# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab5352d5-b10a-418e-aec9-932c432821f3/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 CdInBr3 / Pnma (62) / materials id 505222](https://mdr.nims.go.jp/datasets/412a2f28-af27-40c4-8b4d-0742606f7ac1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 In Cd Br   1.0     9.2915147800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0734600399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0904197100000008 In Cd Br   4   4  12Direct   0.0537470900000000  0.2500000000000000  0.6771519200000000   0.9462529100000000  0.7500000000000000  0.3228480800000000   0.5537470900000000  0.2500000000000000  0.8228480800000000   0.4462529100000000  0.7500000000000000  0.1771519200000000   0.3310959800000000  0.2500000000000000  0.4439257600000000   0.6689040200000000  0.7500000000000000  0.5560742400000001   0.8310959800000000  0.2500000000000000  0.0560742400000000   0.1689040200000000  0.7500000000000000  0.9439257599999999   0.8384398900000000  0.2500000000000000  0.4913931000000000   0.1615601100000000  0.7500000000000000  0.5086069000000000   0.3384398900000000  0.2500000000000000  0.0086069000000000   0.6615601099999999  0.7500000000000000  0.9913931000000000   0.2075594400000000  0.2500000000000000  0.2835430100000000   0.7924405600000000  0.7500000000000000  0.7164569900000000   0.7075594400000000  0.2500000000000000  0.2164569900000000   0.2924405600000000  0.7500000000000000  0.7835430100000000   0.4770984000000000  0.2500000000000000  0.6065923799999999   0.5229016000000000  0.7500000000000000  0.3934076200000000   0.9770984000000000  0.2500000000000000  0.8934076200000000   0.0229016000000000  0.7500000000000000  0.1065923800000000vasp-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     5     1 0.000 0.000 0.000