# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fad6a254-5de5-43d8-940a-70b1b77e1557/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 680133](https://mdr.nims.go.jp/datasets/dab339c1-9d6e-4fc7-a7a1-a471b85bba1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  17</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  34</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     4.2218593300000000    0.0000000000000000    0.0000000000000000    -2.1109296600000000    3.6562374300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000  116.4012035899999944 Cd I  17  34Direct   0.0000000000000000  0.0000000000000000  0.4852942300000000   0.0000000000000000  0.0000000000000000  0.7794287700000000   0.3333333300000000  0.6666666700000000  0.6617544900000000   0.0000000000000000  0.0000000000000000  0.1911619400000000   0.3333333300000000  0.6666666700000000  0.5441136100000000   0.0000000000000000  0.0000000000000000  0.7205960700000000   0.3333333300000000  0.6666666700000000  0.9558800900000000   0.0000000000000000  0.0000000000000000  0.8970507700000000   0.0000000000000000  0.0000000000000000  0.4264724400000000   0.3333333300000000  0.6666666700000000  0.8382375600000000   0.0000000000000000  0.0000000000000000  0.1323551300000000   0.0000000000000000  0.0000000000000000  0.0147161500000000   0.0000000000000000  0.0000000000000000  0.3088058100000000   0.3333333300000000  0.6666666700000000  0.0735241300000000   0.3333333300000000  0.6666666700000000  0.2499892100000000   0.3333333300000000  0.6666666700000000  0.3676455800000000   0.0000000000000000  0.0000000000000000  0.6029365099999999   0.3333333300000000  0.6666666700000000  0.4118272200000000   0.6666666700000000  0.3333333300000000  0.3234569200000000   0.6666666700000000  0.3333333300000000  0.4411217800000000   0.6666666700000000  0.3333333300000000  0.5587640000000000   0.0000000000000000  0.0000000000000000  0.9412356300000000   0.3333333300000000  0.6666666700000000  0.7059502500000000   0.6666666700000000  0.3333333300000000  0.1470040400000000   0.0000000000000000  0.0000000000000000  0.3530014800000000   0.0000000000000000  0.0000000000000000  0.6471106700000000   0.3333333300000000  0.6666666700000000  0.2941618300000000   0.3333333300000000  0.6666666700000000  0.8824068600000000   0.6666666700000000  0.3333333300000000  0.9705311200000000   0.6666666700000000  0.3333333300000000  0.2058119200000000   0.3333333300000000  0.6666666700000000  0.4706528000000000   0.6666666700000000  0.3333333300000000  0.6764052300000001   0.3333333300000000  0.6666666700000000  0.1177098300000000   0.6666666700000000  0.3333333300000000  0.3822966300000000   0.0000000000000000  0.0000000000000000  0.0588804200000000   0.6666666700000000  0.3333333300000000  0.0293667600000000   0.3333333300000000  0.6666666700000000  0.7647872500000000   0.3333333300000000  0.6666666700000000  0.0000718200000000   0.0000000000000000  0.0000000000000000  0.5294705900000001   0.3333333300000000  0.6666666700000000  0.1765208900000000   0.6666666700000000  0.3333333300000000  0.6175871200000000   0.0000000000000000  0.0000000000000000  0.2353456200000000   0.6666666700000000  0.3333333300000000  0.9117013500000000   0.6666666700000000  0.3333333300000000  0.0881747500000000   0.6666666700000000  0.3333333300000000  0.7940782600000000   0.0000000000000000  0.0000000000000000  0.8235946700000000   0.3333333300000000  0.6666666700000000  0.5882931200000000   0.6666666700000000  0.3333333300000000  0.7352455099999999   0.6666666700000000  0.3333333300000000  0.2646397800000000   0.6666666700000000  0.3333333300000000  0.8528875600000000   0.6666666700000000  0.3333333300000000  0.4999437800000000vasp-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