# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab5c3634-8056-4ae4-99ce-602721b2a43a/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 570610](https://mdr.nims.go.jp/datasets/77e74559-926a-4980-8542-51734b2c6da1)

## 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     4.2217323699999998    0.0000000000000000    0.0000000000000000    -2.1108661899999999    3.6561274799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   89.0590612599999929 Cd I  13  26Direct   0.0000000000000000  0.0000000000000000  0.7114801600000000   0.0000000000000000  0.0000000000000000  0.4807597300000000   0.6666666700000000  0.3333333300000000  0.6345730100000000   0.6666666700000000  0.3333333300000000  0.0962253500000000   0.0000000000000000  0.0000000000000000  0.5576751799999999   0.0000000000000000  0.0000000000000000  0.0192849500000000   0.0000000000000000  0.0000000000000000  0.4038123100000000   0.0000000000000000  0.0000000000000000  0.3269083700000000   0.0000000000000000  0.0000000000000000  0.1731507000000000   0.6666666700000000  0.3333333300000000  0.7884045300000000   0.6666666700000000  0.3333333300000000  0.8653753399999999   0.6666666700000000  0.3333333300000000  0.2500411200000000   0.6666666700000000  0.3333333300000000  0.9423383600000000   0.0000000000000000  0.0000000000000000  0.8845169200000000   0.3333333300000000  0.6666666700000000  0.6154268899999999   0.3333333300000000  0.6666666700000000  0.5385299299999999   0.6666666700000000  0.3333333300000000  0.1922915000000000   0.3333333300000000  0.6666666700000000  0.2308930700000000   0.0000000000000000  0.0000000000000000  0.9614826500000000   0.6666666700000000  0.3333333300000000  0.3460453700000000   0.3333333300000000  0.6666666700000000  0.8462279300000000   0.0000000000000000  0.0000000000000000  0.6537138100000000   0.3333333300000000  0.6666666700000000  0.1540012900000000   0.3333333300000000  0.6666666700000000  0.7692568300000000   0.3333333300000000  0.6666666700000000  0.6923316700000000   0.6666666700000000  0.3333333300000000  0.4229526900000000   0.3333333300000000  0.6666666700000000  0.0001361300000000   0.0000000000000000  0.0000000000000000  0.2691806700000000   0.3333333300000000  0.6666666700000000  0.9231914900000000   0.6666666700000000  0.3333333300000000  0.5768169599999999   0.6666666700000000  0.3333333300000000  0.0384275100000000   0.6666666700000000  0.3333333300000000  0.7306209200000000   0.3333333300000000  0.6666666700000000  0.0770740400000000   0.0000000000000000  0.0000000000000000  0.1153662400000000   0.3333333300000000  0.6666666700000000  0.3077613800000000   0.3333333300000000  0.6666666700000000  0.4616138900000000   0.0000000000000000  0.0000000000000000  0.8075431100000000   0.3333333300000000  0.6666666700000000  0.3846680000000000   0.6666666700000000  0.3333333300000000  0.4998999700000000vasp-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