# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c81cfe83-a2ab-4679-bd97-dfd3fbccd789/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 680172](https://mdr.nims.go.jp/datasets/da31df9f-ec0b-4b6a-9ba8-a0d647f1fc7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  22</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  44</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     4.2215528600000001    0.0000000000000000    0.0000000000000000    -2.1107764300000000    3.6559720200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  150.6924352300000010 Cd I  22  44Direct   0.0000000000000000  0.0000000000000000  0.2386280200000000   0.6666666700000000  0.3333333300000000  0.9204580700000000   0.6666666700000000  0.3333333300000000  0.8749986700000000   0.6666666700000000  0.3333333300000000  0.6931961400000000   0.3333333300000000  0.6666666700000000  0.1931836900000000   0.0000000000000000  0.0000000000000000  0.0113715800000000   0.6666666700000000  0.3333333300000000  0.7386434399999999   0.0000000000000000  0.0000000000000000  0.8295418100000000   0.6666666700000000  0.3333333300000000  0.3295391500000000   0.3333333300000000  0.6666666700000000  0.0568151000000000   0.0000000000000000  0.0000000000000000  0.3749926900000000   0.3333333300000000  0.6666666700000000  0.1477228300000000   0.6666666700000000  0.3333333300000000  0.5113671799999999   0.0000000000000000  0.0000000000000000  0.2840880600000000   0.0000000000000000  0.0000000000000000  0.9659065900000000   0.0000000000000000  0.0000000000000000  0.1022681900000000   0.6666666700000000  0.3333333300000000  0.5568284999999999   0.0000000000000000  0.0000000000000000  0.4204509900000000   0.0000000000000000  0.0000000000000000  0.6022708299999999   0.6666666700000000  0.3333333300000000  0.4659020800000000   0.0000000000000000  0.0000000000000000  0.7840863000000000   0.0000000000000000  0.0000000000000000  0.6477393000000000   0.6666666700000000  0.3333333300000000  0.8408572100000000   0.3333333300000000  0.6666666700000000  0.2273115100000000   0.3333333300000000  0.6666666700000000  0.5455123399999999   0.0000000000000000  0.0000000000000000  0.3408533900000000   0.3333333300000000  0.6666666700000000  0.4545858500000000   0.3333333300000000  0.6666666700000000  0.3636763400000000   0.3333333300000000  0.6666666700000000  0.6364229600000000   0.0000000000000000  0.0000000000000000  0.5226810399999999   0.3333333300000000  0.6666666700000000  0.3182225200000000   0.6666666700000000  0.3333333300000000  0.4317672600000000   0.0000000000000000  0.0000000000000000  0.7045082100000000   0.3333333300000000  0.6666666700000000  0.7273275500000000   0.3333333300000000  0.6666666700000000  0.9545898700000000   0.3333333300000000  0.6666666700000000  0.5909552800000000   0.6666666700000000  0.3333333300000000  0.0226865400000000   0.6666666700000000  0.3333333300000000  0.6135834900000000   0.3333333300000000  0.6666666700000000  0.4091351000000000   0.0000000000000000  0.0000000000000000  0.9317734300000000   0.6666666700000000  0.3333333300000000  0.2954032800000000   0.3333333300000000  0.6666666700000000  0.2727728200000000   0.0000000000000000  0.0000000000000000  0.7499587000000000   0.0000000000000000  0.0000000000000000  0.0455004800000000   0.3333333300000000  0.6666666700000000  0.8182266800000000   0.3333333300000000  0.6666666700000000  0.6818802700000000   0.6666666700000000  0.3333333300000000  0.3863055400000000   0.0000000000000000  0.0000000000000000  0.8863116400000000   0.0000000000000000  0.0000000000000000  0.1818698100000000   0.6666666700000000  0.3333333300000000  0.9772200400000000   0.0000000000000000  0.0000000000000000  0.4772143300000000   0.3333333300000000  0.6666666700000000  0.9091424500000000   0.3333333300000000  0.6666666700000000  0.0000578400000000   0.3333333300000000  0.6666666700000000  0.7727709899999999   0.6666666700000000  0.3333333300000000  0.7953984100000000   0.6666666700000000  0.3333333300000000  0.1590383700000000   0.3333333300000000  0.6666666700000000  0.8636819800000000   0.6666666700000000  0.3333333300000000  0.2044990900000000   0.3333333300000000  0.6666666700000000  0.0909524700000000   0.0000000000000000  0.0000000000000000  0.1364065500000000   0.3333333300000000  0.6666666700000000  0.5000523400000000   0.0000000000000000  0.0000000000000000  0.5681439100000000   0.6666666700000000  0.3333333300000000  0.0681312300000000   0.6666666700000000  0.3333333300000000  0.1135836800000000   0.6666666700000000  0.3333333300000000  0.6590554900000001   0.6666666700000000  0.3333333300000000  0.2499425000000000vasp-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