# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c6208aa-2cb8-4a22-be07-6e57cbc15c2e/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 TlSn2Br5 / I4/mcm (140) / materials id 568244](https://mdr.nims.go.jp/datasets/9701ce7c-c6ac-46f1-8391-03ee0afd9536)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_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 = 313.407900     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 Sn Br   1.0     8.1027342600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1027342600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2146427899999992 Tl Sn Br   4   8  20Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.1635105600000000  0.3364894400000000  0.5000000000000000   0.3364894400000000  0.8364894400000000  0.5000000000000000   0.6635105600000000  0.1635105600000000  0.5000000000000000   0.8364894400000000  0.6635105600000000  0.5000000000000000   0.6635105600000000  0.8364894400000000  0.0000000000000000   0.8364894400000000  0.3364894400000000  0.0000000000000000   0.1635105600000000  0.6635105600000000  0.0000000000000000   0.3364894400000000  0.1635105600000000  0.0000000000000000   0.6589637699999999  0.8410362300000001  0.3616080700000000   0.8410362300000001  0.3410362300000000  0.3616080700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1589637700000000  0.6589637699999999  0.3616080700000000   0.8410362300000001  0.6589637699999999  0.1383919300000000   0.3410362300000000  0.1589637700000000  0.3616080700000000   0.6589637699999999  0.1589637700000000  0.1383919300000000   0.3410362300000000  0.8410362300000001  0.1383919300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1589637700000000  0.3410362300000000  0.1383919300000000   0.1589637700000000  0.3410362300000000  0.8616080699999999   0.3410362300000000  0.8410362300000001  0.8616080699999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6589637699999999  0.1589637700000000  0.8616080699999999   0.3410362300000000  0.1589637700000000  0.6383919300000001   0.8410362300000001  0.6589637699999999  0.8616080699999999   0.1589637700000000  0.6589637699999999  0.6383919300000001   0.8410362300000001  0.3410362300000000  0.6383919300000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6589637699999999  0.8410362300000001  0.6383919300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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