# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fd2b45b-3dd3-4a9b-8b5f-b38b55e26592/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 / P4_1 (76) / materials id 570753](https://mdr.nims.go.jp/datasets/0916a4ca-68aa-4e07-af05-87159f57f941)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Tl Pb Br   1.0     8.6209085099999996   -0.0000000400000000    0.0000000000000000     0.0000000400000000    8.6209085099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0823740399999995 Tl Pb Br  12   4  20Direct   0.0001218700000000  0.8210899000000000  0.8002666800000000   0.8703989100000000  0.6803320600000000  0.3844820900000000   0.1789101000000000  0.0001218700000000  0.0502666800000000   0.1805910800000000  0.3625877900000000  0.5676435600000000   0.6803320600000000  0.1296010900000000  0.1344820900000000   0.3625877900000000  0.8194089200000000  0.3176435600000000   0.1296010900000000  0.3196679400000000  0.8844820900000000   0.9998781300000000  0.1789101000000000  0.3002666800000000   0.6374122099999999  0.1805910800000000  0.8176435600000000   0.8194089200000000  0.6374122099999999  0.0676435600000000   0.3196679400000000  0.8703989100000000  0.6344820900000000   0.8210899000000000  0.9998781300000000  0.5502666800000000   0.7010591900000001  0.5004499400000000  0.6489707200000000   0.4995500600000000  0.7010591900000001  0.8989707200000000   0.5004499400000000  0.2989408100000000  0.3989707200000000   0.2989408100000000  0.4995500600000000  0.1489707200000000   0.3680134400000000  0.5139076200000000  0.7545010900000000   0.4879843500000000  0.8081981000000000  0.1038184500000000   0.1918019000000000  0.4879843500000000  0.3538184500000000   0.6691453800000000  0.0089678800000000  0.3491864200000000   0.6536622700000000  0.8279857900000001  0.7224165900000000   0.5120156499999999  0.1918019000000000  0.6038184500000000   0.6319865600000000  0.4860923800000000  0.2545010900000000   0.4860923800000000  0.3680134400000000  0.0045010900000000   0.0089678800000000  0.3308546200000000  0.0991864200000000   0.9678702000000000  0.1875030300000000  0.7057144100000000   0.8081981000000000  0.5120156499999999  0.8538184500000000   0.8124969700000000  0.9678702000000000  0.9557144100000000   0.1875030300000000  0.0321298000000000  0.4557144100000000   0.1720142100000000  0.6536622700000000  0.9724165900000000   0.3308546200000000  0.9910321200000000  0.8491864200000000   0.8279857900000001  0.3463377300000000  0.4724165900000000   0.9910321200000000  0.6691453800000000  0.5991864200000000   0.5139076200000000  0.6319865600000000  0.5045010900000000   0.3463377300000000  0.1720142100000000  0.2224165900000000   0.0321298000000000  0.8124969700000000  0.2057144100000000vasp-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