# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70dadc67-0251-45d0-9f12-dc48c4c96fbe/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 680144](https://mdr.nims.go.jp/datasets/20e079cc-49bd-4f79-9251-f8397519745e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  19</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  38</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     4.2219139099999996    0.0000000000000000    0.0000000000000000    -2.1109569600000002    3.6562847000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  130.0757818300000110 Cd I  19  38Direct   0.0000000000000000  0.0000000000000000  0.5394839600000000   0.6666666700000000  0.3333333300000000  0.9605317500000000   0.0000000000000000  0.0000000000000000  0.3289456400000000   0.6666666700000000  0.3333333300000000  0.5921131800000000   0.0000000000000000  0.0000000000000000  0.4342073400000000   0.6666666700000000  0.3333333300000000  0.0657716700000000   0.6666666700000000  0.3333333300000000  0.4868454200000000   0.0000000000000000  0.0000000000000000  0.6447477400000000   0.0000000000000000  0.0000000000000000  0.0131566000000000   0.6666666700000000  0.3333333300000000  0.6973753499999999   0.0000000000000000  0.0000000000000000  0.1184120800000000   0.6666666700000000  0.3333333300000000  0.2763218500000000   0.0000000000000000  0.0000000000000000  0.7500028400000001   0.6666666700000000  0.3333333300000000  0.1710551600000000   0.6666666700000000  0.3333333300000000  0.9078974000000000   0.6666666700000000  0.3333333300000000  0.3815712500000000   0.0000000000000000  0.0000000000000000  0.2236937800000000   0.6666666700000000  0.3333333300000000  0.8026346900000000   0.0000000000000000  0.0000000000000000  0.8552724700000001   0.3333333300000000  0.6666666700000000  0.8421614200000000   0.3333333300000000  0.6666666700000000  0.7368919600000000   0.3333333300000000  0.6666666700000000  0.4737341300000000   0.0000000000000000  0.0000000000000000  0.2894266600000000   0.6666666700000000  0.3333333300000000  0.0262589000000000   0.6666666700000000  0.3333333300000000  0.4473116100000000   0.3333333300000000  0.6666666700000000  0.2632109800000000   0.6666666700000000  0.3333333300000000  0.6578518400000000   0.3333333300000000  0.6666666700000000  0.0526617600000000   0.6666666700000000  0.3333333300000000  0.8683762100000000   0.0000000000000000  0.0000000000000000  0.9209992400000000   0.6666666700000000  0.3333333300000000  0.1315164700000000   0.3333333300000000  0.6666666700000000  0.4210973200000000   0.0000000000000000  0.0000000000000000  0.9736360200000000   0.3333333300000000  0.6666666700000000  0.2105842200000000   0.0000000000000000  0.0000000000000000  0.8157382300000000   0.3333333300000000  0.6666666700000000  0.6842645300000000   0.0000000000000000  0.0000000000000000  0.0788753300000000   0.6666666700000000  0.3333333300000000  0.2367975000000000   0.3333333300000000  0.6666666700000000  0.8947872200000000   0.6666666700000000  0.3333333300000000  0.5525881100000001   0.0000000000000000  0.0000000000000000  0.3946754100000000   0.6666666700000000  0.3333333300000000  0.7631068599999999   0.6666666700000000  0.3333333300000000  0.3420494500000000   0.3333333300000000  0.6666666700000000  0.0000477600000000   0.0000000000000000  0.0000000000000000  0.6052173700000000   0.3333333300000000  0.6666666700000000  0.3684613800000000   0.0000000000000000  0.0000000000000000  0.7104794999999999   0.3333333300000000  0.6666666700000000  0.5263732200000000   0.3333333300000000  0.6666666700000000  0.9474230900000000   0.0000000000000000  0.0000000000000000  0.1841591000000000   0.3333333300000000  0.6666666700000000  0.7895244200000000   0.3333333300000000  0.6666666700000000  0.5790028400000000   0.3333333300000000  0.6666666700000000  0.6316369300000000   0.0000000000000000  0.0000000000000000  0.4999503700000000   0.3333333300000000  0.6666666700000000  0.1579452800000000   0.3333333300000000  0.6666666700000000  0.1053013400000000   0.3333333300000000  0.6666666700000000  0.3158359000000000vasp-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