# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d65a808-aa2b-43fe-aa00-3d64e1d907ed/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 680115](https://mdr.nims.go.jp/datasets/f24dabec-1625-4072-9ea4-9ec5f120cbe3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  28</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>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     4.2217825400000004    0.0000000000000000    0.0000000000000000    -2.1108912599999998    3.6561709300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.9149410200000005 Cd I  14  28Direct   0.0000000000000000  0.0000000000000000  0.8035748600000000   0.0000000000000000  0.0000000000000000  0.5178473699999999   0.6666666700000000  0.3333333300000000  0.3035461800000000   0.6666666700000000  0.3333333300000000  0.1607247400000000   0.6666666700000000  0.3333333300000000  0.5892668700000000   0.6666666700000000  0.3333333300000000  0.3750059800000000   0.0000000000000000  0.0000000000000000  0.2321428300000000   0.0000000000000000  0.0000000000000000  0.9464474100000000   0.0000000000000000  0.0000000000000000  0.6606900700000000   0.0000000000000000  0.0000000000000000  0.7321267600000000   0.6666666700000000  0.3333333300000000  0.0178576800000000   0.6666666700000000  0.3333333300000000  0.4464346100000000   0.0000000000000000  0.0000000000000000  0.0892882100000000   0.0000000000000000  0.0000000000000000  0.8750182300000000   0.6666666700000000  0.3333333300000000  0.0715145400000000   0.3333333300000000  0.6666666700000000  0.5356274900000000   0.3333333300000000  0.6666666700000000  0.1785044400000000   0.3333333300000000  0.6666666700000000  0.1070682800000000   0.3333333300000000  0.6666666700000000  0.4642136000000000   0.6666666700000000  0.3333333300000000  0.7858024900000000   0.3333333300000000  0.6666666700000000  0.8213518700000000   0.0000000000000000  0.0000000000000000  0.2857721500000000   0.6666666700000000  0.3333333300000000  0.6429155300000000   0.3333333300000000  0.6666666700000000  0.3213245200000000   0.3333333300000000  0.6666666700000000  0.6070460700000000   0.0000000000000000  0.0000000000000000  0.1429517100000000   0.3333333300000000  0.6666666700000000  0.9642262300000000   0.0000000000000000  0.0000000000000000  0.3572340900000000   0.0000000000000000  0.0000000000000000  0.0000848500000000   0.6666666700000000  0.3333333300000000  0.8572466000000000   0.6666666700000000  0.3333333300000000  0.9286768600000000   0.3333333300000000  0.6666666700000000  0.6784678000000000   0.6666666700000000  0.3333333300000000  0.7143544900000001   0.6666666700000000  0.3333333300000000  0.2143696000000000   0.3333333300000000  0.6666666700000000  0.0356379200000000   0.3333333300000000  0.6666666700000000  0.8927956600000000   0.3333333300000000  0.6666666700000000  0.2499210600000000   0.3333333300000000  0.6666666700000000  0.3927835600000000   0.6666666700000000  0.3333333300000000  0.5000747800000001   0.0000000000000000  0.0000000000000000  0.5714936400000000   0.0000000000000000  0.0000000000000000  0.4286643500000000   0.3333333300000000  0.6666666700000000  0.7499040500000000vasp-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