# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c8103af-902b-4dbc-ad36-aeb20fdc1593/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 CsNaSnF6 / Pbcn (60) / materials id 14380](https://mdr.nims.go.jp/datasets/8eb16b14-1bba-4fdf-a496-4c652659591a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 16Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 16Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000 16Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 F Na Sn Cs 1.0 8.3272144800000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.3825795099999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.1612060599999996 F Na Sn Cs 48 8 8 8Direct 0.2861054000000000 0.7203133700000000 0.8788757800000000 0.7861054000000001 0.7796866300000000 0.1211242200000000 0.2138946000000000 0.7796866300000000 0.3788757800000000 0.7138945999999999 0.7203133700000000 0.6211242200000000 0.7138945999999999 0.2796866300000000 0.1211242200000000 0.2138946000000000 0.2203133700000000 0.8788757800000000 0.7861054000000001 0.2203133700000000 0.6211242200000000 0.2861054000000000 0.2796866300000000 0.3788757800000000 0.1978154600000000 0.9993895300000000 0.9811180600000000 0.6978154599999999 0.5006104700000000 0.0188819400000000 0.3021845400000000 0.5006104700000000 0.4811180600000000 0.8021845400000001 0.9993895300000000 0.5188819400000000 0.8021845400000001 0.0006104700000000 0.0188819400000000 0.3021845400000000 0.4993895300000000 0.9811180600000000 0.6978154599999999 0.4993895300000000 0.5188819400000000 0.1978154600000000 0.0006104700000000 0.4811180600000000 0.0197796500000000 0.8428878000000000 0.8863433600000000 0.4798325500000000 0.8809155300000000 0.9656420200000000 0.5197796500000000 0.6571122000000000 0.1136566400000000 0.9802203500000000 0.8428878000000000 0.6136566400000000 0.9802203500000000 0.1571122000000000 0.1136566400000000 0.4802203500000000 0.3428878000000000 0.8863433600000000 0.5197796500000000 0.3428878000000000 0.6136566400000000 0.0197796500000000 0.1571122000000000 0.3863433600000000 0.2123658700000000 0.4180000400000000 0.7623654100000000 0.7123658700000000 0.0819999600000000 0.2376345900000000 0.2876341300000000 0.0819999600000000 0.2623654100000000 0.7876341300000000 0.4180000400000000 0.7376345900000000 0.7876341300000000 0.5819999600000000 0.2376345900000000 0.2876341300000000 0.9180000400000000 0.7623654100000000 0.7123658700000000 0.9180000400000000 0.7376345900000000 0.2123658700000000 0.5819999600000000 0.2623654100000000 0.2179498900000000 0.1873061400000000 0.5932555100000000 0.7179498900000000 0.3126938600000000 0.4067444900000000 0.2820501100000000 0.3126938600000000 0.0932555100000000 0.7820501100000000 0.1873061400000000 0.9067444900000000 0.7820501100000000 0.8126938600000000 0.4067444900000000 0.2820501100000000 0.6873061400000000 0.5932555100000000 0.7179498900000000 0.6873061400000000 0.9067444900000000 0.2179498900000000 0.8126938600000000 0.0932555100000000 0.4798325500000000 0.1190844700000000 0.4656420200000000 0.9798325500000000 0.3809155300000000 0.5343579800000000 0.0201674500000000 0.3809155300000000 0.9656420200000000 0.5201674500000000 0.1190844700000000 0.0343579800000000 0.5201674500000000 0.8809155300000000 0.5343579800000000 0.0201674500000000 0.6190844700000000 0.4656420200000000 0.9798325500000000 0.6190844700000000 0.0343579800000000 0.4802203500000000 0.6571122000000000 0.3863433600000000 0.7468945700000000 0.1424484700000000 0.4257776900000000 0.2468945700000000 0.3575515300000000 0.5742223100000000 0.7531054300000000 0.3575515300000000 0.9257776900000000 0.2531054300000000 0.1424484700000000 0.0742223100000000 0.2531054300000000 0.8575515300000001 0.5742223100000000 0.7531054300000000 0.6424484699999999 0.4257776900000000 0.2468945700000000 0.6424484699999999 0.0742223100000000 0.7468945700000000 0.8575515300000001 0.9257776900000000 0.2502034800000000 0.1377005800000000 0.4256300400000000 0.7497965200000001 0.1377005800000000 0.0743699600000000 0.2497965200000000 0.3622994200000000 0.9256300400000000 0.2497965200000000 0.6377005800000000 0.4256300400000000 0.7502034800000000 0.6377005800000000 0.0743699600000000 0.7497965200000001 0.8622994200000000 0.5743699600000001 0.2502034800000000 0.8622994200000000 0.9256300400000000 0.7502034800000000 0.3622994200000000 0.5743699600000001 0.5000000000000000 0.1200077600000000 0.7500000000000000 0.0000000000000000 0.3799922400000000 0.2500000000000000 0.5000000000000000 0.8799922400000000 0.2500000000000000 0.0000000000000000 0.0688187400000000 0.7500000000000000 0.5000000000000000 0.4311812600000000 0.2500000000000000 0.0000000000000000 0.9311812600000000 0.2500000000000000 0.5000000000000000 0.5688187400000000 0.7500000000000000 0.0000000000000000 0.6200077600000000 0.7500000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 2 0.000 0.000 0.000