# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49c9bde6-a2d9-4500-b57b-b76a55a09de1/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 680148](https://mdr.nims.go.jp/datasets/6afe8ef4-3099-4572-8ea8-67fd781704c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  40</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     4.2216885700000004    0.0000000000000000    0.0000000000000000    -2.1108442900000002    3.6560895499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  136.9547465599999896 Cd I  20  40Direct   0.3333333300000000  0.6666666700000000  0.0125133900000000   0.0000000000000000  0.0000000000000000  0.8124927000000000   0.0000000000000000  0.0000000000000000  0.1124942200000000   0.0000000000000000  0.0000000000000000  0.4124995500000000   0.0000000000000000  0.0000000000000000  0.6125054800000000   0.0000000000000000  0.0000000000000000  0.9625137200000000   0.6666666700000000  0.3333333300000000  0.6624990800000000   0.0000000000000000  0.0000000000000000  0.0624885800000000   0.0000000000000000  0.0000000000000000  0.1625113000000000   0.0000000000000000  0.0000000000000000  0.5124978700000000   0.6666666700000000  0.3333333300000000  0.4624958400000000   0.6666666700000000  0.3333333300000000  0.3624922900000000   0.6666666700000000  0.3333333300000000  0.2624911100000000   0.6666666700000000  0.3333333300000000  0.7624958600000000   0.6666666700000000  0.3333333300000000  0.8624952100000001   0.0000000000000000  0.0000000000000000  0.3124883600000000   0.0000000000000000  0.0000000000000000  0.7124957500000000   0.0000000000000000  0.0000000000000000  0.2125131600000000   0.0000000000000000  0.0000000000000000  0.9124940800000000   0.6666666700000000  0.3333333300000000  0.5624995800000000   0.6666666700000000  0.3333333300000000  0.0500406400000000   0.0000000000000000  0.0000000000000000  0.7500482600000000   0.3333333300000000  0.6666666700000000  0.5249505900000000   0.6666666700000000  0.3333333300000000  0.9500657100000000   0.3333333300000000  0.6666666700000000  0.2249640000000000   0.0000000000000000  0.0000000000000000  0.4500480300000000   0.6666666700000000  0.3333333300000000  0.8000438100000000   0.6666666700000000  0.3333333300000000  0.1500642400000000   0.3333333300000000  0.6666666700000000  0.8249449799999999   0.3333333300000000  0.6666666700000000  0.6749502600000000   0.3333333300000000  0.6666666700000000  0.3249408800000000   0.0000000000000000  0.0000000000000000  0.3500446100000000   0.6666666700000000  0.3333333300000000  0.3000395600000000   0.3333333300000000  0.6666666700000000  0.9749659600000000   0.3333333300000000  0.6666666700000000  0.4749478700000000   0.6666666700000000  0.3333333300000000  0.1000473800000000   0.3333333300000000  0.6666666700000000  0.7749471400000000   0.3333333300000000  0.6666666700000000  0.7249482600000000   0.6666666700000000  0.3333333300000000  0.4000512700000000   0.3333333300000000  0.6666666700000000  0.8749458700000000   0.3333333300000000  0.6666666700000000  0.3749441700000000   0.3333333300000000  0.6666666700000000  0.1749609600000000   0.3333333300000000  0.6666666700000000  0.2749420700000000   0.6666666700000000  0.3333333300000000  0.9000448300000000   0.0000000000000000  0.0000000000000000  0.0249622200000000   0.3333333300000000  0.6666666700000000  0.4249512700000000   0.6666666700000000  0.3333333300000000  0.0000650300000000   0.3333333300000000  0.6666666700000000  0.6249576200000000   0.6666666700000000  0.3333333300000000  0.2000672400000000   0.0000000000000000  0.0000000000000000  0.5500518700000000   0.6666666700000000  0.3333333300000000  0.6000571800000001   0.3333333300000000  0.6666666700000000  0.0749372000000000   0.0000000000000000  0.0000000000000000  0.8500483400000001   0.3333333300000000  0.6666666700000000  0.5749511000000000   0.6666666700000000  0.3333333300000000  0.5000496500000000   0.6666666700000000  0.3333333300000000  0.7000471800000000   0.3333333300000000  0.6666666700000000  0.1249445000000000   0.0000000000000000  0.0000000000000000  0.6500518100000000   0.3333333300000000  0.6666666700000000  0.9249449400000000   0.0000000000000000  0.0000000000000000  0.2500444200000000vasp-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