# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df7f5584-c7e4-4690-98c2-1c020b9381f3/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 KNa9In2O8 / Pnma (62) / materials id 553903](https://mdr.nims.go.jp/datasets/92c5d83c-f189-4509-b7e7-3161de9d8de7) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 36Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000 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 = 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 Na In O 1.0 18.0011013499999990 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.2572782000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.1145914599999998 K Na In O 4 36 8 32Direct 0.0325239400000000 0.7500000000000000 0.8601589000000001 0.4674760600000000 0.2500000000000000 0.3601589000000000 0.9674760600000000 0.2500000000000000 0.1398411000000000 0.5325239399999999 0.7500000000000000 0.6398410999999999 0.6140842399999999 0.2500000000000000 0.1523437000000000 0.8028802400000000 0.7500000000000000 0.1802646700000000 0.8859157600000001 0.7500000000000000 0.6523437000000001 0.6459069200000001 0.7500000000000000 0.1745224000000000 0.1140842400000000 0.2500000000000000 0.3476563000000000 0.8805152200000000 0.9949818900000000 0.8996068300000000 0.3859157600000000 0.7500000000000000 0.8476563000000000 0.3028802400000000 0.7500000000000000 0.3197353300000000 0.8540930799999999 0.2500000000000000 0.6745224000000001 0.6194847800000001 0.4949818900000000 0.3996068300000000 0.4295647000000000 0.0370119700000000 0.0459996900000000 0.1459069200000000 0.7500000000000000 0.3254776000000000 0.8805152200000000 0.5050181100000000 0.8996068300000000 0.1194847800000000 0.4949818900000000 0.1003931700000000 0.7251406300000001 0.4586930700000000 0.9514661400000000 0.3540930800000000 0.2500000000000000 0.8254776000000000 0.2748593700000000 0.5413069300000000 0.0485338600000000 0.0704353000000000 0.9629880300000000 0.5459996899999999 0.2748593700000000 0.9586930700000000 0.0485338600000000 0.5704353000000000 0.5370119700000000 0.9540003100000000 0.7748593699999999 0.5413069300000000 0.4514661400000000 0.9295647000000000 0.0370119700000000 0.4540003100000000 0.4295647000000000 0.4629880300000000 0.0459996900000000 0.6971197600000000 0.2500000000000000 0.6802646700000000 0.5704353000000000 0.9629880300000000 0.9540003100000000 0.7251406300000001 0.0413069300000000 0.9514661400000000 0.3805152200000000 0.9949818900000000 0.6003931700000000 0.3805152200000000 0.5050181100000000 0.6003931700000000 0.9295647000000000 0.4629880300000000 0.4540003100000000 0.0704353000000000 0.5370119700000000 0.5459996899999999 0.1971197600000000 0.2500000000000000 0.8197353300000000 0.2251406300000000 0.4586930700000000 0.5485338600000000 0.6194847800000001 0.0050181100000000 0.3996068300000000 0.2251406300000000 0.0413069300000000 0.5485338600000000 0.1194847800000000 0.0050181100000000 0.1003931700000000 0.7748593699999999 0.9586930700000000 0.4514661400000000 0.2155571800000000 0.7500000000000000 0.7842404800000000 0.7844428200000000 0.2500000000000000 0.2157595200000000 0.4675469300000000 0.7500000000000000 0.2576288000000000 0.7155571800000000 0.7500000000000000 0.7157595200000000 0.0324530700000000 0.2500000000000000 0.7576288000000000 0.9675469300000000 0.7500000000000000 0.2423712000000000 0.2844428200000000 0.2500000000000000 0.2842404800000000 0.5324530700000000 0.2500000000000000 0.7423712000000000 0.2831987600000000 0.5161110099999999 0.7835438900000000 0.8421962700000000 0.2500000000000000 0.4121109900000000 0.7168012400000000 0.0161110100000000 0.2164561100000000 0.6679495900000000 0.7500000000000000 0.5091692999999999 0.1679495900000000 0.7500000000000000 0.9908307000000000 0.9668154600000000 0.0227174900000000 0.7005800799999999 0.6220614200000000 0.2500000000000000 0.8959186000000000 0.9668154600000000 0.4772825100000000 0.7005800799999999 0.7168012400000000 0.4838889900000000 0.2164561100000000 0.9146444600000000 0.7500000000000000 0.0417360700000000 0.7831987600000000 0.9838889900000000 0.7164561100000000 0.4668154600000000 0.0227174900000000 0.7994199200000001 0.3320504100000000 0.2500000000000000 0.4908307000000000 0.5331845399999999 0.5227174900000000 0.2005800800000000 0.8320504100000000 0.2500000000000000 0.0091693000000000 0.1578037300000000 0.7500000000000000 0.5878890100000000 0.2168012400000000 0.4838889900000000 0.2835438900000000 0.8779385800000000 0.7500000000000000 0.3959186000000000 0.0331845400000000 0.5227174900000000 0.2994199200000000 0.5331845399999999 0.9772825100000000 0.2005800800000000 0.0853555400000000 0.2500000000000000 0.9582639300000000 0.3779385800000000 0.7500000000000000 0.1040814000000000 0.3421962700000000 0.2500000000000000 0.0878890100000000 0.6578037299999999 0.7500000000000000 0.9121109900000000 0.2831987600000000 0.9838889900000000 0.7835438900000000 0.4146444600000000 0.7500000000000000 0.4582639300000000 0.1220614200000000 0.2500000000000000 0.6040814000000000 0.5853555400000000 0.2500000000000000 0.5417360700000000 0.2168012400000000 0.0161110100000000 0.2835438900000000 0.0331845400000000 0.9772825100000000 0.2994199200000000 0.4668154600000000 0.4772825100000000 0.7994199200000001 0.7831987600000000 0.5161110099999999 0.7164561100000000vasp-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 3 2 0.000 0.000 0.000