# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9b038f1-8471-4a32-819f-9f84af645cc4/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 582084](https://mdr.nims.go.jp/datasets/ee47b516-75f9-4762-858b-0c0f402376a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  36</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     4.2218128400000001    0.0000000000000000    0.0000000000000000    -2.1109064100000001    3.6561971700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000  123.2949100400000049 Cd I  18  36Direct   0.0000000000000000  0.0000000000000000  0.4028102200000000   0.6666666700000000  0.3333333300000000  0.4583458600000000   0.6666666700000000  0.3333333300000000  0.1249945400000000   0.6666666700000000  0.3333333300000000  0.6805368199999999   0.0000000000000000  0.0000000000000000  0.8472276599999999   0.6666666700000000  0.3333333300000000  0.9027756700000000   0.6666666700000000  0.3333333300000000  0.5694258400000001   0.6666666700000000  0.3333333300000000  0.7361142199999999   0.0000000000000000  0.0000000000000000  0.9583167900000000   0.0000000000000000  0.0000000000000000  0.5138802200000000   0.6666666700000000  0.3333333300000000  0.6249889300000000   0.6666666700000000  0.3333333300000000  0.2361020400000000   0.6666666700000000  0.3333333300000000  0.0138666100000000   0.6666666700000000  0.3333333300000000  0.3472571500000000   0.6666666700000000  0.3333333300000000  0.2916759400000000   0.6666666700000000  0.3333333300000000  0.7916812200000000   0.0000000000000000  0.0000000000000000  0.1805395000000000   0.0000000000000000  0.0000000000000000  0.0694307800000000   0.0000000000000000  0.0000000000000000  0.1111675600000000   0.3333333300000000  0.6666666700000000  0.9166071800000000   0.0000000000000000  0.0000000000000000  0.4445197300000000   0.3333333300000000  0.6666666700000000  0.3610885300000000   0.0000000000000000  0.0000000000000000  0.2778504200000000   0.3333333300000000  0.6666666700000000  0.8055118500000000   0.0000000000000000  0.0000000000000000  0.7778574700000001   0.3333333300000000  0.6666666700000000  0.0832631200000000   0.3333333300000000  0.6666666700000000  0.3055064300000000   0.0000000000000000  0.0000000000000000  0.2222743800000000   0.3333333300000000  0.6666666700000000  0.1388250400000000   0.0000000000000000  0.0000000000000000  0.6667125300000001   0.6666666700000000  0.3333333300000000  0.8334026500000000   0.3333333300000000  0.6666666700000000  0.0276993300000000   0.3333333300000000  0.6666666700000000  0.8610591200000000   0.6666666700000000  0.3333333300000000  0.1667130000000000   0.3333333300000000  0.6666666700000000  0.6388166800000000   0.3333333300000000  0.6666666700000000  0.1943707200000000   0.3333333300000000  0.6666666700000000  0.4721774700000000   0.3333333300000000  0.6666666700000000  0.6943664700000001   0.6666666700000000  0.3333333300000000  0.0556043500000000   0.0000000000000000  0.0000000000000000  0.0000409600000000   0.3333333300000000  0.6666666700000000  0.4166400900000000   0.0000000000000000  0.0000000000000000  0.5555991900000000   0.0000000000000000  0.0000000000000000  0.7222887300000000   0.3333333300000000  0.6666666700000000  0.9721480000000000   0.6666666700000000  0.3333333300000000  0.3889843100000000   0.6666666700000000  0.3333333300000000  0.9444919200000000   0.3333333300000000  0.6666666700000000  0.5277110699999998   0.0000000000000000  0.0000000000000000  0.3334326800000000   0.3333333300000000  0.6666666700000000  0.7499433700000000   0.3333333300000000  0.6666666700000000  0.5832553400000000   0.6666666700000000  0.3333333300000000  0.5000549000000001   0.3333333300000000  0.6666666700000000  0.2499314300000000   0.0000000000000000  0.0000000000000000  0.8889503400000001   0.0000000000000000  0.0000000000000000  0.6111635700000000vasp-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