# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71ee50a6-b97e-45a7-9ccd-9205af59018c/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 571516](https://mdr.nims.go.jp/datasets/717d93a4-0407-4474-98bb-46cfb0ab7446)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</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     4.2219490200000003    0.0000000000000000    0.0000000000000000    -2.1109745200000001    3.6563151199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  109.5547240199999948 Cd I  16  32Direct   0.3333333300000000  0.6666666700000000  0.4531250100000000   0.6666666700000000  0.3333333300000000  0.1406176000000000   0.3333333300000000  0.6666666700000000  0.2031140100000000   0.3333333300000000  0.6666666700000000  0.7031349600000000   0.0000000000000000  0.0000000000000000  0.8906303700000000   0.0000000000000000  0.0000000000000000  0.7656348800000000   0.6666666700000000  0.3333333300000000  0.0156416200000000   0.6666666700000000  0.3333333300000000  0.3906306700000000   0.6666666700000000  0.3333333300000000  0.6406324200000000   0.3333333300000000  0.6666666700000000  0.5781221500000000   0.3333333300000000  0.6666666700000000  0.0781225300000000   0.6666666700000000  0.3333333300000000  0.5156295600000000   0.3333333300000000  0.6666666700000000  0.9531385500000000   0.6666666700000000  0.3333333300000000  0.2656161800000000   0.3333333300000000  0.6666666700000000  0.3281154200000000   0.3333333300000000  0.6666666700000000  0.8281431299999999   0.6666666700000000  0.3333333300000000  0.9061901700000000   0.3333333300000000  0.6666666700000000  0.0312001700000000   0.0000000000000000  0.0000000000000000  0.5625567400000000   0.3333333300000000  0.6666666700000000  0.5311889200000000   0.6666666700000000  0.3333333300000000  0.2186736400000000   0.0000000000000000  0.0000000000000000  0.3125518200000000   0.6666666700000000  0.3333333300000000  0.7811958500000000   0.0000000000000000  0.0000000000000000  0.4375602500000000   0.6666666700000000  0.3333333300000000  0.9687011600000000   0.0000000000000000  0.0000000000000000  0.9375728700000000   0.3333333300000000  0.6666666700000000  0.1561762300000000   0.0000000000000000  0.0000000000000000  0.6875730300000000   0.6666666700000000  0.3333333300000000  0.3436769000000000   0.6666666700000000  0.3333333300000000  0.8437054300000000   0.0000000000000000  0.0000000000000000  0.1250531900000000   0.6666666700000000  0.3333333300000000  0.7186936500000001   0.6666666700000000  0.3333333300000000  0.0936813100000000   0.0000000000000000  0.0000000000000000  0.3750660200000000   0.0000000000000000  0.0000000000000000  0.1875494900000000   0.3333333300000000  0.6666666700000000  0.8750684700000000   0.6666666700000000  0.3333333300000000  0.5936811900000001   0.0000000000000000  0.0000000000000000  0.0625573000000000   0.0000000000000000  0.0000000000000000  0.6250676900000001   0.3333333300000000  0.6666666700000000  0.7500730100000000   0.0000000000000000  0.0000000000000000  0.8125808900000000   0.3333333300000000  0.6666666700000000  0.2811745300000000   0.3333333300000000  0.6666666700000000  0.4061895700000000   0.0000000000000000  0.0000000000000000  0.5000655800000000   0.6666666700000000  0.3333333300000000  0.4686850700000000   0.0000000000000000  0.0000000000000000  0.0000783100000000   0.3333333300000000  0.6666666700000000  0.6561913300000000   0.0000000000000000  0.0000000000000000  0.2500512000000000vasp-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