# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/172e3ad7-a192-4d02-b0cb-83a16d14d7b7/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 Li5GaO4 / Pbca (61) / materials id 4657](https://mdr.nims.go.jp/datasets/cca82c46-07c9-4750-ac25-b8821c4e2375) ## 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 8Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 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 Ga 1.0 9.0517161399999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.1449353400000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.1226027999999992 Li O Ga 40 32 8Direct 0.8965901500000000 0.8427042200000000 0.8812833500000000 0.3965901500000000 0.6572957800000000 0.1187166500000000 0.6034098500000000 0.1572957800000000 0.3812833500000000 0.1034098500000000 0.3427042200000000 0.6187166500000000 0.1034098500000000 0.1572957800000000 0.1187166500000000 0.6034098500000000 0.3427042200000000 0.8812833500000000 0.3965901500000000 0.8427042200000000 0.6187166500000000 0.8965901500000000 0.6572957800000000 0.3812833500000000 0.8961169900000000 0.1466987500000000 0.6267247400000000 0.3961169900000000 0.3533012500000000 0.3732752600000000 0.6038830100000000 0.8533012500000000 0.1267247400000000 0.1038830100000000 0.6466987500000000 0.8732752600000000 0.1038830100000000 0.8533012500000000 0.3732752600000000 0.6038830100000000 0.6466987500000000 0.6267247400000000 0.3961169900000000 0.1466987500000000 0.8732752600000000 0.8961169900000000 0.3533012500000000 0.1267247400000000 0.8593669800000000 0.1065321000000000 0.8887761300000000 0.3593669800000000 0.3934679000000000 0.1112238700000000 0.6406330200000000 0.8934679000000000 0.3887761300000000 0.8358512400000000 0.6201185200000000 0.1072482900000000 0.1406330200000000 0.8934679000000000 0.1112238700000000 0.6406330200000000 0.6065321000000000 0.8887761300000000 0.3593669800000000 0.1065321000000000 0.6112238700000000 0.8593669800000000 0.3934679000000000 0.3887761300000000 0.8728629600000000 0.6207221800000000 0.6461760800000000 0.3728629600000000 0.8792778200000000 0.3538239200000000 0.6271370400000000 0.3792778200000000 0.1461760800000000 0.1271370400000000 0.1207221800000000 0.8538239200000000 0.1271370400000000 0.3792778200000000 0.3538239200000000 0.6271370400000000 0.1207221800000000 0.6461760800000000 0.3728629600000000 0.6207221800000000 0.8538239200000000 0.8728629600000000 0.8792778200000000 0.1461760800000000 0.8358512400000000 0.8798814800000000 0.6072482900000000 0.3358512400000000 0.6201185200000000 0.3927517100000000 0.6641487600000000 0.1201185200000000 0.1072482900000000 0.1641487600000000 0.3798814800000000 0.8927517100000000 0.1641487600000000 0.1201185200000000 0.3927517100000000 0.6641487600000000 0.3798814800000000 0.6072482900000000 0.3358512400000000 0.8798814800000000 0.8927517100000000 0.1406330200000000 0.6065321000000000 0.6112238700000000 0.7613260200000000 0.2543440600000000 0.7507621400000000 0.2613260200000000 0.2456559400000000 0.2492378600000000 0.7386739800000000 0.7456559400000000 0.2507621400000000 0.2386739800000000 0.7543440600000000 0.7492378600000000 0.2386739800000000 0.7456559400000000 0.2492378600000000 0.7386739800000000 0.7543440600000000 0.7507621400000000 0.2613260200000000 0.2543440600000000 0.7492378600000000 0.7613260200000000 0.2456559400000000 0.2507621400000000 0.7553238000000000 0.4658145500000000 0.9918973600000000 0.2553238000000000 0.0341854500000000 0.0081026400000000 0.7446762000000000 0.5341854500000001 0.4918973600000000 0.2446762000000000 0.9658145500000000 0.5081026399999999 0.2446762000000000 0.5341854500000001 0.0081026400000000 0.7446762000000000 0.9658145500000000 0.9918973600000000 0.2553238000000000 0.4658145500000000 0.5081026399999999 0.7553238000000000 0.0341854500000000 0.4918973600000000 0.0008967600000000 0.2555810000000000 0.9672032200000000 0.5008967600000001 0.2444190000000000 0.0327967800000000 0.4991032400000000 0.7444189999999999 0.4672032200000000 0.9991032399999999 0.7555810000000001 0.5327967800000000 0.0138484700000000 0.0048973700000000 0.2495554800000000 0.4991032400000000 0.7555810000000001 0.9672032200000000 0.5008967600000001 0.2555810000000000 0.5327967800000000 0.0008967600000000 0.2444190000000000 0.4672032200000000 0.0138484700000000 0.4951026300000000 0.7495554799999999 0.5138484700000000 0.0048973700000000 0.2504445200000000 0.4861515300000000 0.5048973700000000 0.2495554800000000 0.9861515300000000 0.9951026300000000 0.7504445200000001 0.9861515300000000 0.5048973700000000 0.2504445200000000 0.4861515300000000 0.9951026300000000 0.7495554799999999 0.5138484700000000 0.4951026300000000 0.7504445200000001 0.9991032399999999 0.7444189999999999 0.0327967800000000 0.8827912200000000 0.3825484100000000 0.8544811999999999 0.3827912200000000 0.1174515900000000 0.1455188000000000 0.6172087800000000 0.6174515899999999 0.3544812000000000 0.1172087800000000 0.8825484100000001 0.6455188000000001 0.1172087800000000 0.6174515899999999 0.1455188000000000 0.6172087800000000 0.8825484100000001 0.8544811999999999 0.3827912200000000 0.3825484100000000 0.6455188000000001 0.8827912200000000 0.1174515900000000 0.3544812000000000vasp-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