# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79d8e1c7-a66a-47aa-a626-4894c7c0fee4/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 680046](https://mdr.nims.go.jp/datasets/e3e4ace6-4b92-4338-995d-f780179c9876)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  28</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     4.2219127500000004    0.0000000000000000    0.0000000000000000    -2.1109563699999998    3.6562836900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.8611489599999942 Cd I  14  28Direct   0.0000000000000000  0.0000000000000000  0.5178372900000000   0.6666666700000000  0.3333333300000000  0.3035745100000000   0.6666666700000000  0.3333333300000000  0.9464279400000000   0.6666666700000000  0.3333333300000000  0.1607145300000000   0.0000000000000000  0.0000000000000000  0.2321546000000000   0.0000000000000000  0.0000000000000000  0.6607034600000000   0.6666666700000000  0.3333333300000000  0.7321363000000001   0.6666666700000000  0.3333333300000000  0.0178639000000000   0.6666666700000000  0.3333333300000000  0.8035705800000000   0.6666666700000000  0.3333333300000000  0.5892804400000000   0.6666666700000000  0.3333333300000000  0.4464215700000000   0.0000000000000000  0.0000000000000000  0.0892873200000000   0.0000000000000000  0.0000000000000000  0.3749954700000000   0.0000000000000000  0.0000000000000000  0.8749927900000000   0.6666666700000000  0.3333333300000000  0.0715068700000000   0.0000000000000000  0.0000000000000000  0.9286454200000001   0.3333333300000000  0.6666666700000000  0.5356277100000000   0.3333333300000000  0.6666666700000000  0.1785039700000000   0.3333333300000000  0.6666666700000000  0.1070768300000000   0.3333333300000000  0.6666666700000000  0.4642108600000000   0.0000000000000000  0.0000000000000000  0.7143533200000001   0.0000000000000000  0.0000000000000000  0.2857935800000000   0.6666666700000000  0.3333333300000000  0.6429229200000000   0.0000000000000000  0.0000000000000000  0.7857927099999999   0.3333333300000000  0.6666666700000000  0.3213633200000000   0.3333333300000000  0.6666666700000000  0.6070704700000000   0.0000000000000000  0.0000000000000000  0.1429335400000000   0.3333333300000000  0.6666666700000000  0.8213592300000000   0.3333333300000000  0.6666666700000000  0.9642156500000000   0.0000000000000000  0.0000000000000000  0.0000855400000000   0.6666666700000000  0.3333333300000000  0.8572127700000001   0.3333333300000000  0.6666666700000000  0.6784926499999999   0.6666666700000000  0.3333333300000000  0.2143736500000000   0.3333333300000000  0.6666666700000000  0.0356529000000000   0.3333333300000000  0.6666666700000000  0.8927823900000000   0.3333333300000000  0.6666666700000000  0.2499436000000000   0.6666666700000000  0.3333333300000000  0.3572144000000000   0.3333333300000000  0.6666666700000000  0.3927850600000000   0.6666666700000000  0.3333333300000000  0.5000566300000000   0.0000000000000000  0.0000000000000000  0.5714993500000001   0.0000000000000000  0.0000000000000000  0.4286400900000000   0.3333333300000000  0.6666666700000000  0.7499238300000000vasp-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