# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0a5a202-ceb5-46c3-93d4-5bcb4d1c7b2e/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 Ti2Ag2P2S11 / Pnma (62) / materials id 623058](https://mdr.nims.go.jp/datasets/f7fd33a9-64e6-4bc3-8dd6-7f813d7941df) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16Ag 107.86800000 17.00000000 PAW_PBE Ag_pv 09Dec2005 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 88S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 387.224500 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 Ti Ag P S 1.0 8.3685704100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7829941099999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.7768791800000017 Ti Ag P S 8 8 8 44Direct 0.2558064700000000 0.9957647100000000 0.4221297200000000 0.7558064700000000 0.5042352900000000 0.0778702800000000 0.2441935300000000 0.0042352900000000 0.9221297200000000 0.7441935300000000 0.4957647100000000 0.5778702800000000 0.7441935300000000 0.0042352900000000 0.5778702800000000 0.2558064700000000 0.5042352900000000 0.4221297200000000 0.2441935300000000 0.4957647100000000 0.9221297200000000 0.7558064700000000 0.9957647100000000 0.0778702800000000 0.4002391000000000 0.2500000000000000 0.6931234200000000 0.0997609000000000 0.7500000000000000 0.1931234200000000 0.8934315800000000 0.2500000000000000 0.3076358900000000 0.6065684200000000 0.7500000000000000 0.8076358900000000 0.1065684200000000 0.7500000000000000 0.6923641100000000 0.9002391000000000 0.2500000000000000 0.8068765800000000 0.5997608999999999 0.7500000000000000 0.3068765800000000 0.3934315800000000 0.2500000000000000 0.1923641100000000 0.5011252700000000 0.2500000000000000 0.3465337700000000 0.9988747300000000 0.7500000000000000 0.8465337700000000 0.9950012600000000 0.7500000000000000 0.3487039900000000 0.4988747300000000 0.7500000000000000 0.6534662300000000 0.0011252700000000 0.2500000000000000 0.1534662300000000 0.4950012600000000 0.7500000000000000 0.1512960100000000 0.0049987400000000 0.2500000000000000 0.6512960100000000 0.5049987400000000 0.2500000000000000 0.8487039900000000 0.9580326500000000 0.5008204700000001 0.8935200000000000 0.6097580100000000 0.2500000000000000 0.2710561200000000 0.0433682400000000 0.5065341999999999 0.6073562500000000 0.2426893800000000 0.7500000000000000 0.3429596700000000 0.7426893800000001 0.7500000000000000 0.1570403300000000 0.4580326500000000 0.9991795300000000 0.6064800000000000 0.5433682399999999 0.5065341999999999 0.8926437500000000 0.7535614400000000 0.2500000000000000 0.1545808900000000 0.7409370200000001 0.2500000000000000 0.0136779300000000 0.8902419900000000 0.7500000000000000 0.7710561200000000 0.9566317600000001 0.0065342000000000 0.3926437500000000 0.2573106200000000 0.2500000000000000 0.8429596699999999 0.5419673500000000 0.0008204700000000 0.3935200000000000 0.3848848400000000 0.7500000000000000 0.2271031000000000 0.8815016900000000 0.7500000000000000 0.0167731800000000 0.1097580100000000 0.2500000000000000 0.2289438800000000 0.2409370200000000 0.2500000000000000 0.4863220700000000 0.7464385600000000 0.7500000000000000 0.6545808900000001 0.1184983100000000 0.2500000000000000 0.9832268199999999 0.0433682400000000 0.9934658000000000 0.6073562500000000 0.0419673500000000 0.0008204700000000 0.1064800000000000 0.4566317600000000 0.0065342000000000 0.1073562500000000 0.7573106199999999 0.2500000000000000 0.6570403300000001 0.6151151600000000 0.2500000000000000 0.7728969000000000 0.4566317600000000 0.4934658000000000 0.1073562500000000 0.9566317600000001 0.4934658000000000 0.3926437500000000 0.4580326500000000 0.5008204700000001 0.6064800000000000 0.1151151600000000 0.2500000000000000 0.7271031000000000 0.2464385600000000 0.7500000000000000 0.8454191100000000 0.5419673500000000 0.4991795300000000 0.3935200000000000 0.1376160100000000 0.7500000000000000 0.4843135400000000 0.6184983100000000 0.2500000000000000 0.5167731800000002 0.9580326500000000 0.9991795300000000 0.8935200000000000 0.7590629799999999 0.7500000000000000 0.5136779299999998 0.5433682399999999 0.9934658000000000 0.8926437500000000 0.3815016900000000 0.7500000000000000 0.4832268200000000 0.6376160100000000 0.7500000000000000 0.0156864600000000 0.3623839900000000 0.2500000000000000 0.9843135400000000 0.8848848400000000 0.7500000000000000 0.2728969000000000 0.2535614400000000 0.2500000000000000 0.3454191100000000 0.3902419900000000 0.7500000000000000 0.7289438800000000 0.8623839900000000 0.2500000000000000 0.5156864600000000 0.0419673500000000 0.4991795300000000 0.1064800000000000 0.2590629800000000 0.7500000000000000 0.9863220700000001vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 387.224500 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 3 1 0.000 0.000 0.000