# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa356281-f6eb-47b0-b355-15a65847aab7/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 KNb5O13 / Pbcm (57) / materials id 554863](https://mdr.nims.go.jp/datasets/7394c484-2fd4-4297-a35a-653be75151f2) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 20Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 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 Nb O 1.0 5.7250603199999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8282598500000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 16.9871064999999994 K Nb O 4 20 52Direct 0.7934281599999999 0.8255023500000001 0.7500000000000000 0.2065718400000000 0.1744976500000000 0.2500000000000000 0.2065718400000000 0.3255023500000000 0.7500000000000000 0.7934281599999999 0.6744976499999999 0.2500000000000000 0.8359866700000000 0.4337907800000000 0.5754755800000000 0.3439901900000000 0.6323812100000000 0.6369122199999999 0.3439901900000000 0.8676187900000000 0.3630877800000000 0.8359866700000000 0.4337907800000000 0.9245244200000000 0.1640133300000000 0.5662092200000000 0.4245244200000000 0.8359866700000000 0.0662092200000000 0.0754755800000000 0.6560098100000000 0.1323812100000000 0.8630877800000000 0.8359866700000000 0.0662092200000000 0.4245244200000000 0.6560098100000000 0.1323812100000000 0.6369122199999999 0.3439901900000000 0.6323812100000000 0.8630877800000000 0.1640133300000000 0.5662092200000000 0.0754755800000000 0.3267112700000000 0.2500000000000000 0.0000000000000000 0.1640133300000000 0.9337907800000000 0.9245244200000000 0.3267112700000000 0.2500000000000000 0.5000000000000000 0.6732887300000000 0.7500000000000000 0.5000000000000000 0.3439901900000000 0.8676187900000000 0.1369122200000000 0.1640133300000000 0.9337907800000000 0.5754755800000000 0.6732887300000000 0.7500000000000000 0.0000000000000000 0.6560098100000000 0.3676187900000000 0.1369122200000000 0.6560098100000000 0.3676187900000000 0.3630877800000000 0.1286327100000000 0.7809224700000000 0.6269225500000000 0.5950320700000000 0.7541995400000000 0.8895206500000000 0.4039560500000000 0.4944199000000000 0.1356504500000000 0.9061345600000000 0.4844811000000000 0.3650722000000000 0.9061345600000000 0.0155189000000000 0.8650722000000000 0.3584459900000000 0.6245320999999999 0.9871795700000000 0.1285484200000000 0.1064843300000000 0.9956110300000000 0.1285484200000000 0.3935156700000000 0.4956110300000000 0.3584459900000000 0.8754679000000000 0.4871795700000000 0.3678719900000000 0.8471937100000000 0.2500000000000000 0.5950320700000000 0.7458004600000000 0.3895206500000000 0.0938654400000000 0.5155189000000000 0.6349278000000000 0.5950320700000000 0.7541995400000000 0.6104793500000000 0.1285484200000000 0.1064843300000000 0.5043889699999999 0.4049679300000000 0.2541995400000000 0.6104793500000000 0.4039560500000000 0.0055801000000000 0.8643495500000000 0.6321280100000000 0.1528062900000000 0.7500000000000000 0.1286327100000000 0.7190775300000001 0.1269225500000000 0.5960439500000000 0.9944199000000000 0.3643495500000000 0.4049679300000000 0.2541995400000000 0.8895206500000000 0.0938654400000000 0.9844811000000000 0.3650722000000000 0.6415540100000000 0.1245321000000000 0.9871795700000000 0.6415540100000000 0.3754679000000000 0.0128204300000000 0.1286327100000000 0.7190775300000001 0.3730774500000000 0.6321280100000000 0.3471937100000000 0.2500000000000000 0.4039560500000000 0.0055801000000000 0.6356504500000000 0.8714515800000000 0.6064843300000000 0.9956110300000000 0.4049679300000000 0.2458004600000000 0.1104793500000000 0.9061345600000000 0.0155189000000000 0.6349278000000000 0.4039560500000000 0.4944199000000000 0.3643495500000000 0.5960439500000000 0.9944199000000000 0.1356504500000000 0.0938654400000000 0.5155189000000000 0.8650722000000000 0.8714515800000000 0.8935156700000000 0.0043889700000000 0.4049679300000000 0.2458004600000000 0.3895206500000000 0.6415540100000000 0.3754679000000000 0.4871795700000000 0.0938654400000000 0.9844811000000000 0.1349278000000000 0.3678719900000000 0.6528062900000000 0.7500000000000000 0.3584459900000000 0.8754679000000000 0.0128204300000000 0.5950320700000000 0.7458004600000000 0.1104793500000000 0.1285484200000000 0.3935156700000000 0.0043889700000000 0.6415540100000000 0.1245321000000000 0.5128204300000000 0.5960439500000000 0.5055801000000000 0.8643495500000000 0.8714515800000000 0.8935156700000000 0.4956110300000000 0.8714515800000000 0.6064843300000000 0.5043889699999999 0.5960439500000000 0.5055801000000000 0.6356504500000000 0.8713672900000000 0.2809224700000000 0.8730774500000000 0.8713672900000000 0.2809224700000000 0.6269225500000000 0.9061345600000000 0.4844811000000000 0.1349278000000000 0.8713672900000000 0.2190775300000000 0.3730774500000000 0.1286327100000000 0.7809224700000000 0.8730774500000000 0.8713672900000000 0.2190775300000000 0.1269225500000000 0.3584459900000000 0.6245320999999999 0.5128204300000000vasp-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 3 2 1 0.000 0.000 0.000