# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c28e6a43-5633-4d21-a181-e3231762613f/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 774753](https://mdr.nims.go.jp/datasets/0af41896-33ef-47d7-935b-cae09a38e86a) ## 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 8Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 32O 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 = 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 Ga O 1.0 8.9505268000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9907605400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.4953584800000002 Li Ga O 40 8 32Direct 0.8944067800000000 0.1701131300000000 0.6303405000000000 0.3944067800000000 0.1701131300000000 0.8696595000000000 0.6033793900000000 0.1147518400000000 0.3711003500000000 0.1033793900000000 0.1147518400000000 0.1288996500000000 0.8736867400000000 0.1475044300000000 0.3678213400000000 0.3736867400000000 0.1475044300000000 0.1321786600000000 0.6706616100000000 0.1202013800000000 0.8985212200000000 0.1706616100000000 0.1202013800000000 0.6014787800000000 0.6429575000000001 0.0935812500000000 0.1323421300000000 0.1429575000000000 0.0935812500000000 0.3676578700000000 0.6429575000000001 0.4064187500000000 0.6323421300000001 0.1429575000000000 0.4064187500000000 0.8676578699999999 0.6706616100000000 0.3797986200000000 0.3985212200000000 0.1706616100000000 0.3797986200000000 0.1014787800000000 0.8736867400000000 0.3524955700000000 0.8678213400000000 0.3736867400000000 0.3524955700000000 0.6321786600000000 0.6033793900000000 0.3852481600000000 0.8711003500000000 0.1033793900000000 0.3852481600000000 0.6288996499999999 0.8944067800000000 0.3298868700000000 0.1303405000000000 0.3944067800000000 0.3298868700000000 0.3696595000000000 0.6055932200000000 0.6701131300000001 0.6303405000000000 0.1055932200000000 0.6701131300000001 0.8696595000000000 0.3966206100000000 0.6147518400000000 0.1288996500000000 0.8966206100000000 0.6147518400000000 0.3711003500000000 0.1263132600000000 0.6475044300000000 0.1321786600000000 0.6263132600000000 0.6475044300000000 0.3678213400000000 0.8293383900000000 0.6202013800000000 0.8985212200000000 0.3293383900000000 0.6202013800000000 0.6014787800000000 0.8570425000000000 0.5935812499999999 0.1323421300000000 0.3570425000000000 0.5935812499999999 0.3676578700000000 0.8570425000000000 0.9064187500000001 0.6323421300000001 0.3570425000000000 0.9064187500000001 0.8676578699999999 0.3293383900000000 0.8797986200000000 0.1014787800000000 0.8293383900000000 0.8797986200000000 0.3985212200000000 0.1263132600000000 0.8524955700000000 0.6321786600000000 0.6263132600000000 0.8524955700000000 0.8678213400000000 0.3966206100000000 0.8852481600000000 0.6288996499999999 0.8966206100000000 0.8852481600000000 0.8711003500000000 0.6055932200000000 0.8298868699999999 0.1303405000000000 0.1055932200000000 0.8298868699999999 0.3696595000000000 0.6147729700000000 0.1245435800000000 0.6338964000000000 0.1147729700000000 0.1245435800000000 0.8661036000000000 0.6147729700000000 0.3754564200000000 0.1338964000000000 0.1147729700000000 0.3754564200000000 0.3661036000000000 0.8852270300000000 0.6245435800000000 0.6338964000000000 0.3852270300000000 0.6245435800000000 0.8661036000000000 0.8852270300000000 0.8754564200000000 0.1338964000000000 0.3852270300000000 0.8754564200000000 0.3661036000000000 0.5104662200000001 0.0104670400000000 0.7613791200000000 0.0104662200000000 0.0104670400000000 0.7386208800000000 0.7521064399999999 0.0370956000000000 0.5115973400000000 0.2521064400000000 0.0370956000000000 0.9884026600000000 0.7294369100000000 0.2528936000000000 0.7501534599999999 0.2294369100000000 0.2528936000000000 0.7498465400000001 0.0256914300000000 0.2392723300000000 0.4869209800000000 0.5256914300000000 0.2392723300000000 0.0130790200000000 0.5256914300000000 0.2607276700000000 0.5130790200000002 0.0256914300000000 0.2607276700000000 0.9869209799999999 0.7294369100000000 0.2471064000000000 0.2501534600000000 0.2294369100000000 0.2471064000000000 0.2498465400000000 0.7521064399999999 0.4629044000000000 0.0115973400000000 0.2521064400000000 0.4629044000000000 0.4884026600000000 0.5104662200000001 0.4895329600000000 0.2613791200000000 0.0104662200000000 0.4895329600000000 0.2386208800000000 0.9895337800000000 0.5104670400000000 0.7613791200000000 0.4895337800000000 0.5104670400000000 0.7386208800000000 0.7478935600000001 0.5370956000000000 0.5115973400000000 0.2478935600000000 0.5370956000000000 0.9884026600000000 0.7705630900000000 0.7528935999999999 0.7501534599999999 0.2705630900000000 0.7528935999999999 0.7498465400000001 0.9743085700000000 0.7392723299999999 0.0130790200000000 0.4743085700000000 0.7392723299999999 0.4869209800000000 0.4743085700000000 0.7607276700000000 0.9869209799999999 0.9743085700000000 0.7607276700000000 0.5130790200000002 0.7705630900000000 0.7471064000000001 0.2501534600000000 0.2705630900000000 0.7471064000000001 0.2498465400000000 0.7478935600000001 0.9629044000000000 0.0115973400000000 0.2478935600000000 0.9629044000000000 0.4884026600000000 0.9895337800000000 0.9895329600000000 0.2613791200000000 0.4895337800000000 0.9895329600000000 0.2386208800000000vasp-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