# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa5d03ae-3556-4aae-81f2-3fed0ed806e6/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 TlPbI3 / Cmcm (63) / materials id 27552](https://mdr.nims.go.jp/datasets/2c5901a1-41ba-4fbd-a48f-b614ae3c3880)

## 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>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</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     4.5599702700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.8144529800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6285488400000006 I Tl Pb  12   4   4Direct   0.5000000000000000  0.5844359600000000  0.2500000000000000   0.0000000000000000  0.9155640400000000  0.7500000000000000   0.0000000000000000  0.6448737000000000  0.5580182300000001   0.5000000000000000  0.8551263000000000  0.4419817700000000   0.0000000000000000  0.6448737000000000  0.9419817700000001   0.5000000000000000  0.8551263000000000  0.0580182300000000   0.0000000000000000  0.0844359600000000  0.2500000000000000   0.5000000000000000  0.4155640400000000  0.7500000000000000   0.5000000000000000  0.1448737000000000  0.5580182300000001   0.0000000000000000  0.3551263000000000  0.4419817700000000   0.5000000000000000  0.1448737000000000  0.9419817700000001   0.0000000000000000  0.3551263000000000  0.0580182300000000   0.5000000000000000  0.7457946900000000  0.7500000000000000   0.0000000000000000  0.7542053100000000  0.2500000000000000   0.0000000000000000  0.2457946900000000  0.7500000000000000   0.5000000000000000  0.2542053100000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     4     1     2 0.000 0.000 0.000