# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d63767ee-6f13-458f-b192-a877dc70dc02/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 CdI2 / P3m1 (156) / materials id 680163](https://mdr.nims.go.jp/datasets/d689b74c-f4bf-4b86-9f3b-44a42ad30113)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 5 5 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 25Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 50I 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 = 356.636800 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 Cd I 1.0 4.2219215900000000 0.0000000000000000 0.0000000000000000 -2.1109607900000000 3.6562913500000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 171.1368405999999993 Cd I 25 50Direct 0.0000000000000000 0.0000000000000000 0.9699904499999999 0.3333333300000000 0.6666666700000000 0.6500190500000000 0.3333333300000000 0.6666666700000000 0.5700099100000000 0.0000000000000000 0.0000000000000000 0.7700316500000000 0.0000000000000000 0.0000000000000000 0.3699997300000000 0.3333333300000000 0.6666666700000000 0.4100000200000000 0.3333333300000000 0.6666666700000000 0.3299967000000000 0.3333333300000000 0.6666666700000000 0.0099830500000000 0.0000000000000000 0.0000000000000000 0.5300086700000000 0.0000000000000000 0.0000000000000000 0.2899887700000000 0.3333333300000000 0.6666666700000000 0.1699745800000000 0.3333333300000000 0.6666666700000000 0.7300310600000000 0.3333333300000000 0.6666666700000000 0.8100305999999999 0.3333333300000000 0.6666666700000000 0.0899721300000000 0.0000000000000000 0.0000000000000000 0.9300026600000000 0.0000000000000000 0.0000000000000000 0.6100130000000000 0.0000000000000000 0.0000000000000000 0.6900255300000000 0.0000000000000000 0.0000000000000000 0.0499754000000000 0.0000000000000000 0.0000000000000000 0.1299740600000000 0.3333333300000000 0.6666666700000000 0.8900179600000000 0.3333333300000000 0.6666666700000000 0.4900075500000000 0.3333333300000000 0.6666666700000000 0.2499808600000000 0.0000000000000000 0.0000000000000000 0.4500030600000000 0.0000000000000000 0.0000000000000000 0.8500248699999999 0.0000000000000000 0.0000000000000000 0.2099772200000000 0.6666666700000000 0.3333333300000000 0.1200098700000000 0.6666666700000000 0.3333333300000000 0.5200439500000000 0.6666666700000000 0.3333333300000000 0.3600350800000000 0.6666666700000000 0.3333333300000000 0.2400162100000000 0.6666666700000000 0.3333333300000000 0.2000128000000000 0.6666666700000000 0.3333333300000000 0.5600450500000000 0.6666666700000000 0.3333333300000000 0.4800427300000000 0.6666666700000000 0.3333333300000000 0.8800534200000000 0.0000000000000000 0.0000000000000000 0.8999773600000001 0.6666666700000000 0.3333333300000000 0.8400599100000000 0.6666666700000000 0.3333333300000000 0.6400540200000000 0.6666666700000000 0.3333333300000000 0.7200659600000000 0.3333333300000000 0.6666666700000000 0.9799500700000000 0.6666666700000000 0.3333333300000000 0.6800604699999999 0.0000000000000000 0.0000000000000000 0.5799699899999999 0.0000000000000000 0.0000000000000000 0.0199421200000000 0.0000000000000000 0.0000000000000000 0.6599793899999999 0.3333333300000000 0.6666666700000000 0.1399340300000000 0.0000000000000000 0.0000000000000000 0.7399912900000001 0.6666666700000000 0.3333333300000000 0.6000482000000000 0.0000000000000000 0.0000000000000000 0.8199903200000001 0.6666666700000000 0.3333333300000000 0.9200390100000000 0.3333333300000000 0.6666666700000000 0.6999860400000000 0.6666666700000000 0.3333333300000000 0.4000354800000000 0.3333333300000000 0.6666666700000000 0.2999491100000000 0.3333333300000000 0.6666666700000000 0.2199373300000000 0.6666666700000000 0.3333333300000000 0.8000655000000000 0.6666666700000000 0.3333333300000000 0.3200319500000000 0.3333333300000000 0.6666666700000000 0.0599347400000000 0.3333333300000000 0.6666666700000000 0.6199733800000000 0.0000000000000000 0.0000000000000000 0.1799345000000000 0.6666666700000000 0.3333333300000000 0.2800239700000000 0.3333333300000000 0.6666666700000000 0.8599844700000000 0.0000000000000000 0.0000000000000000 0.0999320200000000 0.6666666700000000 0.3333333300000000 0.0800081300000000 0.3333333300000000 0.6666666700000000 0.9399608000000000 0.6666666700000000 0.3333333300000000 0.0000190300000000 0.0000000000000000 0.0000000000000000 0.4199603100000000 0.6666666700000000 0.3333333300000000 0.9600272100000000 0.6666666700000000 0.3333333300000000 0.1600102900000000 0.3333333300000000 0.6666666700000000 0.7799916400000000 0.3333333300000000 0.6666666700000000 0.4599634700000000 0.0000000000000000 0.0000000000000000 0.2599409900000000 0.6666666700000000 0.3333333300000000 0.0400111900000000 0.3333333300000000 0.6666666700000000 0.3799599900000000 0.6666666700000000 0.3333333300000000 0.7600665000000000 0.0000000000000000 0.0000000000000000 0.4999678800000000 0.3333333300000000 0.6666666700000000 0.5399689900000000 0.0000000000000000 0.0000000000000000 0.3399570500000000 0.6666666700000000 0.3333333300000000 0.4400383000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 356.636800 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 5 5 1 0.000 0.000 0.000