# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e326643-e99b-4d9c-87b4-3c58e8e48f5b/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 680047](https://mdr.nims.go.jp/datasets/d6508557-e84d-4f23-a897-4253cfe31db5)

## 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     4.2218974500000002    0.0000000000000000    0.0000000000000000    -2.1109487300000001    3.6562704500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   95.8815026500000016 Cd I  14  28Direct   0.0000000000000000  0.0000000000000000  0.3035692600000000   0.0000000000000000  0.0000000000000000  0.9464204200000000   0.0000000000000000  0.0000000000000000  0.1607279500000000   0.0000000000000000  0.0000000000000000  0.6607231300000000   0.0000000000000000  0.0000000000000000  0.4464065300000000   0.0000000000000000  0.0000000000000000  0.5892649999999999   0.3333333300000000  0.6666666700000000  0.2321546300000000   0.3333333300000000  0.6666666700000000  0.7321411600000001   0.0000000000000000  0.0000000000000000  0.0178772300000000   0.3333333300000000  0.6666666700000000  0.5178268800000000   0.0000000000000000  0.0000000000000000  0.8035667600000000   0.3333333300000000  0.6666666700000000  0.0893015200000000   0.3333333300000000  0.6666666700000000  0.3749848600000000   0.3333333300000000  0.6666666700000000  0.8749924500000000   0.0000000000000000  0.0000000000000000  0.0715243000000000   0.3333333300000000  0.6666666700000000  0.9286415200000000   0.3333333300000000  0.6666666700000000  0.6429477699999999   0.6666666700000000  0.3333333300000000  0.5356142300000000   0.6666666700000000  0.3333333300000000  0.1785141300000000   0.6666666700000000  0.3333333300000000  0.1070873700000000   0.6666666700000000  0.3333333300000000  0.4641936100000000   0.6666666700000000  0.3333333300000000  0.8213535600000000   0.3333333300000000  0.6666666700000000  0.2857923100000000   0.3333333300000000  0.6666666700000000  0.7857901899999999   0.6666666700000000  0.3333333300000000  0.3213555900000000   0.6666666700000000  0.3333333300000000  0.6070506700000000   0.3333333300000000  0.6666666700000000  0.1429505700000000   0.6666666700000000  0.3333333300000000  0.9642061900000000   0.3333333300000000  0.6666666700000000  0.0001014200000000   0.0000000000000000  0.0000000000000000  0.8572152800000000   0.6666666700000000  0.3333333300000000  0.6785089500000000   0.0000000000000000  0.0000000000000000  0.7143640800000000   0.0000000000000000  0.0000000000000000  0.2143766900000000   0.6666666700000000  0.3333333300000000  0.0356630000000000   0.6666666700000000  0.3333333300000000  0.8927789400000000   0.6666666700000000  0.3333333300000000  0.2499401600000000   0.0000000000000000  0.0000000000000000  0.3572074500000000   0.6666666700000000  0.3333333300000000  0.3927718100000000   0.0000000000000000  0.0000000000000000  0.5000502400000000   0.3333333300000000  0.6666666700000000  0.5714853000000000   0.3333333300000000  0.6666666700000000  0.4286293100000000   0.6666666700000000  0.3333333300000000  0.7499275300000000vasp-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