# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef0ce1de-5699-4993-a02c-4d50958c2ba3/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 569510](https://mdr.nims.go.jp/datasets/4712ad7f-c747-4c22-b5b0-43f07aae88fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</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     4.2220186799999997    0.0000000000000000    0.0000000000000000    -2.1110093399999998    3.6563754400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  109.5975937700000031 Cd I  16  32Direct   0.0000000000000000  0.0000000000000000  0.5156245500000001   0.3333333300000000  0.6666666700000000  0.8906495600000000   0.6666666700000000  0.3333333300000000  0.8281638200000000   0.6666666700000000  0.3333333300000000  0.4531342900000000   0.0000000000000000  0.0000000000000000  0.6405171599999999   0.0000000000000000  0.0000000000000000  0.1406068000000000   0.6666666700000000  0.3333333300000000  0.2031047000000000   0.6666666700000000  0.3333333300000000  0.9531301000000000   0.0000000000000000  0.0000000000000000  0.0156190800000000   0.6666666700000000  0.3333333300000000  0.7656578700000000   0.6666666700000000  0.3333333300000000  0.5780841299999999   0.6666666700000000  0.3333333300000000  0.0781147700000000   0.0000000000000000  0.0000000000000000  0.3906341900000000   0.0000000000000000  0.0000000000000000  0.2656146200000000   0.6666666700000000  0.3333333300000000  0.3281443100000000   0.3333333300000000  0.6666666700000000  0.7032453400000001   0.3333333300000000  0.6666666700000000  0.9686856700000001   0.3333333300000000  0.6666666700000000  0.6560673600000000   0.6666666700000000  0.3333333300000000  0.9062055100000000   0.3333333300000000  0.6666666700000000  0.7812120600000000   0.0000000000000000  0.0000000000000000  0.7501058200000000   0.6666666700000000  0.3333333300000000  0.6249635700000000   0.0000000000000000  0.0000000000000000  0.5625313599999999   0.6666666700000000  0.3333333300000000  0.2500607700000000   0.0000000000000000  0.0000000000000000  0.8126096500000000   0.0000000000000000  0.0000000000000000  0.0625606100000000   0.3333333300000000  0.6666666700000000  0.4686926600000000   0.3333333300000000  0.6666666700000000  0.2186635600000000   0.0000000000000000  0.0000000000000000  0.4375803900000000   0.6666666700000000  0.3333333300000000  0.7188012699999999   0.3333333300000000  0.6666666700000000  0.3437038100000000   0.0000000000000000  0.0000000000000000  0.1875502700000000   0.6666666700000000  0.3333333300000000  0.1250524100000000   0.3333333300000000  0.6666666700000000  0.4061929400000000   0.3333333300000000  0.6666666700000000  0.1561663600000000   0.3333333300000000  0.6666666700000000  0.0936733000000000   0.3333333300000000  0.6666666700000000  0.2811742400000000   0.3333333300000000  0.6666666700000000  0.0311780000000000   0.0000000000000000  0.0000000000000000  0.8750943200000000   0.0000000000000000  0.0000000000000000  0.3125889700000000   0.0000000000000000  0.0000000000000000  0.9375778900000000   0.6666666700000000  0.3333333300000000  0.5000710300000000   0.3333333300000000  0.6666666700000000  0.8437228300000000   0.3333333300000000  0.6666666700000000  0.5936410700000000   0.6666666700000000  0.3333333300000000  0.0000652700000000   0.0000000000000000  0.0000000000000000  0.6876985300000000   0.6666666700000000  0.3333333300000000  0.3750804200000000   0.3333333300000000  0.6666666700000000  0.5311828200000002vasp-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