# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a210f95-73e7-43fa-90db-45943888fdc5/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 Cd(In2I3)2 / P4/mnc (128) / materials id 616218](https://mdr.nims.go.jp/datasets/43ed51f5-cfea-4dc4-9391-8606a5d50e67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</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 In I   1.0     8.7872224699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7872224699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6340098899999997 Cd In I   2   8  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8604095000000000  0.6395905000000000  0.7500000000000000   0.8604095000000000  0.6395905000000000  0.2500000000000000   0.6395905000000000  0.1395905000000000  0.7500000000000000   0.6395905000000000  0.1395905000000000  0.2500000000000000   0.1395905000000000  0.3604095000000000  0.2500000000000000   0.1395905000000000  0.3604095000000000  0.7500000000000000   0.3604095000000000  0.8604095000000000  0.2500000000000000   0.3604095000000000  0.8604095000000000  0.7500000000000000   0.8477005200000001  0.3101827600000000  0.0000000000000000   0.1522994800000000  0.6898172400000000  0.0000000000000000   0.6898172400000000  0.8477005200000001  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2956724100000000   0.1898172400000000  0.6522994799999999  0.5000000000000000   0.6522994799999999  0.8101827600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7043275900000000   0.5000000000000000  0.5000000000000000  0.2043275900000000   0.8101827600000000  0.3477005200000000  0.5000000000000000   0.3477005200000000  0.1898172400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7956724100000000   0.3101827600000000  0.1522994800000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000