# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6528536-adfd-4fb5-8b9a-2d7857165aa1/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 Tl2S / R3 (146) / materials id 556516](https://mdr.nims.go.jp/datasets/86d10f02-ac74-4d39-8e48-e7e4a95a212d) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 54Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 27S 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 = 336.295700 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 Tl S 1.0 12.0726561100000005 -0.0000009900000000 0.0000000000000000 -6.0363271899999997 10.4552273899999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.7871645700000016 Tl S 54 27Direct 0.1256133500000000 0.2075504000000000 0.6437345100000000 0.4591151100000000 0.2513893500000000 0.3104027500000000 0.1922093400000000 0.4293622800000000 0.4589201500000000 0.7924514900000000 0.9180629100000000 0.3104030000000000 0.7922742400000000 0.5408848900000001 0.3104027500000000 0.7924496000000000 0.9180629300000001 0.6437345100000000 0.2373054100000000 0.0961846700000000 0.4589187300000000 0.2373033200000000 0.0961814100000000 0.1255848500000000 0.8588780800000000 0.7626966800000000 0.1255848500000000 0.9038153300000000 0.1411207300000000 0.4589187300000000 0.1256114300000000 0.2075485100000000 0.3104030000000000 0.0819370700000000 0.8743866499999999 0.6437345100000000 0.0819370900000000 0.8743885700000000 0.3104030000000000 0.2371529300000000 0.8077906600000000 0.4589201500000000 0.7486106500000000 0.2077257600000000 0.3104027500000000 0.9038185900000000 0.1411219200000000 0.1255848500000000 0.5706377200000000 0.7628470700000000 0.4589201500000000 0.8588792700000000 0.7626945900000000 0.4589187300000000 0.7922800100000000 0.5408837399999999 0.9770678400000000 0.1257817800000000 0.5847226900000000 0.6437360800000000 0.8588760000000000 0.7626956100000000 0.7922534800000001 0.4591181600000000 0.2513962400000000 0.6437363300000001 0.4589409100000000 0.8742182199999999 0.6437360800000000 0.4591162600000000 0.2513962700000000 0.9770678400000000 0.9039720800000000 0.4295180100000000 0.7922520600000000 0.9039699900000000 0.4295147400000000 0.4589181800000000 0.5255447500000000 0.0960300100000000 0.4589181800000000 0.5704819900000000 0.4744540600000000 0.7922520600000000 0.7922780899999999 0.5408818399999999 0.6437363300000001 0.7486037300000000 0.2077199900000000 0.9770678400000000 0.7486037600000000 0.2077219100000000 0.6437363300000001 0.9038196000000001 0.1411240000000000 0.7922534800000001 0.4152773100000000 0.5410590900000001 0.6437360800000000 0.5704852600000000 0.4744552500000000 0.4589181800000000 0.2373043900000000 0.0961804000000000 0.7922534800000001 0.5255459400000000 0.0960279200000000 0.7922520600000000 0.4589466800000000 0.8742170700000000 0.3104011700000000 0.7924484500000000 0.9180560200000000 0.9770694100000000 0.5255426700000000 0.0960289500000000 0.1255868100000000 0.1257848200000000 0.5847295699999999 0.9770696700000000 0.1256075700000000 0.2075515500000000 0.9770694100000000 0.1257829300000000 0.5847296000000000 0.3104011700000000 0.5706387500000000 0.7628513400000000 0.1255853900000000 0.5706366600000000 0.7628480700000000 0.7922515200000000 0.1922114200000000 0.4293633400000000 0.7922515200000000 0.2371486600000000 0.8077874000000000 0.1255853900000000 0.4589447600000000 0.8742151800000000 0.9770696700000000 0.4152704000000000 0.5410533199999998 0.3104011700000000 0.4152704300000000 0.5410552399999999 0.9770696700000000 0.5704862700000000 0.4744573300000000 0.1255868100000000 0.0819439800000000 0.8743924300000000 0.9770694100000000 0.2371519300000000 0.8077885800000000 0.7922515200000000 0.9039710500000000 0.4295137300000000 0.1255868100000000 0.1922126000000000 0.4293612500000000 0.1255853900000000 0.0000000000000000 0.0000000000000000 0.5360535500000000 0.0000000000000000 0.0000000000000000 0.2027201300000000 0.6666709900000001 0.6666701800000000 0.5857523000000000 0.3333331600000000 0.3333357400000000 0.5362297899999999 0.3333298200000000 0.0000008300000000 0.5857523000000000 0.6666642600000000 0.9999974100000000 0.5362297899999999 0.9999991700000000 0.3333290100000000 0.5857523000000000 0.0000025900000000 0.6666668400000000 0.5362297899999999 0.0000000000000000 0.0000000000000000 0.8693882900000001 0.6666666700000000 0.3333333300000000 0.8693868900000000 0.6666666700000000 0.3333333300000000 0.5360534600000000 0.3333376500000000 0.0000035100000000 0.9190856300000000 0.9999998300000000 0.6666690800000000 0.8695631200000000 0.9999964900000000 0.3333341600000000 0.9190856300000000 0.3333309200000000 0.3333307400000000 0.8695631200000000 0.6666658400000001 0.6666623500000000 0.9190856300000000 0.6666692599999999 0.0000001700000000 0.8695631200000000 0.6666666700000000 0.3333333300000000 0.2027216300000000 0.3333333300000000 0.6666666700000000 0.2027202200000000 0.3333333300000000 0.6666666700000000 0.8693868000000000 0.0000043200000000 0.3333368400000000 0.2524189700000000 0.6666665000000001 0.0000024100000000 0.2028964500000000 0.6666631599999999 0.6666675000000000 0.2524189700000000 0.9999975900000000 0.6666640800000000 0.2028964500000000 0.3333325000000000 0.9999956800000001 0.2524189700000000 0.3333359200000000 0.3333335000000000 0.2028964500000000 0.3333333300000000 0.6666666700000000 0.5360549600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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