# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be3d9e94-acc2-41cc-9fe1-15a56e967d13/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 BaPt2S3 / P4_12_12 (92) / materials id 558588](https://mdr.nims.go.jp/datasets/47d28b2b-6247-4055-a4e6-c9c7c46e37ea) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24Pt 195.08000000 10.00000000 PAW_PBE Pt 04Feb2005 36S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Ba Pt S 1.0 11.0204709500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.0204709500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.1019615599999995 Ba Pt S 12 24 36Direct 0.8988436300000000 0.6775684200000001 0.2514657200000000 0.8224315799999999 0.3988436300000000 0.5014657200000000 0.6775684200000001 0.8988436300000000 0.7485342800000000 0.6011563700000000 0.1775684200000000 0.9985342800000000 0.1775684200000000 0.6011563700000000 0.0014657200000000 0.1011563700000000 0.3224315800000000 0.7514657200000000 0.3948797700000000 0.3948797700000000 0.5000000000000000 0.3224315800000000 0.1011563700000000 0.2485342800000000 0.3988436300000000 0.8224315799999999 0.4985342800000000 0.1051202300000000 0.8948797700000000 0.7500000000000000 0.8948797700000000 0.1051202300000000 0.2500000000000000 0.6051202300000000 0.6051202300000000 0.0000000000000000 0.6341513700000000 0.0400635500000000 0.3670591900000000 0.3576162600000000 0.2698235100000000 0.8681661800000000 0.1108345400000000 0.1108345400000000 0.0000000000000000 0.0400635500000000 0.6341513700000000 0.6329408100000000 0.3855768600000000 0.6144231400000000 0.7500000000000000 0.8891654600000000 0.8891654600000000 0.5000000000000000 0.7698235099999999 0.1423837400000000 0.6181661800000000 0.1341513700000000 0.4599364500000000 0.3829408100000000 0.8855768600000000 0.8855768600000000 0.0000000000000000 0.7301764900000001 0.6423837400000000 0.6318338200000000 0.8576162600000000 0.2301764900000000 0.8818338200000000 0.2301764900000000 0.8576162600000000 0.1181661800000000 0.6108345399999999 0.3891654600000000 0.7500000000000000 0.4599364500000000 0.1341513700000000 0.6170591900000000 0.5400635499999999 0.8658486300000000 0.1170591900000000 0.1144231400000000 0.1144231400000000 0.5000000000000000 0.1423837400000000 0.7698235099999999 0.3818338200000000 0.6423837400000000 0.7301764900000001 0.3681661800000000 0.8658486300000000 0.5400635499999999 0.8829408100000000 0.3891654600000000 0.6108345399999999 0.2500000000000000 0.9599364500000001 0.3658486300000000 0.1329408100000000 0.6144231400000000 0.3855768600000000 0.2500000000000000 0.3658486300000000 0.9599364500000001 0.8670591900000000 0.2698235100000000 0.3576162600000000 0.1318338200000000 0.1139450300000000 0.3211060000000000 0.2513963200000000 0.1788940000000000 0.6139450300000000 0.5013963200000000 0.5975300600000000 0.5975300600000000 0.5000000000000000 0.3200799600000000 0.1120546600000000 0.9820636200000000 0.5990540300000000 0.5942227500000000 0.2385425100000000 0.6799200400000001 0.8879453400000000 0.4820636200000000 0.0975300600000000 0.9024699400000000 0.2500000000000000 0.0942227500000000 0.9009459700000000 0.9885425100000000 0.3252039800000000 0.1057126600000000 0.4815232900000000 0.8211060000000000 0.3860549700000000 0.0013963200000000 0.0990540300000000 0.9057772500000000 0.5114574900000000 0.1747960200000000 0.6057126600000000 0.7684767100000001 0.3942873400000000 0.8252039799999999 0.7315232899999999 0.9009459700000000 0.0942227500000000 0.0114574900000000 0.8252039799999999 0.3942873400000000 0.2684767100000000 0.3211060000000000 0.1139450300000000 0.7486036800000000 0.8942873400000000 0.6747960200000001 0.0184767100000000 0.1120546600000000 0.3200799600000000 0.0179363800000000 0.6120546600000000 0.1799200400000000 0.7320636200000000 0.6139450300000000 0.1788940000000000 0.4986036800000000 0.4024699400000000 0.4024699400000000 0.0000000000000000 0.6747960200000001 0.8942873400000000 0.9815232900000000 0.9057772500000000 0.0990540300000000 0.4885425100000000 0.4009459700000000 0.4057772500000000 0.7385425100000000 0.1799200400000000 0.6120546600000000 0.2679363800000000 0.6057126600000000 0.1747960200000000 0.2315232900000000 0.8200799599999999 0.3879453400000000 0.7679363800000000 0.9024699400000000 0.0975300600000000 0.7500000000000000 0.8860549700000000 0.6788940000000000 0.7513963200000000 0.3879453400000000 0.8200799599999999 0.2320636200000000 0.8879453400000000 0.6799200400000001 0.5179363800000000 0.5942227500000000 0.5990540300000000 0.7614574900000000 0.6788940000000000 0.8860549700000000 0.2486036800000000 0.1057126600000000 0.3252039800000000 0.5184767100000001 0.3860549700000000 0.8211060000000000 0.9986036800000000 0.4057772500000000 0.4009459700000000 0.2614574900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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 1 0.000 0.000 0.000