# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32114854-3464-410c-9ea1-b3be20ad9017/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 TlFeBr4 / Pnna (52) / materials id 29423](https://mdr.nims.go.jp/datasets/1e1ae024-e102-4034-bfc7-35f93eddf69d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 381.209400     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 Fe Br Tl   1.0     7.5355502400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7990627099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5882744399999993 Fe Br Tl   4  16   4Direct   0.7500000000000000  0.0000000000000000  0.8205490100000000   0.2500000000000000  0.5000000000000000  0.3205490100000000   0.2500000000000000  0.0000000000000000  0.1794509900000000   0.7500000000000000  0.5000000000000000  0.6794509900000000   0.4841885900000000  0.4638900800000000  0.1811606800000000   0.0158114100000000  0.9638900800000000  0.3188393200000000   0.0158114100000000  0.5361099200000000  0.1811606800000000   0.4841885900000000  0.0361099200000000  0.3188393200000000   0.6433251099999999  0.1761974800000000  0.9448973700000000   0.6433251099999999  0.3238025200000000  0.5551026299999999   0.8566748900000000  0.8238025200000000  0.9448973700000000   0.8566748900000000  0.6761974800000000  0.5551026299999999   0.3566748900000000  0.8238025200000000  0.0551026300000000   0.3566748900000000  0.6761974800000000  0.4448973700000000   0.1433251100000000  0.1761974800000000  0.0551026300000000   0.1433251100000000  0.3238025200000000  0.4448973700000000   0.9841885900000000  0.0361099200000000  0.6811606800000001   0.9841885900000000  0.4638900800000000  0.8188393200000000   0.5158114100000000  0.9638900800000000  0.6811606800000001   0.5158114100000000  0.5361099200000000  0.8188393200000000   0.8083636000000000  0.2500000000000000  0.2500000000000000   0.6916363999999999  0.7500000000000000  0.2500000000000000   0.1916364000000000  0.7500000000000000  0.7500000000000000   0.3083636000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     3     2     2 0.000 0.000 0.000