# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/519ed5b5-0f07-4d79-a2bc-f274669ccbd2/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 Ti6Tl5AgSe27 / P31c (159) / materials id 570021](https://mdr.nims.go.jp/datasets/64a0a764-7058-4a75-83fa-47f9155ae2ed) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 10Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 2Ag 107.86800000 17.00000000 PAW_PBE Ag_pv 09Dec2005 54Se 78.96000000 6.00000000 PAW_PBE Se 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 Tl Ag Se 1.0 12.8962341200000008 0.0000000000000000 0.0000000000000000 -6.4481170499999996 11.1684663600000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.6378988799999998 Ti Tl Ag Se 12 10 2 54Direct 0.6470029800000000 0.6651460700000000 0.1034853000000000 0.0169864200000000 0.3423637400000000 0.3641888900000000 0.3348539300000000 0.9818569100000000 0.1034853000000000 0.3253773100000000 0.9830135800000001 0.3641888900000000 0.3423637400000000 0.0169864200000000 0.8641888900000000 0.0181430900000000 0.3529970200000000 0.1034853000000000 0.6651460700000000 0.6470029800000000 0.6034853000000000 0.6746226900000001 0.6576362600000000 0.8641888900000000 0.6576362600000000 0.6746226900000001 0.3641888900000000 0.9830135800000001 0.3253773100000000 0.8641888900000000 0.9818569100000000 0.3348539300000000 0.6034853000000000 0.3529970200000000 0.0181430900000000 0.6034853000000000 0.3333333300000000 0.6666666700000000 0.4343628300000000 0.3141012300000000 0.3720684100000000 0.2277040100000000 0.6666666700000000 0.3333333300000000 0.5621081600000000 0.9420328099999999 0.6279315900000000 0.7277040100000001 0.3333333300000000 0.6666666700000000 0.0621081600000000 0.6279315900000000 0.9420328099999999 0.2277040100000000 0.6858987700000000 0.0579671900000000 0.7277040100000001 0.6666666700000000 0.3333333300000000 0.9343628300000000 0.3720684100000000 0.3141012300000000 0.7277040100000001 0.0579671900000000 0.6858987700000000 0.2277040100000000 0.0000000000000000 0.0000000000000000 0.9822368400000000 0.0000000000000000 0.0000000000000000 0.4822368400000000 0.4261878100000000 0.8699470800000000 0.6072523900000000 0.6856360200000000 0.7993585400000001 0.7328880099999999 0.2114127400000000 0.1094251900000000 0.8769407600000000 0.6515141700000000 0.8140295900000000 0.9837675900000000 0.2006414600000000 0.8862774800000000 0.7328880099999999 0.8980124400000000 0.7885872600000000 0.8769407600000000 0.8905748099999999 0.1019875600000000 0.8769407600000000 0.7993585400000001 0.6856360200000000 0.2328880100000000 0.1691776500000000 0.3698444800000000 0.4919089400000000 0.4897990000000000 0.1496209000000000 0.7375757700000001 0.3086456100000000 0.8071888899999999 0.8221804400000000 0.8140295900000000 0.6515141700000000 0.4837675900000000 0.8374845800000000 0.1859704100000000 0.4837675900000000 0.8503791000000001 0.3401781000000000 0.7375757700000001 0.8862164700000000 0.8065514900000000 0.6111311800000000 0.3484858300000000 0.1625154200000000 0.4837675900000000 0.1934485100000000 0.0796649800000000 0.6111311800000000 0.8308223500000000 0.2006668400000000 0.9919089400000000 0.6913543900000000 0.4985432600000000 0.3221804400000000 0.8699470800000000 0.4261878100000000 0.1072523900000000 0.5134768300000000 0.4961670200000000 0.4787340900000000 0.7885872600000000 0.8980124400000000 0.3769407600000000 0.1137225200000000 0.3143639800000000 0.7328880099999999 0.5738121899999999 0.4437592800000000 0.1072523900000000 0.1094251900000000 0.2114127400000000 0.3769407600000000 0.5014567400000001 0.1928111100000000 0.3221804400000000 0.8862774800000000 0.2006414600000000 0.2328880100000000 0.1859704100000000 0.8374845800000000 0.9837675900000000 0.1137835300000000 0.9203350200000000 0.1111311800000000 0.1496209000000000 0.4897990000000000 0.2375757700000000 0.8071888899999999 0.3086456100000000 0.3221804400000000 0.0796649800000000 0.1934485100000000 0.1111311800000000 0.1019875600000000 0.8905748099999999 0.3769407600000000 0.7993331600000000 0.6301555200000000 0.9919089400000000 0.4985432600000000 0.6913543900000000 0.8221804400000000 0.4437592800000000 0.5738121899999999 0.6072523900000000 0.3401781000000000 0.8503791000000001 0.2375757700000000 0.9826902000000000 0.4865231700000000 0.4787340900000000 0.4961670200000000 0.5134768300000000 0.9787340900000000 0.3143639800000000 0.1137225200000000 0.2328880100000000 0.5562407200000000 0.1300529200000000 0.1072523900000000 0.3698444800000000 0.1691776500000000 0.9919089400000000 0.4865231700000000 0.9826902000000000 0.9787340900000000 0.1300529200000000 0.5562407200000000 0.6072523900000000 0.0173098000000000 0.5038329800000000 0.9787340900000000 0.6301555200000000 0.7993331600000000 0.4919089400000000 0.1928111100000000 0.5014567400000001 0.8221804400000000 0.2006668400000000 0.8308223500000000 0.4919089400000000 0.8065514900000000 0.8862164700000000 0.1111311800000000 0.5102010000000000 0.6598219000000001 0.2375757700000000 0.6598219000000001 0.5102010000000000 0.7375757700000001 0.5038329800000000 0.0173098000000000 0.4787340900000000 0.1625154200000000 0.3484858300000000 0.9837675900000000 0.9203350200000000 0.1137835300000000 0.6111311800000000vasp-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 2 1 0.000 0.000 0.000