# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df5e3dba-2dd3-4d48-9230-657791d1252b/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 Na7Au5S6 / Pbcn (60) / materials id 28856](https://mdr.nims.go.jp/datasets/49ed5be1-3c2a-4dcb-a888-ffde4165a8ee) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 56Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 40Au 196.96600000 11.00000000 PAW_PBE Au 04Oct2007 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 337.429300 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 Na S Au 1.0 10.4119305200000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.0045049099999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.2796924599999997 Na S Au 28 24 20Direct 0.5000000000000000 0.9954941800000000 0.2500000000000000 0.0000000000000000 0.5045058200000000 0.7500000000000000 0.5000000000000000 0.0045058200000000 0.7500000000000000 0.0000000000000000 0.4954941800000000 0.2500000000000000 0.2414691700000000 0.4944312800000000 0.5919954500000000 0.7585308300000000 0.4944312800000000 0.9080045500000000 0.7414691700000000 0.0055687200000000 0.4080045500000000 0.2585308300000000 0.0055687200000000 0.0919954500000000 0.7585308300000000 0.5055687200000001 0.4080045500000000 0.2414691700000000 0.5055687200000001 0.0919954500000000 0.2585308300000000 0.9944312800000000 0.5919954500000000 0.7414691700000000 0.9944312800000000 0.9080045500000000 0.1211309500000000 0.6636351800000000 0.3801634800000000 0.8788690500000000 0.6636351800000000 0.1198365200000000 0.6211309500000000 0.8363648200000000 0.6198365200000000 0.3788690500000000 0.8363648200000000 0.8801634800000000 0.8788690500000000 0.3363648200000000 0.6198365200000000 0.1211309500000000 0.3363648200000000 0.8801634800000000 0.3788690500000000 0.1636351800000000 0.3801634800000000 0.6211309500000000 0.1636351800000000 0.1198365200000000 0.8917484400000000 0.8751322300000000 0.5432265199999999 0.1082515600000000 0.8751322300000000 0.9567734800000000 0.3917484400000000 0.6248677700000000 0.4567734800000000 0.6082515600000000 0.6248677700000000 0.0432265200000000 0.1082515600000000 0.1248677700000000 0.4567734800000000 0.8917484400000000 0.1248677700000000 0.0432265200000000 0.6082515600000000 0.3751322300000000 0.5432265199999999 0.3917484400000000 0.3751322300000000 0.9567734800000000 0.3564471700000000 0.2497346800000000 0.5025011300000000 0.6208647300000000 0.7397040900000000 0.8320224000000001 0.3791352700000000 0.7397040900000000 0.6679775999999999 0.1208647300000000 0.7602959100000000 0.1679776000000000 0.8791352700000000 0.7602959100000000 0.3320224000000000 0.3791352700000000 0.2602959100000000 0.1679776000000000 0.6208647300000000 0.2602959100000000 0.3320224000000000 0.8791352700000000 0.2397040900000000 0.8320224000000001 0.1208647300000000 0.2397040900000000 0.6679775999999999 0.8651510700000000 0.2908097400000000 0.1609901300000000 0.1348489300000000 0.2908097400000000 0.3390098700000000 0.3651510700000000 0.2091902600000000 0.8390098699999999 0.6348489300000000 0.2091902600000000 0.6609901300000001 0.1348489300000000 0.7091902600000000 0.8390098699999999 0.8651510700000000 0.7091902600000000 0.6609901300000001 0.6348489300000000 0.7908097400000000 0.1609901300000000 0.3651510700000000 0.7908097400000000 0.3390098700000000 0.6435528300000000 0.2497346800000000 0.9974988700000000 0.1435528300000000 0.2502653200000000 0.0025011300000000 0.8564471700000000 0.2502653200000000 0.4974988700000000 0.1435528300000000 0.7497346800000000 0.5025011300000000 0.8564471700000000 0.7497346800000000 0.9974988700000000 0.3564471700000000 0.7502653200000000 0.0025011300000000 0.6435528300000000 0.7502653200000000 0.4974988700000000 0.7598441499999999 0.7768522000000000 0.2458777700000000 0.2401558500000000 0.7768522000000000 0.2541222300000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.2598441500000000 0.7231478000000000 0.7541222300000000 0.7401558500000001 0.7231478000000000 0.7458777700000000 0.2401558500000000 0.2231478000000000 0.7541222300000000 0.7598441499999999 0.2231478000000000 0.7458777700000000 0.7401558500000001 0.2768522000000000 0.2458777700000000 0.2598441500000000 0.2768522000000000 0.2541222300000000 0.9954102300000000 0.0296429200000000 0.1719307600000000 0.0045897700000000 0.0296429200000000 0.3280692400000000 0.4954102300000000 0.4703570800000000 0.8280692400000000 0.5045897699999999 0.4703570800000000 0.6719307600000000 0.0045897700000000 0.9703570800000000 0.8280692400000000 0.9954102300000000 0.9703570800000000 0.6719307600000000 0.5045897699999999 0.5296429200000000 0.1719307600000000 0.4954102300000000 0.5296429200000000 0.3280692400000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 337.429300 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