# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36b17360-a0ee-4c61-8974-dc94fae07e8b/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 570448](https://mdr.nims.go.jp/datasets/fa4dcd93-b6a3-4e9a-b0e8-3c5972cc06d3)

## 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     4.2218805399999999    0.0000000000000000    0.0000000000000000    -2.1109402799999999    3.6562557899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   89.0279194700000005 Cd I  13  26Direct   0.0000000000000000  0.0000000000000000  0.8654198500000000   0.0000000000000000  0.0000000000000000  0.7116611100000000   0.3333333300000000  0.6666666700000000  0.3268411800000000   0.0000000000000000  0.0000000000000000  0.0960331800000000   0.3333333300000000  0.6666666700000000  0.9422884200000000   0.3333333300000000  0.6666666700000000  0.4808159000000000   0.3333333300000000  0.6666666700000000  0.7885517200000001   0.3333333300000000  0.6666666700000000  0.6347466200000000   0.3333333300000000  0.6666666700000000  0.1729425800000000   0.3333333300000000  0.6666666700000000  0.0191565700000000   0.0000000000000000  0.0000000000000000  0.2498784200000000   0.0000000000000000  0.0000000000000000  0.5577973000000001   0.0000000000000000  0.0000000000000000  0.4038236200000000   0.6666666700000000  0.3333333300000000  0.6539014599999999   0.3333333300000000  0.6666666700000000  0.2307316900000000   0.0000000000000000  0.0000000000000000  0.1537965700000000   0.3333333300000000  0.6666666700000000  0.6925167900000000   0.6666666700000000  0.3333333300000000  0.9614397500000000   0.6666666700000000  0.3333333300000000  0.7308151400000000   0.6666666700000000  0.3333333300000000  0.1920991400000000   0.6666666700000000  0.3333333300000000  0.8077050000000000   0.0000000000000000  0.0000000000000000  0.4616677800000000   0.6666666700000000  0.3333333300000000  0.4999735500000000   0.6666666700000000  0.3333333300000000  0.3459994100000000   0.6666666700000000  0.3333333300000000  0.5769535400000000   0.6666666700000000  0.3333333300000000  0.0383104500000000   0.6666666700000000  0.3333333300000000  0.2690358900000000   0.0000000000000000  0.0000000000000000  0.3076933900000000   0.0000000000000000  0.0000000000000000  0.0000157000000000   0.0000000000000000  0.0000000000000000  0.6156012100000000   0.6666666700000000  0.3333333300000000  0.1151889100000000   0.3333333300000000  0.6666666700000000  0.3846758200000000   0.3333333300000000  0.6666666700000000  0.8462771400000000   0.0000000000000000  0.0000000000000000  0.7694078700000000   0.6666666700000000  0.3333333300000000  0.8845724699999999   0.3333333300000000  0.6666666700000000  0.5386504700000000   0.6666666700000000  0.3333333300000000  0.4229821000000000   0.3333333300000000  0.6666666700000000  0.0768884300000000   0.0000000000000000  0.0000000000000000  0.9231439400000000vasp-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