# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57919aad-6413-4ae5-a979-144f294a370e/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 CsReCl4 / Ama2 (40) / materials id 567702](https://mdr.nims.go.jp/datasets/77908384-ee5b-4cf1-b9ea-781d2ede21ac) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 24Re 186.20700000 13.00000000 PAW_PBE Re_pv 06Sep2000 96Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 Re Cl 1.0 10.6707293599999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.0369207800000009 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.0002386600000008 Cs Re Cl 12 12 48Direct 0.7500000000000000 0.3190772200000000 0.1237975900000000 0.2500000000000000 0.4091190600000000 0.8922569300000001 0.7500000000000000 0.5908809400000000 0.8922569300000001 0.0000000000000000 0.5000000000000000 0.5003882500000000 0.2500000000000000 0.6809227799999999 0.1237975900000000 0.5000000000000000 0.5000000000000000 0.5003882500000000 0.7500000000000000 0.8190772200000001 0.6237975900000000 0.2500000000000000 0.9091190600000000 0.3922569300000000 0.7500000000000000 0.0908809400000000 0.3922569300000000 0.0000000000000000 0.0000000000000000 0.0003882500000000 0.2500000000000000 0.1809227800000000 0.6237975900000000 0.5000000000000000 0.0000000000000000 0.0003882500000000 0.3649666900000000 0.7162244900000000 0.7309671600000001 0.6350333100000001 0.2837755100000000 0.7309671600000001 0.7500000000000000 0.6400003500000000 0.2778810900000000 0.8649666900000000 0.2837755100000000 0.7309671600000001 0.2500000000000000 0.3599996500000000 0.2778810900000000 0.1350333100000000 0.7162244900000000 0.7309671600000001 0.3649666900000000 0.2162244900000000 0.2309671600000000 0.6350333100000001 0.7837755100000000 0.2309671600000000 0.7500000000000000 0.1400003500000000 0.7778810899999999 0.8649666900000000 0.7837755100000000 0.2309671600000000 0.2500000000000000 0.8599996500000000 0.7778810899999999 0.1350333100000000 0.2162244900000000 0.2309671600000000 0.8995663300000000 0.3497418900000000 0.8804565100000000 0.2500000000000000 0.4378239400000000 0.1329522400000000 0.6018524199999999 0.7476399499999999 0.0724002000000000 0.9263758700000000 0.6324417900000000 0.7008265300000001 0.9752951600000000 0.6418726699999999 0.2778772900000000 0.7500000000000000 0.1621511100000000 0.9413972000000000 0.3995663300000000 0.6502581100000000 0.8804565100000000 0.4263758700000000 0.3675582100000000 0.7008265300000001 0.3981475800000000 0.2523600500000000 0.0724002000000000 0.7500000000000000 0.5621760600000000 0.1329522400000000 0.4752951600000000 0.3581273300000000 0.2778772900000000 0.7500000000000000 0.4240147600000000 0.6856506400000000 0.0247048400000000 0.3581273300000000 0.2778772900000000 0.1004336700000000 0.6502581100000000 0.8804565100000000 0.5247048400000001 0.6418726699999999 0.2778772900000000 0.7500000000000000 0.4670974200000000 0.3363207200000000 0.5736241300000000 0.6324417900000000 0.7008265300000001 0.8981475800000001 0.7476399499999999 0.0724002000000000 0.2500000000000000 0.8378488900000001 0.9413972000000000 0.1018524200000000 0.2523600500000000 0.0724002000000000 0.6004336699999999 0.3497418900000000 0.8804565100000000 0.0736241300000000 0.3675582100000000 0.7008265300000001 0.2500000000000000 0.5759852400000001 0.6856506400000000 0.2500000000000000 0.5329025800000000 0.3363207200000000 0.8995663300000000 0.8497418900000000 0.3804565100000000 0.2500000000000000 0.9378239400000000 0.6329522400000001 0.6018524199999999 0.2476399500000000 0.5724002000000000 0.9263758700000000 0.1324417900000000 0.2008265300000000 0.9752951600000000 0.1418726700000000 0.7778772899999999 0.7500000000000000 0.6621511099999999 0.4413972000000000 0.3995663300000000 0.1502581100000000 0.3804565100000000 0.4263758700000000 0.8675582100000000 0.2008265300000000 0.3981475800000000 0.7523600500000001 0.5724002000000000 0.7500000000000000 0.0621760600000000 0.6329522400000001 0.4752951600000000 0.8581273300000000 0.7778772899999999 0.7500000000000000 0.9240147600000000 0.1856506400000000 0.0247048400000000 0.8581273300000000 0.7778772899999999 0.1004336700000000 0.1502581100000000 0.3804565100000000 0.5247048400000001 0.1418726700000000 0.7778772899999999 0.7500000000000000 0.9670974200000000 0.8363207200000000 0.5736241300000000 0.1324417900000000 0.2008265300000000 0.8981475800000001 0.2476399500000000 0.5724002000000000 0.2500000000000000 0.3378488900000000 0.4413972000000000 0.1018524200000000 0.7523600500000001 0.5724002000000000 0.6004336699999999 0.8497418900000000 0.3804565100000000 0.0736241300000000 0.8675582100000000 0.2008265300000000 0.2500000000000000 0.0759852400000000 0.1856506400000000 0.2500000000000000 0.0329025800000000 0.8363207200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 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