# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e446e514-192c-4754-b43e-7a0503ebefb5/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 KZr2(PO4)3 / R-3c (167) / materials id 540577](https://mdr.nims.go.jp/datasets/390fddea-8ff9-4c41-b618-c384e5470a26)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 12Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 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 K Zr P O 1.0 8.7847456600000005 0.0000000000000000 0.0000000000000000 -4.3923728300000002 7.6078129099999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.9860729799999994 K Zr P O 6 12 18 72Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3333333300000000 0.6666666700000000 0.1666666700000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.6666666700000000 0.3333333300000000 0.8333333300000000 0.6666666700000000 0.3333333300000000 0.1843980100000000 0.3333333300000000 0.6666666700000000 0.3156019900000000 0.0000000000000000 0.0000000000000000 0.1489353200000000 0.3333333300000000 0.6666666700000000 0.0177313400000000 0.3333333300000000 0.6666666700000000 0.5177313400000000 0.0000000000000000 0.0000000000000000 0.6489353200000000 0.6666666700000000 0.3333333300000000 0.4822686600000000 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0.6985837100000001 0.1671718000000000 0.2088402700000000 0.6985837100000001 0.0416684700000000 0.8328282000000000 0.6985837100000001 0.1244930700000000 0.4994948700000000 0.8652503800000000 0.3750018000000000 0.8755069300000000 0.8652503800000000 0.5005051300000001 0.6249982000000001 0.8652503800000000 0.5421735999999999 0.7083351400000000 0.9680829600000000 0.1661615400000000 0.4578264000000000 0.9680829600000000 0.2916648600000000 0.8338384599999999 0.9680829600000000vasp-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