# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b04bdc46-321e-4d4a-a545-77e6836e5a3c/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 Ba2Ga2S5 / C2/c (15) / materials id 18421](https://mdr.nims.go.jp/datasets/31425141-6283-423e-840d-d7104efe71cb) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 80S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 32Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 367.498300 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 S Ga Ba 1.0 15.4830068300000008 0.0000000000000000 -0.0542517400000000 0.0000000000000000 14.5528996500000005 0.0000000000000000 -2.2904270699999998 0.0000000000000000 8.1786275600000007 S Ga Ba 40 16 16Direct 0.5000000000000000 0.5281803900000002 0.2500000000000000 0.5000000000000000 0.4718196100000000 0.7500000000000000 0.6774714200000000 0.2871739300000000 0.7747241200000000 0.3225285800000000 0.2871739300000000 0.7252758800000000 0.3225285800000000 0.7128260700000000 0.2252758800000000 0.6774714200000000 0.7128260700000000 0.2747241200000000 0.6419621400000000 0.1228473800000000 0.4584083900000000 0.3580378600000000 0.1228473800000000 0.0415916100000000 0.3580378600000000 0.8771526199999999 0.5415916100000000 0.6419621400000000 0.8771526199999999 0.9584083900000000 0.2082116000000000 0.9571003800000000 0.0977419600000000 0.7917883999999999 0.9571003800000000 0.4022580400000000 0.7917883999999999 0.0428996200000000 0.9022580400000000 0.2082116000000000 0.0428996200000000 0.5977419600000000 0.4607911800000000 0.2758248300000000 0.4418346100000000 0.5392088200000000 0.2758248300000000 0.0581653900000000 0.5000000000000000 0.0928165900000000 0.7500000000000000 0.5000000000000000 0.9071834100000000 0.2500000000000000 0.4607911800000000 0.7241751700000000 0.9418346100000000 0.5392088200000000 0.7241751700000000 0.5581653900000000 0.0000000000000000 0.0281803900000000 0.2500000000000000 0.0000000000000000 0.9718196099999999 0.7500000000000000 0.1774714200000000 0.7871739300000000 0.7747241200000000 0.8225285800000000 0.7871739300000000 0.7252758800000000 0.8225285800000000 0.2128260700000000 0.2252758800000000 0.1774714200000000 0.2128260700000000 0.2747241200000000 0.1419621400000000 0.6228473800000001 0.4584083900000000 0.8580378600000000 0.6228473800000001 0.0415916100000000 0.8580378600000000 0.3771526200000000 0.5415916100000000 0.1419621400000000 0.3771526200000000 0.9584083900000000 0.7082116000000001 0.4571003800000000 0.0977419600000000 0.2917884000000000 0.4571003800000000 0.4022580400000000 0.2917884000000000 0.5428996200000000 0.9022580400000000 0.7082116000000001 0.5428996200000000 0.5977419600000000 0.9607911800000000 0.7758248300000000 0.4418346100000000 0.0392088200000000 0.7758248300000000 0.0581653900000000 0.0000000000000000 0.5928165900000000 0.7500000000000000 0.0000000000000000 0.4071834100000000 0.2500000000000000 0.9607911800000000 0.2241751700000000 0.9418346100000000 0.0392088200000000 0.2241751700000000 0.5581653900000000 0.5722200800000000 0.1931894000000000 0.6194329400000000 0.4277799200000000 0.1931894000000000 0.8805670600000000 0.4277799200000000 0.8068105999999999 0.3805670600000000 0.5722200800000000 0.8068105999999999 0.1194329400000000 0.3974480700000000 0.3769522900000000 0.5836660800000000 0.6025519300000000 0.3769522900000000 0.9163339200000000 0.6025519300000000 0.6230477100000000 0.4163339200000000 0.3974480700000000 0.6230477100000000 0.0836660800000000 0.0722200800000000 0.6931894000000001 0.6194329400000000 0.9277799200000000 0.6931894000000001 0.8805670600000000 0.9277799200000000 0.3068106000000000 0.3805670600000000 0.0722200800000000 0.3068106000000000 0.1194329400000000 0.8974480700000000 0.8769522900000000 0.5836660800000000 0.1025519300000000 0.8769522900000000 0.9163339200000000 0.1025519300000000 0.1230477100000000 0.4163339200000000 0.8974480700000000 0.1230477100000000 0.0836660800000000 0.8524288000000000 0.1356753300000000 0.6077347399999999 0.1475712000000000 0.1356753300000000 0.8922652600000001 0.1475712000000000 0.8643246700000000 0.3922652600000000 0.8524288000000000 0.8643246700000000 0.1077347400000000 0.6528117400000000 0.9204858100000000 0.6037671200000000 0.3471882600000000 0.9204858100000000 0.8962328800000000 0.3471882600000000 0.0795141900000000 0.3962328800000000 0.6528117400000000 0.0795141900000000 0.1037671200000000 0.3524288000000000 0.6356753300000000 0.6077347399999999 0.6475712000000000 0.6356753300000000 0.8922652600000001 0.6475712000000000 0.3643246700000000 0.3922652600000000 0.3524288000000000 0.3643246700000000 0.1077347400000000 0.1528117400000000 0.4204858100000000 0.6037671200000000 0.8471882600000000 0.4204858100000000 0.8962328800000000 0.8471882600000000 0.5795141900000000 0.3962328800000000 0.1528117400000000 0.5795141900000000 0.1037671200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 367.498300 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 1 1 2 0.000 0.000 0.000