# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ebb787e-e12a-46b9-bf6b-eeb01556e0bb/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 680146](https://mdr.nims.go.jp/datasets/7a63e641-09d8-4251-b676-ed9b88e1c4b3)

## 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     4.2218315100000003    0.0000000000000000    0.0000000000000000    -2.1109157500000002    3.6562133399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  130.1216841099999897 Cd I  19  38Direct   0.3333333300000000  0.6666666700000000  0.5394607499999999   0.0000000000000000  0.0000000000000000  0.7499842200000000   0.3333333300000000  0.6666666700000000  0.4342264100000000   0.3333333300000000  0.6666666700000000  0.6973554800000000   0.0000000000000000  0.0000000000000000  0.0657993500000000   0.0000000000000000  0.0000000000000000  0.4868370700000000   0.3333333300000000  0.6666666700000000  0.0131712700000000   0.3333333300000000  0.6666666700000000  0.1184276200000000   0.3333333300000000  0.6666666700000000  0.5921006900000000   0.0000000000000000  0.0000000000000000  0.6447324700000000   0.3333333300000000  0.6666666700000000  0.2763143200000000   0.0000000000000000  0.0000000000000000  0.3815978000000000   0.3333333300000000  0.6666666700000000  0.8552890000000000   0.0000000000000000  0.0000000000000000  0.1710513500000000   0.0000000000000000  0.0000000000000000  0.9078891000000000   0.0000000000000000  0.0000000000000000  0.3289384900000000   0.3333333300000000  0.6666666700000000  0.2236603100000000   0.0000000000000000  0.0000000000000000  0.9605428000000000   0.0000000000000000  0.0000000000000000  0.8026566200000000   0.0000000000000000  0.0000000000000000  0.7104551400000000   0.6666666700000000  0.3333333300000000  0.7368786700000001   0.6666666700000000  0.3333333300000000  0.8421830600000000   0.6666666700000000  0.3333333300000000  0.4737315800000000   0.0000000000000000  0.0000000000000000  0.0262714700000000   0.6666666700000000  0.3333333300000000  0.9474373500000000   0.0000000000000000  0.0000000000000000  0.4473261500000000   0.6666666700000000  0.3333333300000000  0.2632091500000000   0.6666666700000000  0.3333333300000000  0.7895505000000000   0.6666666700000000  0.3333333300000000  0.0526935000000000   0.0000000000000000  0.0000000000000000  0.8683882600000000   0.3333333300000000  0.6666666700000000  0.9209868100000000   0.0000000000000000  0.0000000000000000  0.1315277600000000   0.6666666700000000  0.3333333300000000  0.4211207400000000   0.3333333300000000  0.6666666700000000  0.9736445800000000   0.6666666700000000  0.3333333300000000  0.2105556300000000   0.3333333300000000  0.6666666700000000  0.6578321800000000   0.6666666700000000  0.3333333300000000  0.6842496700000000   0.3333333300000000  0.6666666700000000  0.0788998700000000   0.0000000000000000  0.0000000000000000  0.2367590400000000   0.6666666700000000  0.3333333300000000  0.8947843500000000   0.0000000000000000  0.0000000000000000  0.5525589600000000   0.3333333300000000  0.6666666700000000  0.3946997200000000   0.3333333300000000  0.6666666700000000  0.8157582600000000   0.6666666700000000  0.3333333300000000  0.0000657600000000   0.6666666700000000  0.3333333300000000  0.3684922000000000   0.6666666700000000  0.3333333300000000  0.5263553100000000   0.3333333300000000  0.6666666700000000  0.3420366700000000   0.0000000000000000  0.0000000000000000  0.6052018299999999   0.3333333300000000  0.6666666700000000  0.1841512900000000   0.3333333300000000  0.6666666700000000  0.7630836400000001   0.6666666700000000  0.3333333300000000  0.5789960000000001   0.6666666700000000  0.3333333300000000  0.6316268899999999   0.3333333300000000  0.6666666700000000  0.4999366500000000   0.6666666700000000  0.3333333300000000  0.1579456000000000   0.0000000000000000  0.0000000000000000  0.2894153600000000   0.6666666700000000  0.3333333300000000  0.1053217000000000   0.6666666700000000  0.3333333300000000  0.3158335600000000vasp-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