# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2af6bb75-7ecd-4be2-8cb4-0a9b82bafae3/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 LiNb7O12 / P2_1/c (14) / materials id 772147](https://mdr.nims.go.jp/datasets/75912aec-6838-4902-a72e-075f170f5d6c)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 28Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 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 = 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 Nb O 1.0 10.7386885599999999 0.0000000000000000 0.0036549200000000 0.0000000000000000 9.4580505899999991 0.0000000000000000 -2.6162855600000001 0.0000000000000000 9.9607326000000000 Li Nb O 4 28 48Direct 0.4135950600000000 0.0647740600000000 0.0309436900000000 0.4135950600000000 0.4352259400000000 0.5309436900000000 0.5864049400000000 0.5647740600000000 0.4690563100000000 0.5864049400000000 0.9352259400000000 0.9690563100000000 0.0002489300000000 0.8912375400000000 0.1591755400000000 0.1422197100000000 0.8674091300000000 0.4613247400000000 0.0002489300000000 0.6087624600000000 0.6591755400000000 0.1504865700000000 0.3679250000000000 0.1183622500000000 0.1422197100000000 0.6325908700000000 0.9613247400000000 0.2795970500000000 0.1192232500000000 0.4070802900000000 0.2855102700000000 0.6228776000000000 0.2463078700000000 0.1504865700000000 0.1320750000000000 0.6183622500000000 0.2795970500000000 0.3807767500000000 0.9070802900000000 0.2855102700000000 0.8771224000000000 0.7463078700000000 0.4216134200000000 0.3804031200000000 0.1880071000000000 0.4135828200000000 0.6314999800000001 0.0374501200000000 0.5864171800000000 0.1314999800000000 0.4625498800000000 0.4216134200000000 0.1195968800000000 0.6880071000000000 0.5783865800000000 0.8804031200000000 0.3119929000000000 0.4135828200000000 0.8685000200000000 0.5374501199999999 0.5864171800000000 0.3685000200000000 0.9625498800000000 0.5783865800000000 0.6195968800000000 0.8119929000000000 0.7144897299999999 0.1228776000000000 0.2536921300000000 0.7204029500000000 0.6192232500000000 0.0929197100000000 0.8495134300000000 0.8679250000000001 0.3816377500000000 0.7144897299999999 0.3771224000000000 0.7536921300000000 0.7204029500000000 0.8807767500000000 0.5929197100000000 0.8577802900000000 0.3674091300000000 0.0386752600000000 0.8495134300000000 0.6320749999999999 0.8816377500000000 0.9997510700000000 0.3912375400000000 0.3408244600000000 0.8577802900000000 0.1325908700000000 0.5386752600000000 0.9997510700000000 0.1087624600000000 0.8408244600000000 0.0029881200000000 0.2617182000000000 0.1771276100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.1407502400000000 0.2501140400000000 0.4468535200000000 0.1374867400000000 0.9952494600000000 0.2853150200000000 0.0029881200000000 0.2382818000000000 0.6771276100000000 0.1410485800000000 0.4932140800000000 0.2887410800000000 0.1338056300000000 0.7472531900000000 0.1272296700000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.1407502400000000 0.2498859600000000 0.9468535200000000 0.2787375700000000 0.7478335800000000 0.4135000700000000 0.1374867400000000 0.5047505400000001 0.7853150200000000 0.1410485800000000 0.0067859200000000 0.7887410800000000 0.1338056300000000 0.7527468100000000 0.6272296700000000 0.2879195500000000 0.2476329600000000 0.2339179200000000 0.2787375700000000 0.7521664200000000 0.9135000700000000 0.4241076600000000 0.4986447200000000 0.3570021600000000 0.4294849100000000 0.9971041600000000 0.3650220400000000 0.2879195500000000 0.2523670400000000 0.7339179200000000 0.4234537500000000 0.7508938100000000 0.2022978100000000 0.4292973500000000 0.2591360900000000 0.0175546600000000 0.4241076600000000 0.0013552800000000 0.8570021600000000 0.4294849100000000 0.5028958400000000 0.8650220399999999 0.5707026500000000 0.7591360900000000 0.4824453400000000 0.4234537500000000 0.7491061900000000 0.7022978100000000 0.5765462500000000 0.2508938100000000 0.2977021900000000 0.4292973500000000 0.2408639100000000 0.5175546600000001 0.5705150900000000 0.4971041600000000 0.1349779600000000 0.5758923400000000 0.9986447200000000 0.1429978400000000 0.5707026500000000 0.7408639100000001 0.9824453399999999 0.5765462500000000 0.2491061900000000 0.7977021900000000 0.7120804500000000 0.7476329600000000 0.2660820800000000 0.5705150900000000 0.0028958400000000 0.6349779600000001 0.5758923400000000 0.5013552800000001 0.6429978400000000 0.7212624300000000 0.2478335800000000 0.0864999300000000 0.7120804500000000 0.7523670400000000 0.7660820800000000 0.8661943700000000 0.2472531900000000 0.3727703300000000 0.8589514200000000 0.9932140800000000 0.2112589200000000 0.8625132600000001 0.4952494600000000 0.2146849800000000 0.7212624300000000 0.2521664200000000 0.5864999300000000 0.8592497600000000 0.7501140400000000 0.0531464800000000 0.8661943700000000 0.2527468100000000 0.8727703300000000 0.8589514200000000 0.5067859200000000 0.7112589200000000 0.9970118800000000 0.7617182000000000 0.3228723900000000 0.8625132600000001 0.0047505400000000 0.7146849800000000 0.8592497600000000 0.7498859600000001 0.5531464800000000 0.9970118800000000 0.7382818000000000 0.8228723900000000vasp-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 2 2 2 0.000 0.000 0.000