# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2719820-d039-4069-b1e9-691440c52564/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 769262](https://mdr.nims.go.jp/datasets/fcff3a24-69db-4dfd-b034-5b25a5778bab)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 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 6.8883857500000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.9482182100000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.0100026199999999 K Y O 40 8 32Direct 0.9066901800000000 0.9355283000000000 0.9368806000000000 0.5933098200000000 0.4355283000000000 0.9368806000000000 0.3925952300000000 0.2503163100000000 0.9158437200000000 0.1074047700000000 0.7503163100000000 0.9158437200000000 0.0948849200000000 0.5019276800000000 0.8314529700000000 0.4051150800000000 0.0019276800000000 0.8314529700000000 0.6117803399999999 0.8273329899999999 0.8252385400000000 0.8882196600000000 0.3273329900000000 0.8252385400000000 0.4192946800000000 0.6394496900000000 0.8008255600000000 0.0807053200000000 0.1394496900000000 0.8008255600000000 0.9192946800000000 0.6394496900000000 0.6991744400000000 0.5807053200000001 0.1394496900000000 0.6991744400000000 0.1117803400000000 0.8273329899999999 0.6747614600000000 0.3882196600000000 0.3273329900000000 0.6747614600000000 0.5948849199999999 0.5019276800000000 0.6685470300000000 0.9051150800000000 0.0019276800000000 0.6685470300000000 0.6074047700000000 0.7503163100000000 0.5841562800000000 0.8925952300000000 0.2503163100000000 0.5841562800000000 0.0933098200000000 0.4355283000000000 0.5631193999999999 0.4066901800000000 0.9355283000000000 0.5631193999999999 0.9066901800000000 0.5644717000000000 0.4368806000000000 0.5933098200000000 0.0644717000000000 0.4368806000000000 0.1074047700000000 0.7496836900000000 0.4158437200000000 0.3925952300000000 0.2496836900000000 0.4158437200000000 0.4051150800000000 0.4980723200000000 0.3314529700000000 0.0948849200000000 0.9980723200000000 0.3314529700000000 0.8882196600000000 0.1726670100000000 0.3252385400000000 0.6117803399999999 0.6726670100000001 0.3252385400000000 0.4192946800000000 0.8605503100000000 0.3008255600000000 0.0807053200000000 0.3605503100000000 0.3008255600000000 0.9192946800000000 0.8605503100000000 0.1991744400000000 0.5807053200000001 0.3605503100000000 0.1991744400000000 0.3882196600000000 0.1726670100000000 0.1747614600000000 0.1117803400000000 0.6726670100000001 0.1747614600000000 0.5948849199999999 0.9980723200000000 0.1685470300000000 0.9051150800000000 0.4980723200000000 0.1685470300000000 0.6074047700000000 0.7496836900000000 0.0841562800000000 0.8925952300000000 0.2496836900000000 0.0841562800000000 0.0933098200000000 0.0644717000000000 0.0631194000000000 0.4066901800000000 0.5644717000000000 0.0631194000000000 0.8255637600000000 0.6226018000000000 0.9616446700000000 0.6744362400000000 0.1226018000000000 0.9616446700000000 0.3255637600000000 0.6226018000000000 0.5383553300000000 0.1744362400000000 0.1226018000000000 0.5383553300000000 0.6744362400000000 0.3773982000000000 0.4616446700000000 0.8255637600000000 0.8773982000000000 0.4616446700000000 0.3255637600000000 0.8773982000000000 0.0383553300000000 0.1744362400000000 0.3773982000000000 0.0383553300000000 0.1325745600000000 0.6204070200000000 0.9490140500000001 0.3674254400000000 0.1204070200000000 0.9490140500000001 0.7647269200000000 0.2092131100000000 0.8809695399999999 0.7352730800000000 0.7092131100000000 0.8809695399999999 0.6982512200000000 0.5470179300000000 0.8686448500000000 0.8017487800000000 0.0470179300000000 0.8686448500000000 0.2430435300000000 0.8755495400000000 0.8658750600000000 0.2569564700000000 0.3755495400000000 0.8658750600000000 0.7569564700000000 0.3755495400000000 0.6341249400000000 0.7430435300000000 0.8755495400000000 0.6341249400000000 0.1982512200000000 0.5470179300000000 0.6313551500000000 0.3017487800000000 0.0470179300000000 0.6313551500000000 0.2352730800000000 0.7092131100000000 0.6190304600000001 0.2647269200000000 0.2092131100000000 0.6190304600000001 0.6325745600000000 0.6204070200000000 0.5509859500000001 0.8674254400000000 0.1204070200000000 0.5509859500000001 0.3674254400000000 0.3795929800000000 0.4490140500000000 0.1325745600000000 0.8795929800000000 0.4490140500000000 0.7352730800000000 0.7907868900000000 0.3809695400000000 0.7647269200000000 0.2907868900000000 0.3809695400000000 0.8017487800000000 0.4529820700000000 0.3686448500000000 0.6982512200000000 0.9529820700000000 0.3686448500000000 0.2569564700000000 0.1244504600000000 0.3658750600000000 0.2430435300000000 0.6244504600000000 0.3658750600000000 0.7569564700000000 0.1244504600000000 0.1341249400000000 0.7430435300000000 0.6244504600000000 0.1341249400000000 0.1982512200000000 0.9529820700000000 0.1313551500000000 0.3017487800000000 0.4529820700000000 0.1313551500000000 0.2352730800000000 0.7907868900000000 0.1190304600000000 0.2647269200000000 0.2907868900000000 0.1190304600000000 0.6325745600000000 0.8795929800000000 0.0509859500000000 0.8674254400000000 0.3795929800000000 0.0509859500000000vasp-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 1 2 0.000 0.000 0.000