# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7f6557e-948c-41a5-ac51-d94af76cd243/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 TlBr / Cmcm (63) / materials id 568949](https://mdr.nims.go.jp/datasets/43370221-7615-4cd9-bc94-010fd7ab7741)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 = 308.168900     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 Tl Br   1.0     4.3120476999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0937596999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8526929200000000 Tl Br   4   4Direct   0.0000000000000000  0.1082886000000000  0.7500000000000000   0.5000000000000000  0.3917114000000000  0.2500000000000000   0.5000000000000000  0.6082886000000001  0.7500000000000000   0.0000000000000000  0.8917114000000000  0.2500000000000000   0.5000000000000000  0.1363461900000000  0.2500000000000000   0.0000000000000000  0.3636538100000000  0.7500000000000000   0.0000000000000000  0.6363461900000000  0.2500000000000000   0.5000000000000000  0.8636538100000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     4     2     4 0.000 0.000 0.000