# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/943d8114-c5c0-4a11-b50b-a8d08a55d37d/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 NaHf2(PO4)3 / R-3c (167) / materials id 40161](https://mdr.nims.go.jp/datasets/17daf3b0-84bb-495d-9b05-343de91e6376)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Hf 178.49000000 10.00000000 PAW_PBE Hf_pv 06Sep2000 6Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 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 Hf Na O P 1.0 8.8037298199999992 0.0000000000000000 0.0000000000000000 -4.4018649099999996 7.6242536699999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.5729505599999989 Hf Na O P 12 6 72 18Direct 0.0000000000000000 0.0000000000000000 0.1446070900000000 0.3333333300000000 0.6666666700000000 0.0220595800000000 0.3333333300000000 0.6666666700000000 0.3112737600000000 0.6666666700000000 0.3333333300000000 0.1887262400000000 0.6666666700000000 0.3333333300000000 0.4779404200000000 0.0000000000000000 0.0000000000000000 0.3553929100000000 0.0000000000000000 0.0000000000000000 0.6446070900000000 0.3333333300000000 0.6666666700000000 0.5220595800000001 0.3333333300000000 0.6666666700000000 0.8112737600000000 0.6666666700000000 0.3333333300000000 0.6887262400000000 0.6666666700000000 0.3333333300000000 0.9779404200000000 0.0000000000000000 0.0000000000000000 0.8553929100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 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0.1688247100000000 0.1926197600000000 0.4135162000000000 0.4978419500000000 0.1407135800000000 0.9198171300000000 0.6428716300000000 0.5021580500000000 0.9198171300000000 0.8592864200000000 0.3571283700000000 0.9198171300000000 0.8017640400000000 0.9854232600000000 0.6943062400000000 0.0145767400000000 0.8163407900000000 0.6943062400000000 0.1836592100000000 0.1982359600000000 0.6943062400000000 0.8163407900000000 0.0145767400000000 0.8056937600000000 0.9854232600000000 0.8017640400000000 0.8056937600000000 0.1982359600000000 0.1836592100000000 0.8056937600000000 0.8073802400000000 0.8311752900000000 0.9135162000000000 0.0237950300000000 0.1926197600000000 0.9135162000000000 0.1688247100000000 0.9762049699999999 0.9135162000000000 0.1645086200000000 0.6904617000000000 0.7531504600000000 0.3095383000000000 0.4740469100000000 0.7531504600000000 0.5259530900000000 0.8354913800000000 0.7531504600000000 0.1350973800000000 0.4830074600000000 0.8609729100000000 0.3479100700000000 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0.5833333300000000 0.6666666700000000 0.6238100300000000 0.5833333300000000 0.9571433700000000 0.3333333300000000 0.5833333300000000 0.7095233000000001 0.0000000000000000 0.7500000000000000 0.0000000000000000 0.7095233000000001 0.7500000000000000 0.2904767000000000 0.2904767000000000 0.7500000000000000 0.0428566300000000 0.3761899700000000 0.9166666700000000 0.3333333300000000 0.9571433700000000 0.9166666700000000 0.6238100300000000 0.6666666700000000 0.9166666700000000vasp-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