# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a2362ad-87e5-471c-995c-c0db62213ebf/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 570552](https://mdr.nims.go.jp/datasets/83e4edd4-4746-47a3-9662-853dd680a339)

## 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     4.2218108399999998    0.0000000000000000    0.0000000000000000    -2.1109054299999999    3.6561954499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   89.0358602799999943 Cd I  13  26Direct   0.0000000000000000  0.0000000000000000  0.4038291000000000   0.0000000000000000  0.0000000000000000  0.6345931800000000   0.0000000000000000  0.0000000000000000  0.7884950100000000   0.6666666700000000  0.3333333300000000  0.4807418900000000   0.0000000000000000  0.0000000000000000  0.5576645300000000   0.6666666700000000  0.3333333300000000  0.1730942100000000   0.0000000000000000  0.0000000000000000  0.9422993700000000   0.6666666700000000  0.3333333300000000  0.3268933800000000   0.3333333300000000  0.6666666700000000  0.8654299100000000   0.0000000000000000  0.0000000000000000  0.7115654000000000   0.0000000000000000  0.0000000000000000  0.0961435500000000   0.6666666700000000  0.3333333300000000  0.0191947400000000   0.0000000000000000  0.0000000000000000  0.2500011800000000   0.6666666700000000  0.3333333300000000  0.6924194800000000   0.3333333300000000  0.6666666700000000  0.8076487200000000   0.6666666700000000  0.3333333300000000  0.2308538300000000   0.3333333300000000  0.6666666700000000  0.6537444600000000   0.0000000000000000  0.0000000000000000  0.1539478400000000   0.0000000000000000  0.0000000000000000  0.4615957000000000   0.3333333300000000  0.6666666700000000  0.3460458200000000   0.3333333300000000  0.6666666700000000  0.0383491000000000   0.3333333300000000  0.6666666700000000  0.9614490000000000   0.6666666700000000  0.3333333300000000  0.9231548200000000   0.6666666700000000  0.3333333300000000  0.3846806600000000   0.3333333300000000  0.6666666700000000  0.4229817400000000   0.6666666700000000  0.3333333300000000  0.8462823400000000   0.3333333300000000  0.6666666700000000  0.2691533500000000   0.3333333300000000  0.6666666700000000  0.5768146700000000   0.6666666700000000  0.3333333300000000  0.5385161400000000   0.3333333300000000  0.6666666700000000  0.1152977100000000   0.3333333300000000  0.6666666700000000  0.1922480500000000   0.3333333300000000  0.6666666700000000  0.7307153900000001   0.0000000000000000  0.0000000000000000  0.8845782200000000   0.0000000000000000  0.0000000000000000  0.3077470400000000   0.6666666700000000  0.3333333300000000  0.6154464300000000   0.0000000000000000  0.0000000000000000  0.0000481100000000   0.6666666700000000  0.3333333300000000  0.0769948900000000   0.3333333300000000  0.6666666700000000  0.4998934400000000   0.6666666700000000  0.3333333300000000  0.7693476700000000vasp-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