# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d80d6a02-e0e6-4d6c-9673-3a1ca80364d9/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 Rb5Ti6AgSe27 / P31c (159) / materials id 16001](https://mdr.nims.go.jp/datasets/585d3bab-cb25-41c5-839e-8857c4e2872f) ## 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 54Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 10Rb 85.46800000 7.00000000 PAW_PBE Rb_pv 06Sep2000 2Ag 107.86800000 17.00000000 PAW_PBE Ag_pv 09Dec2005 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 Se Rb Ag 1.0 13.2740577599999998 0.0000000000000000 0.0000000000000000 -6.6370288999999998 11.4956712400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.7586543399999996 Ti Se Rb Ag 12 54 10 2Direct 0.9817140000000000 0.3158870400000000 0.3847768100000000 0.0198580700000000 0.3478929800000000 0.6241500900000000 0.3280348900000000 0.9801419300000001 0.6241500900000000 0.6521070200000000 0.6719651099999999 0.6241500900000000 0.6719651099999999 0.6521070200000000 0.1241500900000000 0.3478929800000000 0.0198580700000000 0.1241500900000000 0.9801419300000001 0.3280348900000000 0.1241500900000000 0.0182860000000000 0.3341730600000000 0.8847768100000000 0.3158870400000000 0.9817140000000000 0.8847768100000000 0.6658269400000000 0.6841129600000000 0.8847768100000000 0.6841129600000000 0.6658269400000000 0.3847768100000000 0.3341730600000000 0.0182860000000000 0.3847768100000000 0.8438961700000001 0.1821487500000000 0.0041391200000000 0.5122156900000000 0.6980817699999999 0.3423430600000000 0.1858660800000000 0.4877843100000000 0.3423430600000000 0.3019182300000000 0.8141339200000000 0.3423430600000000 0.8141339200000000 0.3019182300000000 0.8423430600000000 0.6980817699999999 0.5122156900000000 0.8423430600000000 0.4877843100000000 0.1858660800000000 0.8423430600000000 0.4584825600000000 0.5894667700000000 0.1255925000000000 0.1309842300000000 0.5415174400000000 0.1255925000000000 0.4105332300000000 0.8690157700000000 0.1255925000000000 0.8690157700000000 0.4105332300000000 0.6255925000000000 0.5894667700000000 0.4584825600000000 0.6255925000000000 0.9884022300000000 0.4770991900000000 0.9976797600000000 0.4886969500000000 0.0115977700000000 0.9976797600000000 0.5229008100000000 0.5113030500000000 0.9976797600000000 0.5113030500000000 0.5229008100000000 0.4976797600000000 0.4770991900000000 0.9884022300000000 0.4976797600000000 0.0115977700000000 0.4886969500000000 0.4976797600000000 0.9224504000000000 0.1138440600000000 0.1326500100000000 0.1913936700000000 0.0775496000000000 0.1326500100000000 0.8861559400000000 0.8086063300000000 0.1326500100000000 0.8086063300000000 0.8861559400000000 0.6326500100000000 0.1138440600000000 0.9224504000000000 0.6326500100000000 0.0775496000000000 0.1913936700000000 0.6326500100000000 0.8978920000000000 0.1009888400000000 0.4007721500000000 0.2030968300000000 0.1021080000000000 0.4007721500000000 0.8990111600000000 0.7969031700000000 0.4007721500000000 0.7969031700000000 0.8990111600000000 0.9007721500000000 0.1009888400000000 0.8978920000000000 0.9007721500000000 0.1021080000000000 0.2030968300000000 0.9007721500000000 0.8537462300000001 0.3309692800000000 0.2578916700000000 0.4772230700000000 0.1462537700000000 0.2578916700000000 0.6690307200000001 0.5227769300000000 0.2578916700000000 0.5227769300000000 0.6690307200000001 0.7578916700000000 0.3309692800000000 0.8537462300000001 0.7578916700000000 0.1462537700000000 0.4772230700000000 0.7578916700000000 0.5415174400000000 0.1309842300000000 0.6255925000000000 0.3382525800000000 0.1561038300000000 0.0041391200000000 0.8178512500000000 0.6617474200000000 0.0041391200000000 0.6617474200000000 0.8178512500000000 0.5041391200000001 0.1821487500000000 0.8438961700000001 0.5041391200000001 0.1561038300000000 0.3382525800000000 0.5041391200000001 0.6946991200000000 0.8001939499999999 0.2512962700000000 0.1054948300000000 0.3053008800000000 0.2512962700000000 0.1998060500000000 0.8945051700000000 0.2512962700000000 0.8945051700000000 0.1998060500000000 0.7512962700000000 0.3589166000000000 0.1638119000000000 0.5128750100000000 0.3053008800000000 0.1054948300000000 0.7512962700000000 0.6410834000000001 0.8048952900000000 0.0128750100000000 0.1638119000000000 0.3589166000000000 0.0128750100000000 0.1951047100000000 0.8361881000000000 0.0128750100000000 0.8361881000000000 0.1951047100000000 0.5128750100000000 0.8048952900000000 0.6410834000000001 0.5128750100000000 0.8001939499999999 0.6946991200000000 0.7512962700000000 0.6566195900000000 0.0326150100000000 0.2644320500000000 0.3759954100000000 0.3433804100000000 0.2644320500000000 0.3333333300000000 0.6666666700000000 0.9380469200000000 0.6666666700000000 0.3333333300000000 0.4380469200000000 0.3333333300000000 0.6666666700000000 0.5695714000000001 0.6666666700000000 0.3333333300000000 0.0695714000000000 0.9673849900000000 0.6240045900000000 0.2644320500000000 0.0326150100000000 0.6566195900000000 0.7644320500000000 0.6240045900000000 0.9673849900000000 0.7644320500000000 0.3433804100000000 0.3759954100000000 0.7644320500000000 0.0000000000000000 0.0000000000000000 0.0098060600000000 0.0000000000000000 0.0000000000000000 0.5098060599999998vasp-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