# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/474cc2d0-0e37-483c-9d8f-5d220340fa74/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 680196](https://mdr.nims.go.jp/datasets/5ca2404a-174a-4b94-bf3d-8fde3592474c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  29</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  58</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     4.2217607199999998    0.0000000000000000    0.0000000000000000    -2.1108803699999998    3.6561520399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000  198.5638328000000001 Cd I  29  58Direct   0.3333333300000000  0.6666666700000000  0.5603450500000000   0.6666666700000000  0.3333333300000000  0.5258730100000000   0.6666666700000000  0.3333333300000000  0.0086253200000000   0.6666666700000000  0.3333333300000000  0.9051829500000000   0.3333333300000000  0.6666666700000000  0.6292987200000000   0.3333333300000000  0.6666666700000000  0.7327552399999999   0.3333333300000000  0.6666666700000000  0.4568801800000000   0.3333333300000000  0.6666666700000000  0.8707054700000000   0.6666666700000000  0.3333333300000000  0.5948228700000000   0.3333333300000000  0.6666666700000000  0.4913948700000000   0.3333333300000000  0.6666666700000000  0.9396501300000000   0.6666666700000000  0.3333333300000000  0.4224015900000000 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0.0000000000000000  0.0000000000000000  0.6552095700000000   0.0000000000000000  0.0000000000000000  0.8621163500000000   0.6666666700000000  0.3333333300000000  0.9827244000000001   0.3333333300000000  0.6666666700000000  0.3620429600000000   0.0000000000000000  0.0000000000000000  0.1034666200000000   0.0000000000000000  0.0000000000000000  0.8965943800000000   0.6666666700000000  0.3333333300000000  0.2241106200000000   0.6666666700000000  0.3333333300000000  0.3965125900000000   0.0000000000000000  0.0000000000000000  0.2758785900000000   0.0000000000000000  0.0000000000000000  0.4138134000000000   0.6666666700000000  0.3333333300000000  0.2930500600000000   0.3333333300000000  0.6666666700000000  0.2585787300000000   0.3333333300000000  0.6666666700000000  0.8447990300000000   0.3333333300000000  0.6666666700000000  0.4309858700000000   0.0000000000000000  0.0000000000000000  0.5517568900000001   0.0000000000000000  0.0000000000000000  0.3793402800000000   0.0000000000000000  0.0000000000000000  0.0689947700000000   0.6666666700000000  0.3333333300000000  0.0516917500000000   0.6666666700000000  0.3333333300000000  0.6723831900000000   0.6666666700000000  0.3333333300000000  0.8103079800000000   0.0000000000000000  0.0000000000000000  0.1379766300000000   0.0000000000000000  0.0000000000000000  0.1724634300000000   0.0000000000000000  0.0000000000000000  0.7931341199999999   0.0000000000000000  0.0000000000000000  0.0000366300000000   0.0000000000000000  0.0000000000000000  0.7586503300000000   0.0000000000000000  0.0000000000000000  0.7241668200000000vasp-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