# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d17fe21d-a554-4932-b704-f445047e0e65/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 TlI / Cmcm (63) / materials id 22858](https://mdr.nims.go.jp/datasets/dfed692b-d0bb-4a54-b5c5-0ecda6504057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 = 308.168900     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 I Tl   1.0     4.5711698399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6428014399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0470542299999996 I Tl   4   4Direct   0.0000000000000000  0.3627650200000000  0.2500000000000000   0.5000000000000000  0.1372349800000000  0.7500000000000000   0.5000000000000000  0.8627650200000000  0.2500000000000000   0.0000000000000000  0.6372349800000000  0.7500000000000000   0.0000000000000000  0.1032726100000000  0.2500000000000000   0.5000000000000000  0.3967273900000000  0.7500000000000000   0.5000000000000000  0.6032726100000000  0.2500000000000000   0.0000000000000000  0.8967273900000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     1     4 0.000 0.000 0.000