# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b0e5d8e-3944-4602-ae88-934c453041ab/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 Ga2Pb2S5 / Pbca (61) / materials id 557672](https://mdr.nims.go.jp/datasets/4583f4ad-0611-425b-842a-5a642c3360de) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 32Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 80S 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 = 367.498300 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 Ga Pb S 1.0 11.0276681799999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3248730200000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8774909900000001 Ga Pb S 16 16 40Direct 0.2668166600000000 0.5276463300000001 0.0389442000000000 0.4360722100000000 0.0459378500000000 0.3008742300000000 0.2668166600000000 0.9723536699999999 0.5389442000000000 0.5639277899999999 0.5459378499999998 0.1991257700000000 0.9360722100000000 0.0459378500000000 0.1991257700000000 0.5639277899999999 0.9540621500000001 0.6991257700000000 0.2331833400000000 0.0276463300000000 0.0389442000000000 0.0639277900000000 0.9540621500000001 0.8008742300000000 0.9360722100000000 0.4540621500000000 0.6991257700000000 0.7668166600000000 0.9723536699999999 0.9610558000000000 0.4360722100000000 0.4540621500000000 0.8008742300000000 0.7331833400000001 0.0276463300000000 0.4610558000000000 0.2331833400000000 0.4723536700000000 0.5389442000000000 0.0639277900000000 0.5459378499999998 0.3008742300000000 0.7331833400000001 0.4723536700000000 0.9610558000000000 0.7668166600000000 0.5276463300000001 0.4610558000000000 0.2380402100000000 0.8102781900000000 0.2549260400000000 0.4929374400000000 0.7028223300000001 0.4779841100000000 0.0070625600000000 0.2028223300000000 0.4779841100000000 0.2619597900000000 0.3102781900000000 0.2549260400000000 0.5070625600000001 0.2971776700000000 0.5220158900000000 0.7380402100000000 0.6897218100000000 0.7450739600000000 0.7619597900000000 0.3102781900000000 0.2450739600000000 0.9929374399999999 0.7028223300000001 0.0220158900000000 0.4929374400000000 0.7971776699999999 0.9779841100000000 0.2619597900000000 0.1897218100000000 0.7549260400000000 0.0070625600000000 0.2971776700000000 0.9779841100000000 0.7619597900000000 0.1897218100000000 0.7450739600000000 0.5070625600000001 0.2028223300000000 0.0220158900000000 0.9929374399999999 0.7971776699999999 0.5220158900000000 0.7380402100000000 0.8102781900000000 0.2450739600000000 0.2380402100000000 0.6897218100000000 0.7549260400000000 0.7396750200000000 0.4644639400000000 0.6394243500000000 0.2396750200000000 0.4644639400000000 0.8605756500000000 0.0061977200000000 0.7191386300000000 0.2901084600000000 0.5882472800000000 0.0261712400000000 0.8775715500000000 0.0725082600000000 0.5674840000000000 0.6118376200000000 0.4274917400000000 0.0674840000000000 0.6118376200000000 0.2603249800000000 0.5355360600000000 0.3605756500000000 0.9938022800000000 0.2191386300000000 0.2098915400000000 0.2396750200000000 0.0355360600000000 0.3605756500000000 0.9938022800000000 0.2808613700000000 0.7098915400000000 0.7555309400000000 0.7910831400000000 0.9749758900000000 0.7444690600000000 0.2910831400000000 0.9749758900000000 0.5725082600000000 0.9325160000000000 0.3881623800000000 0.0882472800000000 0.0261712400000000 0.6224284500000000 0.2555309400000000 0.7089168600000000 0.0250241100000000 0.7603249800000000 0.5355360600000000 0.1394243500000000 0.9117527200000000 0.9738287600000000 0.3775715500000000 0.2444690600000000 0.2910831400000000 0.5250241099999999 0.5061977200000001 0.7808613700000000 0.7098915400000000 0.7396750200000000 0.0355360600000000 0.1394243500000000 0.4117527200000000 0.9738287600000000 0.1224284500000000 0.2555309400000000 0.7910831400000000 0.5250241099999999 0.2444690600000000 0.2089168600000000 0.0250241100000000 0.5725082600000000 0.5674840000000000 0.8881623800000000 0.9274917400000000 0.4325160000000000 0.3881623800000000 0.9117527200000000 0.5261712400000000 0.8775715500000000 0.9274917400000000 0.0674840000000000 0.8881623800000000 0.0725082600000000 0.9325160000000000 0.1118376200000000 0.2603249800000000 0.9644639400000000 0.8605756500000000 0.4274917400000000 0.4325160000000000 0.1118376200000000 0.7444690600000000 0.2089168600000000 0.4749758900000000 0.4117527200000000 0.5261712400000000 0.6224284500000000 0.7603249800000000 0.9644639400000000 0.6394243500000000 0.5061977200000001 0.7191386300000000 0.2098915400000000 0.0061977200000000 0.7808613700000000 0.7901084600000000 0.0882472800000000 0.4738287600000000 0.1224284500000000 0.4938022800000000 0.2808613700000000 0.7901084600000000 0.5882472800000000 0.4738287600000000 0.3775715500000000 0.4938022800000000 0.2191386300000000 0.2901084600000000 0.7555309400000000 0.7089168600000000 0.4749758900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 367.498300 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