# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a46f14e4-3955-49c9-b353-93e6eeb989ac/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 KSb5O13 / Ama2 (40) / materials id 757115](https://mdr.nims.go.jp/datasets/4f954743-0d3b-48a4-a296-17a4c8983e0b) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 20Sb 121.75000000 5.00000000 PAW_PBE Sb 06Sep2000 52O 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 = 520.000000 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 K Sb O 1.0 16.9333882500000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0040160300000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.6276993700000002 K Sb O 4 20 52Direct 0.7500000000000000 0.1278105700000000 0.0021225100000000 0.2500000000000000 0.8721894299999999 0.0021225100000000 0.7500000000000000 0.6278105700000001 0.5021225100000000 0.2500000000000000 0.3721894300000000 0.5021225100000000 0.0000000000000000 0.5000000000000000 0.5020844500000000 0.5000000000000000 0.5000000000000000 0.5020844500000000 0.6379681500000001 0.7674891699999999 0.0020871100000000 0.3620318500000000 0.2325108300000000 0.0020871100000000 0.8620318499999999 0.7674891699999999 0.0020871100000000 0.1379681500000000 0.2325108300000000 0.0020871100000000 0.9227160700000000 0.3856716800000000 0.0020835200000000 0.5772839300000000 0.3856716800000000 0.0020835200000000 0.4227160700000000 0.6143283200000000 0.0020835200000000 0.0772839300000000 0.6143283200000000 0.0020835200000000 0.0000000000000000 0.0000000000000000 0.0020844500000000 0.5000000000000000 0.0000000000000000 0.0020844500000000 0.6379681500000001 0.2674891700000000 0.5020871099999999 0.3620318500000000 0.7325108300000001 0.5020871099999999 0.8620318499999999 0.2674891700000000 0.5020871099999999 0.1379681500000000 0.7325108300000001 0.5020871099999999 0.9227160700000000 0.8856716800000000 0.5020835200000000 0.5772839300000000 0.8856716800000000 0.5020835200000000 0.4227160700000000 0.1143283200000000 0.5020835200000000 0.0772839300000000 0.1143283200000000 0.5020835200000000 0.8673006700000000 0.2705792400000000 0.7996309200000000 0.6326993300000000 0.2705792400000000 0.7996309200000000 0.3673006700000000 0.7294207600000000 0.7996309200000000 0.1326993300000000 0.7294207600000000 0.7996309200000000 0.0000000000000000 0.5000000000000000 0.8127488800000000 0.5000000000000000 0.5000000000000000 0.8127488800000000 0.6511408500000000 0.5525683000000000 0.0020787400000000 0.8867683600000000 0.9845392800000000 0.0020937600000000 0.3867683600000000 0.0154607200000000 0.0020937600000000 0.7500000000000000 0.8159164000000000 0.0020720600000000 0.4898540200000000 0.2257398500000000 0.0020864300000000 0.3488591500000000 0.4474317000000000 0.0020787400000000 0.9898540200000000 0.7742601500000000 0.0020864300000000 0.1132316400000000 0.0154607200000000 0.0020937600000000 0.8488591500000000 0.5525683000000000 0.0020787400000000 0.1511408500000000 0.4474317000000000 0.0020787400000000 0.2500000000000000 0.1840836000000000 0.0020720600000000 0.0101459800000000 0.2257398500000000 0.0020864300000000 0.6132316400000000 0.9845392800000000 0.0020937600000000 0.5101459800000000 0.7742601500000000 0.0020864300000000 0.0000000000000000 0.5000000000000000 0.1914217100000000 0.5000000000000000 0.5000000000000000 0.1914217100000000 0.8673042900000000 0.2705854700000000 0.2045449900000000 0.6326957100000000 0.2705854700000000 0.2045449900000000 0.3673042900000000 0.7294145300000000 0.2045449900000000 0.1326957100000000 0.7294145300000000 0.2045449900000000 0.8673006700000000 0.7705792400000000 0.2996309200000000 0.6326993300000000 0.7705792400000000 0.2996309200000000 0.3673006700000000 0.2294207600000000 0.2996309200000000 0.1326993300000000 0.2294207600000000 0.2996309200000000 0.0000000000000000 0.0000000000000000 0.3127488800000000 0.5000000000000000 0.0000000000000000 0.3127488800000000 0.6511408500000000 0.0525683000000000 0.5020787400000000 0.8867683600000000 0.4845392800000000 0.5020937599999999 0.3867683600000000 0.5154607200000000 0.5020937599999999 0.7500000000000000 0.3159164000000000 0.5020720599999999 0.4898540200000000 0.7257398500000001 0.5020864300000000 0.3488591500000000 0.9474317000000000 0.5020787400000000 0.9898540200000000 0.2742601500000000 0.5020864300000000 0.1132316400000000 0.5154607200000000 0.5020937599999999 0.8488591500000000 0.0525683000000000 0.5020787400000000 0.1511408500000000 0.9474317000000000 0.5020787400000000 0.2500000000000000 0.6840836000000000 0.5020720599999999 0.0101459800000000 0.7257398500000001 0.5020864300000000 0.6132316400000000 0.4845392800000000 0.5020937599999999 0.5101459800000000 0.2742601500000000 0.5020864300000000 0.0000000000000000 0.0000000000000000 0.6914217100000000 0.5000000000000000 0.0000000000000000 0.6914217100000000 0.8673042900000000 0.7705854700000000 0.7045449900000000 0.6326957100000000 0.7705854700000000 0.7045449900000000 0.3673042900000000 0.2294145300000000 0.7045449900000000 0.1326957100000000 0.2294145300000000 0.7045449900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 2 3 0.000 0.000 0.000