# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10a71c35-9313-4fce-9d1b-b0cd9495666e/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 Cs3HgI5 / Pbca (61) / materials id 651121](https://mdr.nims.go.jp/datasets/c709366d-ceb0-482d-acda-70fefb98d4e7) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 16Hg 200.59000000 12.00000000 PAW_PBE Hg 06Sep2000 80I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 303.165200 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 Cs Hg I 1.0 10.0160347699999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.5833217499999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.2435204700000000 Cs Hg I 24 8 40Direct 0.9080433400000000 0.1038802400000000 0.5952969800000000 0.9289822500000000 0.3102978300000000 0.3572050900000000 0.9080433400000000 0.3961197600000000 0.0952969800000000 0.4080433400000000 0.3961197600000000 0.4047030200000000 0.5919566600000000 0.6038802400000001 0.5952969800000000 0.4289822500000000 0.1897021700000000 0.6427949100000000 0.4289822500000000 0.3102978300000000 0.1427949100000000 0.0777824700000000 0.4272147200000000 0.6832681500000000 0.5777824700000000 0.4272147200000000 0.8167318500000000 0.0919566600000000 0.8961197600000000 0.4047030200000000 0.5777824700000000 0.0727852800000000 0.3167318500000000 0.9222175300000000 0.9272147200000000 0.8167318500000000 0.0710177500000000 0.8102978300000000 0.1427949100000000 0.0777824700000000 0.0727852800000000 0.1832681500000000 0.4222175300000000 0.9272147200000000 0.6832681500000000 0.0710177500000000 0.6897021700000000 0.6427949100000000 0.5710177500000000 0.8102978300000000 0.3572050900000000 0.5919566600000000 0.8961197600000000 0.0952969800000000 0.0919566600000000 0.6038802400000001 0.9047030200000000 0.9289822500000000 0.1897021700000000 0.8572050900000000 0.5710177500000000 0.6897021700000000 0.8572050900000000 0.4222175300000000 0.5727852800000000 0.1832681500000000 0.4080433400000000 0.1038802400000000 0.9047030200000000 0.9222175300000000 0.5727852800000000 0.3167318500000000 0.8130639300000000 0.8448922300000000 0.5646216300000000 0.8130639300000000 0.6551077700000000 0.0646216300000000 0.6869360700000000 0.1551077700000000 0.0646216300000000 0.6869360700000000 0.3448922300000000 0.5646216300000000 0.1869360700000000 0.1551077700000000 0.4353783700000000 0.3130639300000000 0.6551077700000000 0.4353783700000000 0.1869360700000000 0.3448922300000000 0.9353783700000000 0.3130639300000000 0.8448922300000000 0.9353783700000000 0.3296487200000000 0.5715101499999999 0.7486118900000001 0.3408025000000000 0.4532602000000000 0.9942101000000000 0.3678258600000000 0.7698332200000000 0.5311753400000000 0.4466027000000000 0.4071462700000000 0.6141752600000000 0.6321741400000001 0.2698332200000000 0.9688246600000000 0.3408025000000000 0.0467398000000000 0.4942101000000000 0.8678258599999999 0.7698332200000000 0.9688246600000000 0.6703512800000000 0.0715101500000000 0.7513881099999999 0.4466027000000000 0.0928537300000000 0.1141752600000000 0.1703512800000000 0.4284898500000000 0.2486118900000000 0.6591975000000000 0.9532602000000000 0.5057899000000000 0.8678258599999999 0.7301667800000000 0.4688246600000000 0.6591975000000000 0.5467398000000000 0.0057899000000000 0.9466027000000000 0.4071462700000000 0.8858247400000000 0.1321741400000000 0.2301667800000000 0.0311753400000000 0.3678258600000000 0.7301667800000000 0.0311753400000000 0.8408025000000000 0.0467398000000000 0.0057899000000000 0.0533973000000000 0.5928537300000001 0.1141752600000000 0.7907461200000000 0.2867688500000000 0.6950682000000000 0.1321741400000000 0.2698332200000000 0.5311753400000000 0.8296487200000000 0.5715101499999999 0.7513881099999999 0.9466027000000000 0.0928537300000000 0.3858247400000000 0.6703512800000000 0.4284898500000000 0.2513881100000000 0.7907461200000000 0.2132311500000000 0.1950682000000000 0.2092538800000000 0.7867688500000000 0.8049318000000000 0.1591975000000000 0.9532602000000000 0.9942101000000000 0.0533973000000000 0.9071462700000000 0.6141752600000000 0.1591975000000000 0.5467398000000000 0.4942101000000000 0.2907461200000000 0.2867688500000000 0.8049318000000000 0.2907461200000000 0.2132311500000000 0.3049318000000000 0.8408025000000000 0.4532602000000000 0.5057899000000000 0.3296487200000000 0.9284898500000001 0.2486118900000000 0.6321741400000001 0.2301667800000000 0.4688246600000000 0.8296487200000000 0.9284898500000001 0.2513881100000000 0.5533973000000000 0.9071462700000000 0.8858247400000000 0.1703512800000000 0.0715101500000000 0.7486118900000001 0.5533973000000000 0.5928537300000001 0.3858247400000000 0.7092538800000000 0.7867688500000000 0.6950682000000000 0.2092538800000000 0.7132311499999999 0.3049318000000000 0.7092538800000000 0.7132311499999999 0.1950682000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 303.165200 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 1 1 0.000 0.000 0.000