# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04512993-02f0-48d4-a8fa-d22476b198bb/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 KTi2(PO4)3 / R-3c (167) / materials id 541238](https://mdr.nims.go.jp/datasets/f801acb5-3110-4a48-a1f3-dc958a74a8a4)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 6K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 72O 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 Ti K P O 1.0 8.4294561500000000 0.0000000000000000 0.0000000000000000 -4.2147280800000004 7.3001231700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.1890182600000010 Ti K P O 12 6 18 72Direct 0.0000000000000000 0.0000000000000000 0.1489864300000000 0.3333333300000000 0.6666666700000000 0.0176802300000000 0.6666666700000000 0.3333333300000000 0.1843469000000000 0.3333333300000000 0.6666666700000000 0.3156531000000000 0.6666666700000000 0.3333333300000000 0.4823197700000000 0.0000000000000000 0.0000000000000000 0.3510135700000000 0.3333333300000000 0.6666666700000000 0.5176802300000001 0.0000000000000000 0.0000000000000000 0.6489864300000000 0.3333333300000000 0.6666666700000000 0.8156531000000000 0.6666666700000000 0.3333333300000000 0.6843469000000000 0.0000000000000000 0.0000000000000000 0.8510135700000000 0.6666666700000000 0.3333333300000000 0.9823197700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 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0.9318491100000000 0.6356288000000000 0.1350926400000000 0.9318491100000000 0.8649073600000000 0.5005361600000000 0.9318491100000000 0.5315740300000000 0.6977045300000000 0.7651824400000000 0.3022954700000000 0.8338695000000000 0.7651824400000000 0.1661305000000000 0.4684259700000000 0.7651824400000000 0.8338695000000000 0.3022954700000000 0.7348175600000000 0.6977045300000000 0.5315740300000000 0.7348175600000000 0.4684259700000000 0.1661305000000000 0.7348175600000000vasp-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 3 1 0.000 0.000 0.000