# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b183e8ae-f1f0-4754-99bb-377debb59db3/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 680153](https://mdr.nims.go.jp/datasets/d7943b88-9c42-4e52-933c-c2223b1a9c4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  42</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     4.2217683099999999    0.0000000000000000    0.0000000000000000    -2.1108841500000000    3.6561586099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  143.8264489599999933 Cd I  21  42Direct   0.3333333300000000  0.6666666700000000  0.5357102899999999   0.6666666700000000  0.3333333300000000  0.5833380800000000   0.6666666700000000  0.3333333300000000  0.0119068400000000   0.3333333300000000  0.6666666700000000  0.1071368000000000   0.6666666700000000  0.3333333300000000  0.8690516300000000   0.6666666700000000  0.3333333300000000  0.7262011400000000   0.3333333300000000  0.6666666700000000  0.4880946700000000   0.6666666700000000  0.3333333300000000  0.8214331699999999   0.3333333300000000  0.6666666700000000  0.3452414200000000   0.6666666700000000  0.3333333300000000  0.1547609200000000   0.3333333300000000  0.6666666700000000  0.7738302400000000   0.3333333300000000  0.6666666700000000  0.6309559600000000   0.3333333300000000  0.6666666700000000  0.2023759600000000   0.3333333300000000  0.6666666700000000  0.6785727900000000   0.3333333300000000  0.6666666700000000  0.9166757600000000   0.6666666700000000  0.3333333300000000  0.2976195000000000   0.3333333300000000  0.6666666700000000  0.0595302400000000   0.3333333300000000  0.6666666700000000  0.3928533000000000   0.6666666700000000  0.3333333300000000  0.4404725400000000   0.3333333300000000  0.6666666700000000  0.2499913800000000   0.3333333300000000  0.6666666700000000  0.9642763800000000   0.6666666700000000  0.3333333300000000  0.0713809900000000   0.0000000000000000  0.0000000000000000  0.0952819400000000   0.0000000000000000  0.0000000000000000  0.2381360800000000   0.0000000000000000  0.0000000000000000  0.1905195700000000   0.6666666700000000  0.3333333300000000  0.6904263100000000   0.0000000000000000  0.0000000000000000  0.5238548700000000   0.3333333300000000  0.6666666700000000  0.4523250400000000   0.0000000000000000  0.0000000000000000  0.8095766300000000   0.3333333300000000  0.6666666700000000  0.5951904700000000   0.6666666700000000  0.3333333300000000  0.7856829100000000   0.0000000000000000  0.0000000000000000  0.7143440100000000   0.0000000000000000  0.0000000000000000  0.7619727400000000   0.0000000000000000  0.0000000000000000  0.2857626500000000   0.6666666700000000  0.3333333300000000  0.6428068000000000   0.3333333300000000  0.6666666700000000  0.8332834700000000   0.0000000000000000  0.0000000000000000  0.6667172600000000   0.3333333300000000  0.6666666700000000  0.3094719800000000   0.0000000000000000  0.0000000000000000  0.4762378200000000   0.0000000000000000  0.0000000000000000  0.0476732300000000   0.0000000000000000  0.0000000000000000  0.1429043200000000   0.6666666700000000  0.3333333300000000  0.1189899200000000   0.0000000000000000  0.0000000000000000  0.8571960000000001   0.0000000000000000  0.0000000000000000  0.6190991400000000   0.6666666700000000  0.3333333300000000  0.9761296900000000   0.0000000000000000  0.0000000000000000  0.0000498700000000   0.0000000000000000  0.0000000000000000  0.9048190900000000   0.3333333300000000  0.6666666700000000  0.1666130400000000   0.6666666700000000  0.3333333300000000  0.9285260300000000   0.0000000000000000  0.0000000000000000  0.3809981400000000   0.6666666700000000  0.3333333300000000  0.2142264100000000   0.3333333300000000  0.6666666700000000  0.0237595300000000   0.0000000000000000  0.0000000000000000  0.3333844700000000   0.3333333300000000  0.6666666700000000  0.7380540700000000   0.6666666700000000  0.3333333300000000  0.2618449100000000   0.6666666700000000  0.3333333300000000  0.3570921400000000   0.6666666700000000  0.3333333300000000  0.4047065400000000   0.6666666700000000  0.3333333300000000  0.4999453700000000   0.0000000000000000  0.0000000000000000  0.5714811799999999   0.3333333300000000  0.6666666700000000  0.8809050700000000   0.0000000000000000  0.0000000000000000  0.4286161800000000   0.0000000000000000  0.0000000000000000  0.9524214900000000   0.6666666700000000  0.3333333300000000  0.5475636900000000vasp-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