# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6899a5a-96b4-4274-a390-939633f87551/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 TlF / Pbcm (57) / materials id 720](https://mdr.nims.go.jp/datasets/c6555de4-1c63-40e6-b6de-a0af4be2867f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  72</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Tl   1.0     6.0092833399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4729831100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0431140599999997 F Tl   4   4Direct   0.8565828100000000  0.0719531100000000  0.2500000000000000   0.1434171900000000  0.9280468900000000  0.7500000000000000   0.1434171900000000  0.5719531099999999  0.2500000000000000   0.8565828100000000  0.4280468900000000  0.7500000000000000   0.2601790500000000  0.0123045400000000  0.2500000000000000   0.7398209499999999  0.9876954600000000  0.7500000000000000   0.7398209499999999  0.5123045399999999  0.2500000000000000   0.2601790500000000  0.4876954600000000  0.7500000000000000vasp-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     3     3     4 0.000 0.000 0.000