# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e65bdc3a-66f3-47ec-8a6c-a0a360894e73/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 680116](https://mdr.nims.go.jp/datasets/2c794a7c-a172-4c0b-a10e-b8d165917ee4)

## 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     4.2217947400000000    0.0000000000000000    0.0000000000000000    -2.1108973799999999    3.6561815000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.8631615200000056 Cd I  14  28Direct   0.0000000000000000  0.0000000000000000  0.8035592900000000   0.0000000000000000  0.0000000000000000  0.5178444700000000   0.6666666700000000  0.3333333300000000  0.3035727700000000   0.6666666700000000  0.3333333300000000  0.1607146500000000   0.0000000000000000  0.0000000000000000  0.6607086000000000   0.0000000000000000  0.0000000000000000  0.2321495900000000   0.0000000000000000  0.0000000000000000  0.9464365300000001   0.6666666700000000  0.3333333300000000  0.7321353400000000   0.6666666700000000  0.3333333300000000  0.0178562500000000   0.6666666700000000  0.3333333300000000  0.5892801500000000   0.6666666700000000  0.3333333300000000  0.4464228500000000   0.0000000000000000  0.0000000000000000  0.0892854300000000   0.0000000000000000  0.0000000000000000  0.3749957700000000   0.0000000000000000  0.0000000000000000  0.8750000900000000   0.6666666700000000  0.3333333300000000  0.0715043700000000   0.3333333300000000  0.6666666700000000  0.5356343200000000   0.3333333300000000  0.6666666700000000  0.1785041800000000   0.3333333300000000  0.6666666700000000  0.1070749600000000   0.3333333300000000  0.6666666700000000  0.4642122600000000   0.6666666700000000  0.3333333300000000  0.7857768100000000   0.0000000000000000  0.0000000000000000  0.7143544200000000   0.0000000000000000  0.0000000000000000  0.2857922300000000   0.6666666700000000  0.3333333300000000  0.6429275000000000   0.3333333300000000  0.6666666700000000  0.3213620800000000   0.3333333300000000  0.6666666700000000  0.6070698600000000   0.0000000000000000  0.0000000000000000  0.1429337100000000   0.3333333300000000  0.6666666700000000  0.8213467000000000   0.3333333300000000  0.6666666700000000  0.9642247500000000   0.0000000000000000  0.0000000000000000  0.0000755200000000   0.6666666700000000  0.3333333300000000  0.8572205200000000   0.6666666700000000  0.3333333300000000  0.9286582300000000   0.3333333300000000  0.6666666700000000  0.6784979900000000   0.6666666700000000  0.3333333300000000  0.2143681800000000   0.3333333300000000  0.6666666700000000  0.0356459100000000   0.3333333300000000  0.6666666700000000  0.8927870500000000   0.3333333300000000  0.6666666700000000  0.2499387400000000   0.6666666700000000  0.3333333300000000  0.3572143500000000   0.3333333300000000  0.6666666700000000  0.3927851400000000   0.6666666700000000  0.3333333300000000  0.5000634600000000   0.0000000000000000  0.0000000000000000  0.5714990200000001   0.0000000000000000  0.0000000000000000  0.4286418000000000   0.3333333300000000  0.6666666700000000  0.7499241800000001vasp-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