# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75d702ab-0069-47f1-a1e3-dde7b365cd91/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 Nb9PO25 / I-4 (82) / materials id 17677](https://mdr.nims.go.jp/datasets/c76b1b9d-6b59-4ee9-a346-ae5ea5933b76) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 100O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 4P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 36Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 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 O P Nb 1.0 15.7627666499999997 -0.0000000200000000 0.0000000000000000 0.0000000200000000 15.7627666499999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8537121900000000 O P Nb 50 2 18Direct 0.8550976600000000 0.6548668500000000 0.4921584600000000 0.1548668500000000 0.6449023400000000 0.0078415400000000 0.8451331500000000 0.3550976600000000 0.0078415400000000 0.1449023400000000 0.3451331500000000 0.4921584600000000 0.9488728500000000 0.4358256100000000 0.5306759999999999 0.9358256100000000 0.5511271500000000 0.9693240000000000 0.0641743900000000 0.4488728500000000 0.9693240000000000 0.0511271500000000 0.5641743900000000 0.5306759999999999 0.7796461000000000 0.4897478500000000 0.4887650400000000 0.9897478500000000 0.7203539000000000 0.0112349600000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.1130216300000000 0.7470907600000001 0.5080910599999999 0.2470907600000000 0.3869783700000000 0.9919089400000000 0.7529092400000000 0.6130216300000000 0.9919089400000000 0.8869783700000000 0.2529092400000000 0.5080910599999999 0.9467068600000000 0.1158722100000000 0.0012283900000000 0.6158722100000000 0.5532931400000001 0.4987716100000000 0.3841277900000000 0.4467068600000000 0.4987716100000000 0.0532931400000000 0.8841277900000000 0.0012283900000000 0.2795558500000000 0.6753782699999999 0.5184334300000000 0.1753782700000000 0.2204441500000000 0.9815665700000000 0.8246217300000001 0.7795558499999999 0.9815665700000000 0.7204441500000001 0.3246217300000000 0.5184334300000000 0.2203539000000000 0.5102521500000000 0.4887650400000000 0.0102521500000000 0.2796461000000000 0.0112349600000000 0.3550976600000000 0.1548668500000000 0.9921584600000000 0.6548668500000000 0.1449023400000000 0.5078415400000000 0.3451331500000000 0.8550976600000000 0.5078415400000000 0.6449023400000000 0.8451331500000000 0.9921584600000000 0.4488728500000000 0.9358256100000000 0.0306760000000000 0.4358256100000000 0.0511271500000000 0.4693240000000000 0.5641743900000000 0.9488728500000000 0.4693240000000000 0.5511271500000000 0.0641743900000000 0.0306760000000000 0.2796461000000000 0.9897478500000000 0.9887650400000000 0.4897478500000000 0.2203539000000000 0.5112349600000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.6130216300000000 0.2470907600000000 0.0080910600000000 0.7470907600000001 0.8869783700000000 0.4919089400000000 0.2529092400000000 0.1130216300000000 0.4919089400000000 0.3869783700000000 0.7529092400000000 0.0080910600000000 0.4467068600000000 0.6158722100000000 0.5012283900000001 0.1158722100000000 0.0532931400000000 0.9987716100000000 0.8841277900000000 0.9467068600000000 0.9987716100000000 0.5532931400000001 0.3841277900000000 0.5012283900000001 0.7795558499999999 0.1753782700000000 0.0184334300000000 0.6753782699999999 0.7204441500000001 0.4815665700000000 0.3246217300000000 0.2795558500000000 0.4815665700000000 0.2204441500000000 0.8246217300000001 0.0184334300000000 0.7203539000000000 0.0102521500000000 0.9887650400000000 0.5102521500000000 0.7796461000000000 0.5112349600000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.8864167500000000 0.6705725499999999 0.0051459600000000 0.1135832500000000 0.3294274500000000 0.0051459600000000 0.1705725500000000 0.6135832500000000 0.4948540400000000 0.1090505700000000 0.7810964800000000 0.0056867200000000 0.2810964800000000 0.3909494300000000 0.4943132800000000 0.7189035200000000 0.6090505700000000 0.4943132800000000 0.8909494300000000 0.2189035200000000 0.0056867200000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.8294274500000001 0.3864167500000000 0.4948540400000000 0.3864167500000000 0.1705725500000000 0.5051459600000000 0.6135832500000000 0.8294274500000001 0.5051459600000000 0.6705725499999999 0.1135832500000000 0.9948540400000000 0.6090505700000000 0.2810964800000000 0.5056867199999999 0.7810964800000000 0.8909494300000000 0.9943132800000000 0.2189035200000000 0.1090505700000000 0.9943132800000000 0.3909494300000000 0.7189035200000000 0.5056867199999999 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3294274500000000 0.8864167500000000 0.9948540400000000vasp-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 1 1 5 0.000 0.000 0.000