3793415700000000 0.8530829400000000 0.6316552300000000 0.1206584300000000 0.1469170600000000 0.3683447700000000 0.6206584300000000 0.3530829400000000 0.8683447700000000 0.8793415700000000 0.6469170600000000 0.8326161300000000 0.8803119100000000 0.1058400700000000 0.3326161300000000 0.6196880900000000 0.8941599300000000 0.6673838700000000 0.1196880900000000 0.6058400700000000 0.1673838700000000 0.3803119100000000 0.3941599300000000 0.1673838700000000 0.1196880900000000 0.8941599300000000 0.6673838700000000 0.3803119100000000 0.1058400700000000 0.3326161300000000 0.8803119100000000 0.3941599300000000 0.8326161300000000 0.6196880900000000 0.6058400700000000 0.9012324100000000 0.1445594800000000 0.1269691700000000 0.4012324100000000 0.3554405200000000 0.8730308300000000 0.5987675900000000 0.8554405200000000 0.6269691700000000 0.8613447599999999 0.3981281300000000 0.8861039900000000 0.0987675900000000 0.8554405200000000 0.8730308300000000 0.5987675900000000 0.6445594800000001 0.1269691700000000 0.4012324100000000 0.1445594800000000 0.3730308300000000 0.9012324100000000 0.3554405200000000 0.6269691700000000 0.8971439100000000 0.8405714300000000 0.3814496600000000 0.3971439100000000 0.6594285700000000 0.6185503400000000 0.6028560900000000 0.1594285700000000 0.8814496600000000 0.1028560900000000 0.3405714300000000 0.1185503400000000 0.1028560900000000 0.1594285700000000 0.6185503400000000 0.6028560900000000 0.3405714300000000 0.3814496600000000 0.3971439100000000 0.8405714300000000 0.1185503400000000 0.8971439100000000 0.6594285700000000 0.8814496600000000 0.8613447599999999 0.1018718700000000 0.3861039900000000 0.3613447600000000 0.3981281300000000 0.6138960099999999 0.6386552400000001 0.8981281300000000 0.8861039900000000 0.1386552400000000 0.6018718700000000 0.1138960100000000 0.1386552400000000 0.8981281300000000 0.6138960099999999 0.6386552400000001 0.6018718700000000 0.3861039900000000 0.3613447600000000 0.1018718700000000 0.1138960100000000 0.0987675900000000 0.6445594800000001 0.3730308300000000 0.7675872400000000 0.2565277500000000 0.2518241500000000 0.2675872400000000 0.2434722500000000 0.7481758500000000 0.7324127600000000 0.7434722499999999 0.7518241500000000 0.2324127600000000 0.7565277500000001 0.2481758500000000 0.2324127600000000 0.7434722499999999 0.7481758500000000 0.7324127600000000 0.7565277500000001 0.2518241500000000 0.2675872400000000 0.2565277500000000 0.2481758500000000 0.7675872400000000 0.2434722500000000 0.7518241500000000 0.7611500900000000 0.4617958300000000 0.4859538300000000 0.2611500900000000 0.0382041700000000 0.5140461700000001 0.7388499100000000 0.5382041700000000 0.9859538300000000 0.2388499100000000 0.9617958300000000 0.0140461700000000 0.2388499100000000 0.5382041700000000 0.5140461700000001 0.7388499100000000 0.9617958300000000 0.4859538300000000 0.2611500900000000 0.4617958300000000 0.0140461700000000 0.7611500900000000 0.0382041700000000 0.9859538300000000 0.9999894600000000 0.2571774800000000 0.4630982400000000 0.4999894600000000 0.2428225200000000 0.5369017600000000 0.5000105400000000 0.7428225200000000 0.9630982400000000 0.0000105400000000 0.7571774800000000 0.0369017600000000 0.0069445300000000 0.0102047000000000 0.7519979999999999 0.5000105400000000 0.7571774800000000 0.4630982400000000 0.4999894600000000 0.2571774800000000 0.0369017600000000 0.9999894600000000 0.2428225200000000 0.9630982400000000 0.0069445300000000 0.4897953000000000 0.2519980000000000 0.5069445299999999 0.0102047000000000 0.7480020000000001 0.4930554700000000 0.5102047000000001 0.7519979999999999 0.9930554700000001 0.9897953000000000 0.2480020000000000 0.9930554700000001 0.5102047000000001 0.7480020000000001 0.4930554700000000 0.9897953000000000 0.2519980000000000 0.5069445299999999 0.4897953000000000 0.2480020000000000 0.0000105400000000 0.7428225200000000 0.5369017600000000 0.8841087599999999 0.3771922100000000 0.3555985700000000 0.3841087600000000 0.1228077900000000 0.6444014300000001 0.6158912400000001 0.6228077900000000 0.8555985699999999 0.1158912400000000 0.8771922100000000 0.1444014300000000 0.1158912400000000 0.6228077900000000 0.6444014300000001 0.6158912400000001 0.8771922100000000 0.3555985700000000 0.3841087600000000 0.3771922100000000 0.1444014300000000 0.8841087599999999 0.1228077900000000 0.8555985699999999vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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