# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f910558b-33fb-4363-b429-c26c5a42694f/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 TlCl2 / I4_1/a (88) / materials id 27205](https://mdr.nims.go.jp/datasets/5fa387a6-908e-4671-af3c-0abe19a34834)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 = 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/POSCAR-unitcell Cl Tl   1.0     6.9361409900000002   -0.0000000300000000    0.0000000000000000     0.0000000300000000    6.9361409900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0909359599999995 Cl Tl  16   8Direct   0.7565614400000000  0.3297038000000000  0.1612992500000000   0.6702962000000000  0.2565614400000000  0.4112992500000000   0.3297038000000000  0.7434385600000000  0.4112992500000000   0.2434385600000000  0.6702962000000000  0.1612992500000000   0.2565614400000000  0.3297038000000000  0.5887007500000000   0.1702962000000000  0.2565614400000000  0.3387007500000000   0.8297038000000000  0.7434385600000000  0.3387007500000000   0.7434385600000000  0.6702962000000000  0.5887007500000000   0.2565614400000000  0.8297038000000000  0.6612992500000000   0.1702962000000000  0.7565614400000000  0.9112992500000000   0.8297038000000000  0.2434385600000000  0.9112992500000000   0.7434385600000000  0.1702962000000000  0.6612992500000000   0.7565614400000000  0.8297038000000000  0.0887007500000000   0.6702962000000000  0.7565614400000000  0.8387007500000000   0.3297038000000000  0.2434385600000000  0.8387007500000000   0.2434385600000000  0.1702962000000000  0.0887007500000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  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     3     3     1 0.000 0.000 0.000