# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/471621d4-bebf-4459-8d12-d63b6966dafb/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 Li15Ti11Nb5O42 / P3 (143) / materials id 767393](https://mdr.nims.go.jp/datasets/b96af451-9071-4efb-8374-3c099b81ac67) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 5 5 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 15Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 11Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 5Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 42O 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 = 648.744200 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 Li Ti Nb O 1.0 5.0797733799999998 -0.0000000100000000 0.0000000000000000 -2.5398866800000000 4.3992127900000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 32.6866496999999967 Li Ti Nb O 15 11 5 42Direct 0.6666666700000000 0.3333333300000000 0.8024277000000000 0.0000000000000000 0.0000000000000000 0.9436869600000000 0.0000000000000000 0.0000000000000000 0.7355791100000000 0.0000000000000000 0.0000000000000000 0.5554815500000000 0.0000000000000000 0.0000000000000000 0.4463815800000000 0.0000000000000000 0.0000000000000000 0.2808843700000000 0.0000000000000000 0.0000000000000000 0.2191530600000000 0.0000000000000000 0.0000000000000000 0.0530261500000000 0.6666666700000000 0.3333333300000000 0.1300377000000000 0.6666666700000000 0.3333333300000000 0.6257550599999999 0.6666666700000000 0.3333333300000000 0.3063388400000000 0.3333333300000000 0.6666666700000000 0.6927054000000000 0.3333333300000000 0.6666666700000000 0.1932675800000000 0.3333333300000000 0.6666666700000000 0.3700673000000000 0.3333333300000000 0.6666666700000000 0.8759115900000000 0.6666666700000000 0.3333333300000000 0.9196755599999999 0.6666666700000000 0.3333333300000000 0.0098432900000000 0.6666666700000000 0.3333333300000000 0.5110657300000000 0.6666666700000000 0.3333333300000000 0.4208820200000000 0.6666666700000000 0.3333333300000000 0.7142689799999999 0.6666666700000000 0.3333333300000000 0.2173437700000000 0.3333333300000000 0.6666666700000000 0.2824022800000000 0.3333333300000000 0.6666666700000000 0.4902712500000000 0.3333333300000000 0.6666666700000000 0.5802114800000000 0.3333333300000000 0.6666666700000000 0.9891488300000000 0.3333333300000000 0.6666666700000000 0.0790553000000000 0.0000000000000000 0.0000000000000000 0.8542999700000000 0.0000000000000000 0.0000000000000000 0.6452830199999999 0.0000000000000000 0.0000000000000000 0.3570975400000000 0.0000000000000000 0.0000000000000000 0.1427484300000000 0.3333333300000000 0.6666666700000000 0.7832229300000000 0.3780589900000000 0.3723475600000000 0.7496050000000001 0.3264282900000000 0.2927618500000000 0.8935034400000000 0.3363875300000000 0.2834457100000000 0.1793111400000000 0.3874853100000000 0.3638040600000000 0.4665866600000000 0.6402167599999999 0.6401890299999999 0.2501971800000000 0.3298959900000000 0.0305974700000000 0.3945478300000000 0.3381765800000000 0.0450378700000000 0.6795670800000000 0.6353598100000000 0.6121133599999999 0.9652709300000000 0.7007014800000000 0.6701040100000000 0.3945478300000000 0.7068612900000000 0.6618234199999999 0.6795670800000000 0.3878866400000000 0.0232464400000000 0.9652709300000000 0.6361959400000000 0.0236812500000000 0.4665866600000000 0.9470581900000000 0.6636124700000000 0.1793111400000000 0.9663335600000000 0.6735717100000000 0.8935034400000000 0.9763187500000000 0.6125146900000000 0.4665866600000000 0.7165542899999999 0.0529418100000000 0.1793111400000000 0.7072381500000000 0.0336664400000000 0.8935034400000000 0.9942885600000000 0.6219410100000000 0.7496050000000001 0.0333514300000000 0.7045341100000000 0.6071528300000000 0.0525748200000000 0.7161991200000000 0.3210647600000000 0.0234388100000000 0.6354687100000000 0.0340221600000000 0.9767535600000000 0.3646401900000000 0.9652709300000000 0.9549621300000000 0.2931387100000000 0.6795670800000000 0.9694025300000000 0.2992985200000000 0.3945478300000000 0.9999722599999999 0.3597832400000000 0.2501971800000000 0.2997014500000000 0.9691684000000000 0.1059659700000000 0.3045491600000000 0.9632459600000000 0.8220064900000000 0.0232185300000000 0.3879888700000000 0.5352946800000000 0.0308316000000000 0.3305330500000000 0.1059659700000000 0.3598109700000000 0.0000277400000000 0.2501971800000000 0.0367540400000000 0.3413031900000000 0.8220064900000000 0.3647703500000000 0.9767814700000000 0.5352946800000000 0.6120298800000000 0.9765611900000000 0.0340221600000000 0.2838008800000000 0.3363757000000000 0.3210647600000000 0.6276524400000000 0.0057114400000000 0.7496050000000001 0.2954658900000000 0.3288173100000000 0.6071528300000000 0.3645312900000000 0.3879701200000000 0.0340221600000000 0.6636242999999999 0.9474251800000000 0.3210647600000000 0.6711826900000000 0.9666485700000000 0.6071528300000000 0.6120111300000000 0.6352296500000000 0.5352946800000000 0.6586968100000000 0.6954508400000000 0.8220064900000000 0.6694669500000000 0.7002985500000001 0.1059659700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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