# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bc6030b-40bb-4a19-80f3-bc61b9dde0db/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 571667](https://mdr.nims.go.jp/datasets/fe672562-17ab-4864-9c5c-782f89eb760e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  13</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  26</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     4.2217106600000003    0.0000000000000000    0.0000000000000000    -2.1108553300000001    3.6561086600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   89.0680637499999932 Cd I  13  26Direct   0.0000000000000000  0.0000000000000000  0.7115621800000000   0.3333333300000000  0.6666666700000000  0.3269762400000000   0.3333333300000000  0.6666666700000000  0.5577661600000000   0.0000000000000000  0.0000000000000000  0.0960325500000000   0.0000000000000000  0.0000000000000000  0.6346290800000001   0.3333333300000000  0.6666666700000000  0.8653260100000000   0.3333333300000000  0.6666666700000000  0.9422430500000000   0.3333333300000000  0.6666666700000000  0.4808949500000000   0.3333333300000000  0.6666666700000000  0.4039508600000000   0.0000000000000000  0.0000000000000000  0.2500083900000000   0.3333333300000000  0.6666666700000000  0.0191394100000000   0.0000000000000000  0.0000000000000000  0.7884508900000000   0.0000000000000000  0.0000000000000000  0.1730040700000000   0.3333333300000000  0.6666666700000000  0.6154864900000000   0.6666666700000000  0.3333333300000000  0.6537757799999999   0.0000000000000000  0.0000000000000000  0.5386280600000000   0.0000000000000000  0.0000000000000000  0.8461810500000000   0.3333333300000000  0.6666666700000000  0.2308674000000000   0.0000000000000000  0.0000000000000000  0.3078307900000000   0.0000000000000000  0.0000000000000000  0.3848078900000000   0.6666666700000000  0.3333333300000000  0.9613864400000000   0.6666666700000000  0.3333333300000000  0.7307054900000001   0.6666666700000000  0.3333333300000000  0.1921520900000000   0.6666666700000000  0.3333333300000000  0.8075946700000000   0.0000000000000000  0.0000000000000000  0.4617565100000000   0.6666666700000000  0.3333333300000000  0.3461227300000000   0.6666666700000000  0.3333333300000000  0.5769120200000000   0.6666666700000000  0.3333333300000000  0.0382843200000000   0.6666666700000000  0.3333333300000000  0.2691559000000000   0.3333333300000000  0.6666666700000000  0.7693125900000000   0.3333333300000000  0.6666666700000000  0.6924228900000000   0.6666666700000000  0.3333333300000000  0.1151765300000000   0.3333333300000000  0.6666666700000000  0.0768903100000000   0.6666666700000000  0.3333333300000000  0.8844695200000000   0.6666666700000000  0.3333333300000000  0.4230961900000000   0.3333333300000000  0.6666666700000000  0.1538613000000000   0.0000000000000000  0.0000000000000000  0.0000013300000000   0.6666666700000000  0.3333333300000000  0.5000358800000000   0.0000000000000000  0.0000000000000000  0.9231020500000000vasp-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