# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e35dd234-fe23-43e1-9b8c-c22412bbd7a3/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 Sr2Hf7O16 / R-3 (148) / materials id 757149](https://mdr.nims.go.jp/datasets/edc3d731-77cd-4b52-a325-ae2f8eb799e1) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 21Hf 178.49000000 10.00000000 PAW_PBE Hf_pv 06Sep2000 48O 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 Sr Hf O 1.0 6.3326746900000002 0.0000000000000000 0.0000000000000000 -3.1663373400000001 5.4842571500000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.4986303999999997 Sr Hf O 6 21 48Direct 0.0000000000000000 0.0000000000000000 0.3336565700000000 0.0000000000000000 0.0000000000000000 0.6663434300000000 0.6666666700000000 0.3333333300000000 0.6669899100000001 0.6666666700000000 0.3333333300000000 0.9996767600000001 0.3333333300000000 0.6666666700000000 0.0003232400000000 0.3333333300000000 0.6666666700000000 0.3330100900000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.3354644900000000 0.2974293700000000 0.5512757500000001 0.0380351300000000 0.3354644900000000 0.4487242500000000 0.2974293700000000 0.9619648700000000 0.4487242500000000 0.7025706300000000 0.0380351300000000 0.5512757500000001 0.9619648700000000 0.6645355100000000 0.5512757500000001 0.6645355100000000 0.7025706300000000 0.4487242500000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.0021311600000000 0.6307627099999999 0.8846090800000000 0.7047018000000000 0.6687978299999999 0.7820575800000000 0.9640960400000000 0.2952982000000000 0.7820575800000000 0.3692372900000000 0.3713684600000000 0.8846090800000000 0.6286315400000000 0.9978688400000000 0.8846090800000000 0.3312021700000000 0.0359039600000000 0.7820575800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.6687978299999999 0.9640960400000000 0.2179424200000000 0.3713684600000000 0.0021311600000000 0.1153909200000000 0.6307627099999999 0.6286315400000000 0.1153909200000000 0.0359039600000000 0.7047018000000000 0.2179424200000000 0.2952982000000000 0.3312021700000000 0.2179424200000000 0.9978688400000000 0.3692372900000000 0.1153909200000000 0.6666666700000000 0.3333333300000000 0.5696685200000000 0.3383983700000000 0.3933433100000000 0.6240491900000000 0.3794675100000000 0.3210187800000000 0.4699284700000000 0.0584487300000000 0.3794675100000000 0.5300715300000001 0.9450550599999999 0.3383983700000000 0.3759508100000000 0.3933433100000000 0.0549449400000000 0.3759508100000000 0.3210187800000000 0.9415512700000001 0.5300715300000001 0.0000000000000000 0.0000000000000000 0.5705315700000000 0.0000000000000000 0.0000000000000000 0.4294684300000000 0.6789812200000001 0.0584487300000000 0.4699284700000000 0.6066566900000000 0.9450550599999999 0.6240491900000000 0.0549449400000000 0.6616016300000001 0.6240491900000000 0.9415512700000001 0.6205324900000000 0.4699284700000000 0.6205324900000000 0.6789812200000001 0.5300715300000001 0.6616016300000001 0.6066566900000000 0.3759508100000000 0.3333333300000000 0.6666666700000000 0.4303314800000000 0.3333333300000000 0.6666666700000000 0.9030018600000000 0.0050650300000000 0.7266766400000000 0.9573825200000000 0.0461341700000000 0.6543521100000000 0.8032618100000000 0.7251153900000000 0.7128008400000000 0.8634048599999999 0.6117217200000000 0.6717317000000000 0.7092841400000001 0.0600099800000000 0.3882782800000000 0.7092841400000001 0.9876854500000000 0.2748846100000000 0.8634048599999999 0.6666666700000000 0.3333333300000000 0.9038649100000000 0.6666666700000000 0.3333333300000000 0.7628017600000000 0.3456478900000000 0.3917820600000000 0.8032618100000000 0.2733233600000000 0.2783883900000000 0.9573825200000000 0.7216116100000001 0.9949349700000000 0.9573825200000000 0.6082179400000001 0.9538658300000000 0.8032618100000000 0.2871991600000000 0.0123145500000000 0.8634048599999999 0.3282683000000000 0.9399900200000000 0.7092841400000001 0.0000000000000000 0.0000000000000000 0.7636648100000000 0.0000000000000000 0.0000000000000000 0.2363351900000000 0.6717317000000000 0.0600099800000000 0.2907158600000000 0.7128008400000000 0.9876854500000000 0.1365951400000000 0.3917820600000000 0.0461341700000000 0.1967381900000000 0.2783883900000000 0.0050650300000000 0.0426174800000000 0.7266766400000000 0.7216116100000001 0.0426174800000000 0.6543521100000000 0.6082179400000001 0.1967381900000000 0.3333333300000000 0.6666666700000000 0.2371982400000000 0.3333333300000000 0.6666666700000000 0.0961350900000000 0.0123145500000000 0.7251153900000000 0.1365951400000000 0.9399900200000000 0.6117217200000000 0.2907158600000000 0.3882782800000000 0.3282683000000000 0.2907158600000000 0.2748846100000000 0.2871991600000000 0.1365951400000000 0.9538658300000000 0.3456478900000000 0.1967381900000000 0.9949349700000000 0.2733233600000000 0.0426174800000000 0.6666666700000000 0.3333333300000000 0.0969981400000000vasp-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