# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9699d03b-1fed-406f-8a9b-8aaa1cb8e026/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 684029](https://mdr.nims.go.jp/datasets/1d9f9f33-0463-4ca9-a331-145440d8cb1c)

## 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     4.2217702800000003    0.0000000000000000    0.0000000000000000    -2.1108851300000002    3.6561602999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.9079375700000014 Cd I  14  28Direct   0.6666666700000000  0.3333333300000000  0.9464417200000000   0.6666666700000000  0.3333333300000000  0.7321411500000000   0.6666666700000000  0.3333333300000000  0.3035541800000000   0.0000000000000000  0.0000000000000000  0.1607306800000000   0.0000000000000000  0.0000000000000000  0.0178691900000000   0.6666666700000000  0.3333333300000000  0.5178756900000000   0.6666666700000000  0.3333333300000000  0.0892882100000000   0.0000000000000000  0.0000000000000000  0.5892917200000001   0.6666666700000000  0.3333333300000000  0.2321471800000000   0.6666666700000000  0.3333333300000000  0.8035612500000000   0.6666666700000000  0.3333333300000000  0.8749808900000000   0.6666666700000000  0.3333333300000000  0.6607185300000000   0.6666666700000000  0.3333333300000000  0.3749768200000000   0.6666666700000000  0.3333333300000000  0.4464430700000000   0.3333333300000000  0.6666666700000000  0.0715077900000000   0.3333333300000000  0.6666666700000000  0.6429391500000000   0.3333333300000000  0.6666666700000000  0.7857846500000000   0.0000000000000000  0.0000000000000000  0.1070634600000000   0.0000000000000000  0.0000000000000000  0.6784907800000000   0.3333333300000000  0.6666666700000000  0.8572037400000000   0.6666666700000000  0.3333333300000000  0.6070656999999999   0.3333333300000000  0.6666666700000000  0.9286630400000000   0.6666666700000000  0.3333333300000000  0.1785050700000000   0.0000000000000000  0.0000000000000000  0.5356519600000000   0.0000000000000000  0.0000000000000000  0.2499191500000000   0.3333333300000000  0.6666666700000000  0.3572000200000000   0.0000000000000000  0.0000000000000000  0.8213351300000000   0.3333333300000000  0.6666666700000000  0.2143677800000000   0.3333333300000000  0.6666666700000000  0.5000979400000001   0.0000000000000000  0.0000000000000000  0.3927515700000000   0.3333333300000000  0.6666666700000000  0.7143641500000000   0.0000000000000000  0.0000000000000000  0.3213273900000000   0.3333333300000000  0.6666666700000000  0.5715117100000000   0.3333333300000000  0.6666666700000000  0.1429496000000000   0.3333333300000000  0.6666666700000000  0.4286646400000000   0.6666666700000000  0.3333333300000000  0.0356431800000000   0.3333333300000000  0.6666666700000000  0.2857774300000000   0.0000000000000000  0.0000000000000000  0.9642188100000000   0.0000000000000000  0.0000000000000000  0.4642170300000000   0.0000000000000000  0.0000000000000000  0.8927551600000000   0.3333333300000000  0.6666666700000000  0.0000893600000000   0.0000000000000000  0.0000000000000000  0.7499142800000000vasp-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