# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b723a15f-ea16-49dc-b026-4460042f6101/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 AlTlF4 / I4/mcm (140) / materials id 557233](https://mdr.nims.go.jp/datasets/e7d16ea2-ca57-4f0a-b933-e075e1415a6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Al Tl F   1.0     5.0871909000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0871909000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7037457099999997 Al Tl F   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.6404388599999999   0.7023592200000000  0.7976407800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8595611400000001   0.5000000000000000  0.5000000000000000  0.8595611400000001   0.2976407800000000  0.7976407800000000  0.5000000000000000   0.7976407800000000  0.7023592200000000  0.5000000000000000   0.2023592200000000  0.7023592200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6404388599999999   0.5000000000000000  0.5000000000000000  0.1404388600000000   0.2023592200000000  0.2976407800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3595611400000000   0.0000000000000000  0.0000000000000000  0.3595611400000000   0.7976407800000000  0.2976407800000000  0.0000000000000000   0.2976407800000000  0.2023592200000000  0.0000000000000000   0.7023592200000000  0.2023592200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1404388600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     2 0.000 0.000 0.000