# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b6e7295-512d-4ee1-ae0c-39b5c950f8fc/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 624406](https://mdr.nims.go.jp/datasets/e2b9486e-f614-4743-9f57-9e88b34cf0b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  80</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cd I   1.0     4.2218868900000004    0.0000000000000000    0.0000000000000000    -2.1109434399999998    3.6562613000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   68.4961557900000031 Cd I  10  20Direct   0.0000000000000000  0.0000000000000000  0.6250377000000000   0.3333333300000000  0.6666666700000000  0.2249849100000000   0.6666666700000000  0.3333333300000000  0.9250255200000000   0.6666666700000000  0.3333333300000000  0.8249825500000000   0.3333333300000000  0.6666666700000000  0.7250072500000000   0.3333333300000000  0.6666666700000000  0.0250066200000000   0.6666666700000000  0.3333333300000000  0.3249710800000000   0.6666666700000000  0.3333333300000000  0.1249777700000000   0.3333333300000000  0.6666666700000000  0.4249885200000000   0.0000000000000000  0.0000000000000000  0.5250035900000001   0.3333333300000000  0.6666666700000000  0.6499320399999999   0.0000000000000000  0.0000000000000000  0.4498851500000000   0.0000000000000000  0.0000000000000000  0.9499190700000000   0.3333333300000000  0.6666666700000000  0.1000906200000000   0.3333333300000000  0.6666666700000000  0.9001414200000000   0.0000000000000000  0.0000000000000000  0.3498668100000000   0.6666666700000000  0.3333333300000000  0.6001480900000000   0.6666666700000000  0.3333333300000000  0.2000957100000000   0.6666666700000000  0.3333333300000000  0.4000969200000000   0.3333333300000000  0.6666666700000000  0.8000918500000000   0.0000000000000000  0.0000000000000000  0.0498983900000000   0.3333333300000000  0.6666666700000000  0.3000819800000000   0.0000000000000000  0.0000000000000000  0.1498715900000000   0.0000000000000000  0.0000000000000000  0.2498780200000000   0.6666666700000000  0.3333333300000000  0.0001174800000000   0.6666666700000000  0.3333333300000000  0.7001216500000000   0.0000000000000000  0.0000000000000000  0.8498769600000000   0.3333333300000000  0.6666666700000000  0.5498903200000000   0.0000000000000000  0.0000000000000000  0.7498969000000000   0.6666666700000000  0.3333333300000000  0.5001135000000000vasp-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