# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6120fac-ba14-4773-bf9c-b48dbd5cd9da/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 570492](https://mdr.nims.go.jp/datasets/1b4dc7b9-e706-4642-993d-9e68590eab74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  13</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  26</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     4.2218141200000003    0.0000000000000000    0.0000000000000000    -2.1109070600000002    3.6561982700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   89.0375124800000037 Cd I  13  26Direct   0.0000000000000000  0.0000000000000000  0.7114391799999999   0.3333333300000000  0.6666666700000000  0.8654039700000000   0.0000000000000000  0.0000000000000000  0.1731277400000000   0.0000000000000000  0.0000000000000000  0.4038469300000000   0.0000000000000000  0.0000000000000000  0.3269012700000000   0.3333333300000000  0.6666666700000000  0.9424021700000000   0.0000000000000000  0.0000000000000000  0.7884500500000000   0.3333333300000000  0.6666666700000000  0.4807184000000000   0.3333333300000000  0.6666666700000000  0.0962504500000000   0.3333333300000000  0.6666666700000000  0.6344896200000000   0.3333333300000000  0.6666666700000000  0.2499977000000000   0.0000000000000000  0.0000000000000000  0.5575922500000000   0.0000000000000000  0.0000000000000000  0.0193457100000000   0.6666666700000000  0.3333333300000000  0.8076032900000000   0.0000000000000000  0.0000000000000000  0.9232578700000000   0.3333333300000000  0.6666666700000000  0.5384485800000001   0.3333333300000000  0.6666666700000000  0.3077549000000000   0.6666666700000000  0.3333333300000000  0.6536436800000001   0.3333333300000000  0.6666666700000000  0.1539840200000000   0.6666666700000000  0.3333333300000000  0.3460534000000000   0.6666666700000000  0.3333333300000000  0.8845585100000000   0.6666666700000000  0.3333333300000000  0.0384977200000000   0.6666666700000000  0.3333333300000000  0.9615538400000000   0.0000000000000000  0.0000000000000000  0.2308544800000000   0.0000000000000000  0.0000000000000000  0.0771070800000000   0.3333333300000000  0.6666666700000000  0.7693061000000000   0.3333333300000000  0.6666666700000000  0.6922905699999999   0.6666666700000000  0.3333333300000000  0.4229978500000000   0.0000000000000000  0.0000000000000000  0.8462566400000000   0.6666666700000000  0.3333333300000000  0.2691496600000000   0.3333333300000000  0.6666666700000000  0.0002006400000000   0.6666666700000000  0.3333333300000000  0.1154023500000000   0.6666666700000000  0.3333333300000000  0.1922780700000000   0.6666666700000000  0.3333333300000000  0.7305934000000001   0.0000000000000000  0.0000000000000000  0.4615753700000000   0.0000000000000000  0.0000000000000000  0.6153446600000000   0.6666666700000000  0.3333333300000000  0.5767454800000000   0.3333333300000000  0.6666666700000000  0.3847050400000000   0.6666666700000000  0.3333333300000000  0.4998714300000000vasp-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