# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6803eea1-e57f-47b5-9f01-3a47d953e63c/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 669340](https://mdr.nims.go.jp/datasets/ce13184c-ef44-46a8-9155-797ac030a761)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  28</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     4.2218991199999998    0.0000000000000000    0.0000000000000000    -2.1109495599999999    3.6562719000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.8512275300000027 Cd I  14  28Direct   0.3333333300000000  0.6666666700000000  0.8035718300000000   0.6666666700000000  0.3333333300000000  0.1607206400000000   0.3333333300000000  0.6666666700000000  0.9464335699999999   0.6666666700000000  0.3333333300000000  0.5892901100000000   0.3333333300000000  0.6666666700000000  0.0892908200000000   0.0000000000000000  0.0000000000000000  0.7321452399999999   0.3333333300000000  0.6666666700000000  0.6607143100000000   0.6666666700000000  0.3333333300000000  0.3035712500000000   0.6666666700000000  0.3333333300000000  0.0178633400000000   0.6666666700000000  0.3333333300000000  0.4464288700000000   0.3333333300000000  0.6666666700000000  0.5178576200000000   0.3333333300000000  0.6666666700000000  0.3749921500000000   0.0000000000000000  0.0000000000000000  0.8749955800000000   0.3333333300000000  0.6666666700000000  0.2321433700000000   0.0000000000000000  0.0000000000000000  0.9286429000000000   0.0000000000000000  0.0000000000000000  0.6429278100000000   0.0000000000000000  0.0000000000000000  0.2143537200000000   0.3333333300000000  0.6666666700000000  0.1785038800000000   0.6666666700000000  0.3333333300000000  0.3927766800000000   0.0000000000000000  0.0000000000000000  0.0715009700000000   0.3333333300000000  0.6666666700000000  0.4642133700000000   0.6666666700000000  0.3333333300000000  0.8213581500000000   0.6666666700000000  0.3333333300000000  0.5356421200000000   0.6666666700000000  0.3333333300000000  0.1070754600000000   0.6666666700000000  0.3333333300000000  0.8927820900000000   0.6666666700000000  0.3333333300000000  0.9642203800000000   0.3333333300000000  0.6666666700000000  0.3213551800000000   0.6666666700000000  0.3333333300000000  0.2499280700000000   0.0000000000000000  0.0000000000000000  0.1429311500000000   0.0000000000000000  0.0000000000000000  0.5715006100000000   0.0000000000000000  0.0000000000000000  0.3572029300000000   0.0000000000000000  0.0000000000000000  0.0000739800000000   0.0000000000000000  0.0000000000000000  0.7857843500000000   0.0000000000000000  0.0000000000000000  0.2857817700000000   0.3333333300000000  0.6666666700000000  0.8572090999999999   0.6666666700000000  0.3333333300000000  0.6784976400000000   0.3333333300000000  0.6666666700000000  0.0356473900000000   0.0000000000000000  0.0000000000000000  0.5000682300000000   0.6666666700000000  0.3333333300000000  0.7499316700000001   0.3333333300000000  0.6666666700000000  0.7143588100000000   0.0000000000000000  0.0000000000000000  0.4286387700000000   0.3333333300000000  0.6666666700000000  0.6070741800000000vasp-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