# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca3c9d97-a02f-4e25-9939-fb723c5f74ec/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 / R3m (160) / materials id 627401](https://mdr.nims.go.jp/datasets/98f38636-8881-41fe-8df4-2f6095f89d03)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  15</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  30</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     4.2221115899999999    0.0000000000000000    0.0000000000000000    -2.1110557900000000    3.6564558900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7108606200000054 Cd I  15  30Direct   0.3333333300000000  0.6666666700000000  0.3500028100000000   0.3333333300000000  0.6666666700000000  0.5500034200000000   0.6666666700000000  0.3333333300000000  0.6166738300000000   0.6666666700000000  0.3333333300000000  0.4833203100000000   0.3333333300000000  0.6666666700000000  0.4166621000000000   0.0000000000000000  0.0000000000000000  0.6833361400000000   0.0000000000000000  0.0000000000000000  0.8833367500000000   0.3333333300000000  0.6666666700000000  0.9500071600000000   0.3333333300000000  0.6666666700000000  0.8166536500000000   0.0000000000000000  0.0000000000000000  0.7499954400000000   0.6666666700000000  0.3333333300000000  0.0166694700000000   0.6666666700000000  0.3333333300000000  0.2166700900000000   0.0000000000000000  0.0000000000000000  0.2833405000000000   0.0000000000000000  0.0000000000000000  0.1499869800000000   0.6666666700000000  0.3333333300000000  0.0833287700000000   0.0000000000000000  0.0000000000000000  0.3665999700000000   0.0000000000000000  0.0000000000000000  0.4332618300000000   0.3333333300000000  0.6666666700000000  0.4667223800000000   0.6666666700000000  0.3333333300000000  0.5334057300000000   0.0000000000000000  0.0000000000000000  0.6332748600000000   0.0000000000000000  0.0000000000000000  0.5666047599999999   0.6666666700000000  0.3333333300000000  0.3334045600000000   0.0000000000000000  0.0000000000000000  0.4999220100000000   0.3333333300000000  0.6666666700000000  0.6000730400000001   0.6666666700000000  0.3333333300000000  0.4000683700000000   0.6666666700000000  0.3333333300000000  0.6999333000000000   0.6666666700000000  0.3333333300000000  0.7665951600000001   0.0000000000000000  0.0000000000000000  0.8000557100000000   0.3333333300000000  0.6666666700000000  0.8667390699999999   0.6666666700000000  0.3333333300000000  0.9666082000000000   0.6666666700000000  0.3333333300000000  0.8999380900000000   0.3333333300000000  0.6666666700000000  0.6667379000000000   0.6666666700000000  0.3333333300000000  0.8332553400000000   0.0000000000000000  0.0000000000000000  0.9334063700000000   0.3333333300000000  0.6666666700000000  0.7334016999999999   0.3333333300000000  0.6666666700000000  0.0332666300000000   0.3333333300000000  0.6666666700000000  0.0999284900000000   0.6666666700000000  0.3333333300000000  0.1333890400000000   0.0000000000000000  0.0000000000000000  0.2000724000000000   0.3333333300000000  0.6666666700000000  0.2999415300000000   0.3333333300000000  0.6666666700000000  0.2332714300000000   0.0000000000000000  0.0000000000000000  0.0000712300000000   0.3333333300000000  0.6666666700000000  0.1665886800000000   0.6666666700000000  0.3333333300000000  0.2667397100000000   0.0000000000000000  0.0000000000000000  0.0667350400000000vasp-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