# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3897c1a-644b-45b9-bfcc-01535556f7b1/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 Tl3PbBr5 / P2_12_12_1 (19) / materials id 27451](https://mdr.nims.go.jp/datasets/00e972c1-7a03-42a3-8b64-de7aee364a43)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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>  16</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 Br Tl Pb   1.0     8.3473093699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9251585000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0961018300000003 Br Tl Pb  20  12   4Direct   0.7356169699999999  0.6573731400000000  0.8509955600000000   0.2356169700000000  0.8426268600000000  0.1490044400000000   0.2643830300000000  0.1573731400000000  0.6490044400000000   0.7643830300000000  0.3426268600000000  0.3509955600000000   0.2717840000000000  0.2881644100000000  0.2755745400000000   0.7717840000000000  0.2118355900000000  0.7244254600000000   0.7282160000000000  0.7881644100000000  0.2244254600000000   0.2282160000000000  0.7118355900000000  0.7755745400000000   0.9180333500000000  0.8531008300000000  0.6336237700000000   0.4180333500000000  0.6468991700000000  0.3663762300000000   0.0819666500000000  0.3531008300000000  0.8663762300000000   0.5819666500000000  0.1468991700000000  0.1336237700000000   0.6001158400000000  0.5584971300000000  0.6113374400000000   0.1001158400000000  0.9415028700000000  0.3886625600000000   0.3998841600000000  0.0584971300000000  0.8886625600000000   0.8998841600000000  0.4415028700000000  0.1113374400000000   0.0810892100000000  0.4979266800000000  0.5211430699999999   0.5810892100000000  0.0020733200000000  0.4788569300000000   0.9189107900000000  0.9979266800000000  0.9788569300000000   0.4189107900000000  0.5020733200000000  0.0211430700000000   0.7777402000000000  0.7047651200000000  0.4462043800000000   0.2777402000000000  0.7952348800000000  0.5537956200000000   0.2222598000000000  0.2047651200000000  0.0537956200000000   0.7222598000000000  0.2952348800000000  0.9462043800000000   0.9197319200000000  0.1672406600000000  0.5221872700000000   0.4197319200000000  0.3327593400000000  0.4778127300000000   0.0802680800000000  0.6672406600000000  0.9778127300000000   0.5802680800000000  0.8327593400000000  0.0221872700000000   0.9387664800000000  0.0940309000000000  0.2114727200000000   0.4387664800000000  0.4059691000000000  0.7885272800000001   0.0612335200000000  0.5940308999999999  0.2885272800000000   0.5612335200000000  0.9059691000000000  0.7114727199999999   0.5732496300000001  0.4617872100000000  0.2057150300000000   0.0732496300000000  0.0382127900000000  0.7942849700000000   0.4267503700000000  0.9617872100000000  0.2942849700000000   0.9267503700000000  0.5382127900000000  0.7057150300000000vasp-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     2     1 0.000 0.000 0.000