# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a663249-3687-443a-abe5-63e9fe934ace/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 Ca2Hf7O16 / R-3 (148) / materials id 27221](https://mdr.nims.go.jp/datasets/ffb44e6c-ba56-4bd7-9986-2c7c5249b756) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 6Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 21Hf 178.49000000 10.00000000 PAW_PBE Hf_pv 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 O Ca Hf 1.0 6.2839765300000003 0.0000000200000000 0.0000000000000000 -3.1419882700000001 5.4420833100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.1893225500000000 O Ca Hf 48 6 21Direct 0.3204622300000000 0.3786278000000000 0.5305952700000001 0.6213721999999999 0.9418344300000000 0.5305952700000001 0.0581655700000000 0.6795377700000000 0.5305952700000001 0.6795377700000000 0.6213721999999999 0.4694047300000000 0.3786278000000000 0.0581655700000000 0.4694047300000000 0.9418344300000000 0.3204622300000000 0.4694047300000000 0.3857316000000000 0.3406210200000000 0.3737657400000000 0.6593789800000001 0.0451105800000000 0.3737657400000000 0.9548894200000000 0.6142684000000000 0.3737657400000000 0.3333333300000000 0.6666666700000000 0.4283755000000000 0.6666666700000000 0.3333333300000000 0.5716245000000000 0.0000000000000000 0.0000000000000000 0.5737392900000000 0.0000000000000000 0.0000000000000000 0.4262607100000000 0.0451105800000000 0.3857316000000000 0.6262342599999999 0.3406210200000000 0.9548894200000000 0.6262342599999999 0.6142684000000000 0.6593789800000001 0.6262342599999999 0.9871289000000000 0.7119611299999999 0.8639285999999999 0.2880388700000000 0.2751677700000000 0.8639285999999999 0.7248322300000001 0.0128711000000000 0.8639285999999999 0.3462044300000000 0.9547055300000000 0.8027380700000000 0.0452944700000000 0.3914989000000000 0.8027380700000000 0.6085011000000000 0.6537955700000000 0.8027380700000000 0.0523982700000000 0.6739543600000000 0.7070990699999999 0.3260456400000000 0.3784439100000000 0.7070990699999999 0.6215560900000000 0.9476017300000000 0.7070990699999999 0.0000000000000000 0.0000000000000000 0.7617088400000001 0.3333333300000000 0.6666666700000000 0.9049578300000000 0.6666666700000000 0.3333333300000000 0.9070726200000000 0.6666666700000000 0.3333333300000000 0.7595940500000000 0.7117772400000000 0.7190649300000000 0.9595676000000000 0.0072876900000000 0.2882227600000000 0.9595676000000000 0.2809350700000000 0.9927123100000000 0.9595676000000000 0.6537955700000000 0.0452944700000000 0.1972619300000000 0.9547055300000000 0.6085011000000000 0.1972619300000000 0.3914989000000000 0.3462044300000000 0.1972619300000000 0.0128711000000000 0.2880388700000000 0.1360714000000000 0.7119611299999999 0.7248322300000001 0.1360714000000000 0.2751677700000000 0.9871289000000000 0.1360714000000000 0.7190649300000000 0.0072876900000000 0.0404324000000000 0.9927123100000000 0.7117772400000000 0.0404324000000000 0.2882227600000000 0.2809350700000000 0.0404324000000000 0.6666666700000000 0.3333333300000000 0.0950421700000000 0.0000000000000000 0.0000000000000000 0.2382911600000000 0.3333333300000000 0.6666666700000000 0.2404059500000000 0.3333333300000000 0.6666666700000000 0.0929273800000000 0.3784439100000000 0.0523982700000000 0.2929009300000000 0.6739543600000000 0.6215560900000000 0.2929009300000000 0.9476017300000000 0.3260456400000000 0.2929009300000000 0.6666666700000000 0.3333333300000000 0.6666481700000000 0.3333333300000000 0.6666666700000000 0.3333518300000000 0.3333333300000000 0.6666666700000000 0.9999815000000000 0.0000000000000000 0.0000000000000000 0.6666851700000000 0.0000000000000000 0.0000000000000000 0.3333148300000000 0.6666666700000000 0.3333333300000000 0.0000185000000000 0.2948888400000000 0.3348963100000000 0.4475868000000000 0.6651036900000000 0.9599925300000000 0.4475868000000000 0.0400074700000000 0.7051111600000000 0.4475868000000000 0.7051111600000000 0.6651036900000000 0.5524131999999999 0.3348963100000000 0.0400074700000000 0.5524131999999999 0.9599925300000000 0.2948888400000000 0.5524131999999999 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.9615555099999999 0.6682296400000001 0.7809201299999999 0.3317703600000000 0.2933258700000000 0.7809201299999999 0.7066741300000000 0.0384444900000000 0.7809201299999999 0.3717778300000000 0.9984370299999999 0.8857465400000000 0.0015629700000000 0.3733408000000000 0.8857465400000000 0.6266592000000000 0.6282221700000000 0.8857465400000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.6282221700000000 0.0015629700000000 0.1142534600000000 0.9984370299999999 0.6266592000000000 0.1142534600000000 0.3733408000000000 0.3717778300000000 0.1142534600000000 0.0384444900000000 0.3317703600000000 0.2190798700000000 0.6682296400000001 0.7066741300000000 0.2190798700000000 0.2933258700000000 0.9615555099999999 0.2190798700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000vasp-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 4 4 1 0.000 0.000 0.000