# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/703615c0-5cb9-4f40-b845-b3e94c07390c/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 Tl3BiCl6 / P4_2/m (84) / materials id 980659](https://mdr.nims.go.jp/datasets/b622f7ec-5870-4cfb-80b5-ebb0ceb24e49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl Bi Cl   1.0     8.8469110999999998    0.0000000200000000    0.0000000000000000    -0.0000000200000000    8.8469110999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3585148599999997 Tl Bi Cl   6   2  12Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0731178900000000  0.2695268300000000  0.0000000000000000   0.9268821100000000  0.7304731700000000  0.0000000000000000   0.7304731700000000  0.0731178900000000  0.5000000000000000   0.2695268300000000  0.9268821100000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2063562300000000  0.5618116900000000  0.2411438900000000   0.7936437700000000  0.4381883100000000  0.2411438900000000   0.4381883100000000  0.2063562300000000  0.7411438900000000   0.5618116900000000  0.7936437700000000  0.7411438900000000   0.7936437700000000  0.4381883100000000  0.7588561100000000   0.2063562300000000  0.5618116900000000  0.7588561100000000   0.5618116900000000  0.7936437700000000  0.2588561100000000   0.4381883100000000  0.2063562300000000  0.2588561100000000   0.0604892100000000  0.2011706100000000  0.5000000000000000   0.9395107900000000  0.7988293900000000  0.5000000000000000   0.7988293900000000  0.0604892100000000  0.0000000000000000   0.2011706100000000  0.9395107900000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3 0.000 0.000 0.000