# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93951939-dec7-4e19-9ec0-b9d0909d1721/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 569722](https://mdr.nims.go.jp/datasets/ad79b6f5-edfe-4881-a4ee-6c43ec2b144a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  17</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  34</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     4.2218062900000000    0.0000000000000000    0.0000000000000000    -2.1109031500000000    3.6561914899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  116.4247128199999963 Cd I  17  34Direct   0.0000000000000000  0.0000000000000000  0.1323540000000000   0.0000000000000000  0.0000000000000000  0.8382217600000000   0.6666666700000000  0.3333333300000000  0.0735414500000000   0.6666666700000000  0.3333333300000000  0.4852704500000000   0.0000000000000000  0.0000000000000000  0.8970603900000000   0.0000000000000000  0.0000000000000000  0.7206224800000001   0.6666666700000000  0.3333333300000000  0.3676617000000000   0.6666666700000000  0.3333333300000000  0.1911546600000000   0.0000000000000000  0.0000000000000000  0.0147236100000000   0.0000000000000000  0.0000000000000000  0.4264759800000000   0.3333333300000000  0.6666666700000000  0.3088178700000000   0.6666666700000000  0.3333333300000000  0.6617896300000000   0.0000000000000000  0.0000000000000000  0.5440809200000001   0.6666666700000000  0.3333333300000000  0.9558938100000000   0.6666666700000000  0.3333333300000000  0.2499942000000000   0.0000000000000000  0.0000000000000000  0.6029416100000000   0.6666666700000000  0.3333333300000000  0.7794220600000000   0.3333333300000000  0.6666666700000000  0.4118296000000000   0.0000000000000000  0.0000000000000000  0.6764318300000001   0.6666666700000000  0.3333333300000000  0.9117048600000000   0.3333333300000000  0.6666666700000000  0.0588952700000000   0.6666666700000000  0.3333333300000000  0.4411173800000000   0.6666666700000000  0.3333333300000000  0.5587201700000000   0.3333333300000000  0.6666666700000000  0.1765086700000000   0.3333333300000000  0.6666666700000000  0.9412477700000000   0.6666666700000000  0.3333333300000000  0.2941730900000000   0.6666666700000000  0.3333333300000000  0.1469947300000000   0.0000000000000000  0.0000000000000000  0.3234620900000000   0.3333333300000000  0.6666666700000000  0.2353488100000000   0.0000000000000000  0.0000000000000000  0.3823057200000000   0.3333333300000000  0.6666666700000000  0.8824128000000000   0.3333333300000000  0.6666666700000000  0.6471431599999999   0.3333333300000000  0.6666666700000000  0.7059748299999999   0.3333333300000000  0.6666666700000000  0.4706236100000000   0.3333333300000000  0.6666666700000000  0.1177070400000000   0.3333333300000000  0.6666666700000000  0.8235765500000000   0.0000000000000000  0.0000000000000000  0.2057950900000000   0.6666666700000000  0.3333333300000000  0.0293663600000000   0.0000000000000000  0.0000000000000000  0.0881833900000000   0.3333333300000000  0.6666666700000000  0.7647747000000000   0.3333333300000000  0.6666666700000000  0.0000751200000000   0.3333333300000000  0.6666666700000000  0.3530130800000000   0.6666666700000000  0.3333333300000000  0.6175869400000000   0.0000000000000000  0.0000000000000000  0.7940636500000000   0.0000000000000000  0.0000000000000000  0.9705359099999999   0.3333333300000000  0.6666666700000000  0.5882931300000001   0.6666666700000000  0.3333333300000000  0.7352636100000001   0.0000000000000000  0.0000000000000000  0.4999110800000000   0.6666666700000000  0.3333333300000000  0.8528603200000000   0.3333333300000000  0.6666666700000000  0.5294356300000000   0.0000000000000000  0.0000000000000000  0.2646375200000000vasp-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