# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a68fde6a-fe13-42aa-a4ec-bb159c3c7335/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 Li7Ti12NbO30 / R3 (146) / materials id 767146](https://mdr.nims.go.jp/datasets/a3b0c708-f500-4b2e-8c28-2fe344bb6c53)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 5 5 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 21Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 36Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 3Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 90O 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 5.0811353400000003 0.0000000000000000 0.0000000000000000 -2.5405676700000002 4.4003922900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 69.7925776200000030 Li Ti Nb O 21 36 3 90Direct 0.3333333300000000 0.6666666700000000 0.6914497399999999 0.3333333300000000 0.6666666700000000 0.9108501500000000 0.6666666700000000 0.3333333300000000 0.9414673800000000 0.6666666700000000 0.3333333300000000 0.7256612099999999 0.6666666700000000 0.3333333300000000 0.8591014600000000 0.0000000000000000 0.0000000000000000 0.9741077299999999 0.0000000000000000 0.0000000000000000 0.8897825800000000 0.0000000000000000 0.0000000000000000 0.0247830700000000 0.0000000000000000 0.0000000000000000 0.2441834900000000 0.3333333300000000 0.6666666700000000 0.2748007100000000 0.3333333300000000 0.6666666700000000 0.0589945400000000 0.3333333300000000 0.6666666700000000 0.1924347900000000 0.6666666700000000 0.3333333300000000 0.3074410600000000 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0.6556195300000001 0.4179058200000000 0.2869439500000000 0.3271766200000000 0.5833960899999999 0.3300326700000000 0.3375033700000000 0.4494927100000000 0.9785368700000000 0.6114320000000000 0.5163542700000000 0.9919343500000000 0.6273700799999999 0.3833456200000000 0.0074706900000000 0.6699673300000000 0.4494927100000000 0.0402326800000000 0.7130560500000001 0.5833960899999999 0.3726299200000000 0.3645642600000000 0.3833456200000000 0.3885680000000000 0.3671048800000000 0.5163542700000000 0.3313452900000000 0.0437255500000000 0.5505613400000000 0.3443804700000000 0.0917600400000000 0.4179058200000000 0.3003169100000000 0.9437149900000000 0.3499554500000000 0.3914478700000000 0.9766300400000000 0.4833484900000000 0.0562850100000000 0.3566019200000000 0.3499554500000000 0.3666839800000000 0.9948267400000000 0.6173153499999999 0.6433980800000000 0.6996830900000000 0.3499554500000000vasp-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