# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7456b37-5cf2-4f48-aa28-9550e1596b91/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 Tl4PbI6 / Pbam (55) / materials id 29212](https://mdr.nims.go.jp/datasets/cac0593a-843e-4381-8868-32fc6a9fe40d)

## 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>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Pb   1.0     9.7043252599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.6544179200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5271377199999998 I Tl Pb  12   8   2Direct   0.5938690099999999  0.2139579200000000  0.0000000000000000   0.4061309900000000  0.7860420800000000  0.0000000000000000   0.0938690100000000  0.2860420800000000  0.0000000000000000   0.9061309900000000  0.7139579200000000  0.0000000000000000   0.4400892800000000  0.3820574200000000  0.5000000000000000   0.5599107200000000  0.6179425800000000  0.5000000000000000   0.9400892800000000  0.1179425800000000  0.5000000000000000   0.0599107200000000  0.8820574200000000  0.5000000000000000   0.8078292600000000  0.4442897800000000  0.0000000000000000   0.1921707400000000  0.5557102199999999  0.0000000000000000   0.6921707400000000  0.9442897800000000  0.0000000000000000   0.3078292600000000  0.0557102200000000  0.0000000000000000   0.3966786000000000  0.9204711700000000  0.5000000000000000   0.6033214000000000  0.0795288300000000  0.5000000000000000   0.7962050899999999  0.2955700300000000  0.5000000000000000   0.2037949100000000  0.7044299700000001  0.5000000000000000   0.2962050900000000  0.2044299700000000  0.5000000000000000   0.7037949100000001  0.7955700300000000  0.5000000000000000   0.1033214000000000  0.4204711700000000  0.5000000000000000   0.8966786000000000  0.5795288300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     1     4 0.000 0.000 0.000