# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28dc8d5d-9b48-4b6f-98d7-1aa0cd505817/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 K5YO4 / Pbca (61) / materials id 769176](https://mdr.nims.go.jp/datasets/aad6c0f4-8983-4289-ae6f-dc2f11598c63) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 8Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 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 Y O 1.0 11.8327242100000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3154021500000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.1259764400000005 K Y O 40 8 32Direct 0.8591628500000000 0.0950231500000000 0.3834865400000000 0.3591628500000000 0.0950231500000000 0.1165134600000000 0.1753683000000000 0.1144658500000000 0.8949213100000000 0.6753682999999999 0.1144658500000000 0.6050786900000000 0.6405494600000000 0.1189865400000000 0.1525527900000000 0.1405494600000000 0.1189865400000000 0.3474472100000000 0.9185752400000000 0.1430387800000000 0.1237987800000000 0.4185752400000000 0.1430387800000000 0.3762012200000000 0.6019831200000000 0.1674460000000000 0.8796716000000000 0.1019831200000000 0.1674460000000000 0.6203284000000000 0.1019831200000000 0.3325540000000000 0.1203284000000000 0.6019831200000000 0.3325540000000000 0.3796716000000000 0.4185752400000000 0.3569612200000000 0.8762012200000000 0.9185752400000000 0.3569612200000000 0.6237987800000000 0.6405494600000000 0.3810134600000000 0.6525527900000000 0.1405494600000000 0.3810134600000000 0.8474472100000000 0.1753683000000000 0.3855341500000000 0.3949213100000000 0.6753682999999999 0.3855341500000000 0.1050786900000000 0.8591628500000000 0.4049768500000000 0.8834865400000000 0.3591628500000000 0.4049768500000000 0.6165134600000000 0.6408371500000001 0.5950231500000001 0.3834865400000000 0.1408371500000000 0.5950231500000001 0.1165134600000000 0.8246317000000000 0.6144658500000000 0.6050786900000000 0.3246317000000000 0.6144658500000000 0.8949213100000000 0.3594505400000000 0.6189865400000000 0.3474472100000000 0.8594505400000000 0.6189865400000000 0.1525527900000000 0.0814247600000000 0.6430387799999999 0.3762012200000000 0.5814247600000000 0.6430387799999999 0.1237987800000000 0.8980168800000000 0.6674460000000000 0.8796716000000000 0.3980168800000000 0.6674460000000000 0.6203284000000000 0.8980168800000000 0.8325540000000000 0.3796716000000000 0.3980168800000000 0.8325540000000000 0.1203284000000000 0.5814247600000000 0.8569612200000000 0.6237987800000000 0.0814247600000000 0.8569612200000000 0.8762012200000000 0.3594505400000000 0.8810134600000000 0.8474472100000000 0.8594505400000000 0.8810134600000000 0.6525527900000000 0.3246317000000000 0.8855341500000000 0.3949213100000000 0.8246317000000000 0.8855341500000000 0.1050786900000000 0.6408371500000001 0.9049768499999999 0.8834865400000000 0.1408371500000000 0.9049768499999999 0.6165134600000000 0.8882833500000000 0.1304509000000000 0.8510985000000000 0.3882833500000000 0.1304509000000000 0.6489015000000000 0.8882833500000000 0.3695491000000000 0.3510985000000000 0.3882833500000000 0.3695491000000000 0.1489015000000000 0.6117166500000000 0.6304509000000000 0.8510985000000000 0.1117166500000000 0.6304509000000000 0.6489015000000000 0.6117166500000000 0.8695491000000000 0.3510985000000000 0.1117166500000000 0.8695491000000000 0.1489015000000000 0.4980664200000000 0.0243938600000000 0.7433829000000001 0.9980664200000000 0.0243938600000000 0.7566170999999999 0.7764037900000000 0.0567339900000000 0.9712086800000000 0.2764037900000000 0.0567339900000000 0.5287913200000001 0.9974085000000000 0.2383686400000000 0.9402860500000000 0.4974085000000000 0.2383686400000000 0.5597139500000000 0.7831709900000000 0.2375475900000000 0.7566089000000000 0.2831709900000000 0.2375475900000000 0.7433911000000000 0.2831709900000000 0.2624524100000000 0.2433911000000000 0.7831709900000000 0.2624524100000000 0.2566089000000000 0.9974085000000000 0.2616313600000000 0.4402860500000000 0.4974085000000000 0.2616313600000000 0.0597139500000000 0.7764037900000000 0.4432660100000000 0.4712086800000000 0.2764037900000000 0.4432660100000000 0.0287913200000000 0.4980664200000000 0.4756061400000000 0.2433829000000000 0.9980664200000000 0.4756061400000000 0.2566171000000000 0.0019335800000000 0.5243938600000000 0.7433829000000001 0.5019335800000000 0.5243938600000000 0.7566170999999999 0.7235962100000000 0.5567339900000000 0.9712086800000000 0.2235962100000000 0.5567339900000000 0.5287913200000001 0.0025915000000000 0.7383686400000000 0.5597139500000000 0.5025915000000001 0.7383686400000000 0.9402860500000000 0.7168290100000000 0.7375475899999999 0.7566089000000000 0.2168290100000000 0.7375475899999999 0.7433911000000000 0.7168290100000000 0.7624524100000000 0.2566089000000000 0.2168290100000000 0.7624524100000000 0.2433911000000000 0.5025915000000001 0.7616313600000000 0.4402860500000000 0.0025915000000000 0.7616313600000000 0.0597139500000000 0.7235962100000000 0.9432660100000000 0.4712086800000000 0.2235962100000000 0.9432660100000000 0.0287913200000000 0.0019335800000000 0.9756061400000000 0.2433829000000000 0.5019335800000000 0.9756061400000000 0.2566171000000000vasp-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 2 2 2 0.000 0.000 0.000