# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a54d6a33-1b55-42cf-91cd-c3f0073e2163/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 TlHg3Sb2Br3 / Pbcm (57) / materials id 571582](https://mdr.nims.go.jp/datasets/e850c635-41b0-4ba6-b317-19edc7cbf75c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 = 308.168900     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 Hg Sb Br   1.0     6.5807203100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1123289599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1291226800000000 Tl Hg Sb Br   4  12   8  12Direct   0.9947120300000000  0.7575410100000000  0.7500000000000000   0.0052879700000000  0.2575410100000000  0.7500000000000000   0.9947120300000000  0.7424589900000000  0.2500000000000000   0.0052879700000000  0.2424589900000000  0.2500000000000000   0.4683242900000000  0.7500000000000000  0.0000000000000000   0.5252071300000001  0.0077740100000000  0.7500000000000000   0.4683242900000000  0.7500000000000000  0.5000000000000000   0.5316757100000000  0.2500000000000000  0.0000000000000000   0.4747928700000000  0.9922259900000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5252071300000001  0.4922259900000000  0.2500000000000000   0.4747928700000000  0.5077740100000000  0.7500000000000000   0.5316757100000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3716371900000000  0.5597978500000000  0.9414066400000000   0.6283628100000000  0.0597978500000000  0.9414066400000000   0.3716371900000000  0.5597978500000000  0.5585933599999999   0.6283628100000000  0.0597978500000000  0.5585933599999999   0.3716371900000000  0.9402021500000000  0.4414066400000000   0.3716371900000000  0.9402021500000000  0.0585933600000000   0.6283628100000000  0.4402021500000000  0.4414066400000000   0.6283628100000000  0.4402021500000000  0.0585933600000000   0.5192408700000000  0.7917441100000000  0.7500000000000000   0.5192408700000000  0.7082558900000000  0.2500000000000000   0.9058564800000000  0.9906674400000000  0.2500000000000000   0.9016446000000000  0.7500000000000000  0.0000000000000000   0.4807591300000000  0.2917441100000000  0.7500000000000000   0.9016446000000000  0.7500000000000000  0.5000000000000000   0.0941435200000000  0.0093325600000000  0.7500000000000000   0.0983554000000000  0.2500000000000000  0.5000000000000000   0.9058564800000000  0.5093325600000000  0.7500000000000000   0.0983554000000000  0.2500000000000000  0.0000000000000000   0.0941435200000000  0.4906674400000000  0.2500000000000000   0.4807591300000000  0.2082558900000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     3     1     1 0.000 0.000 0.000