# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e4c67f5-5293-4121-addb-c237bcf7170d/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 TlBr2 / Pnna (52) / materials id 27398](https://mdr.nims.go.jp/datasets/10db2254-6427-4ae1-9c9f-78fd8f8d538e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  64</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 Br   1.0     7.9202946100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1183799699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3698570700000001 Tl Br   8  16Direct   0.6764331800000001  0.2500000000000000  0.2500000000000000   0.8235668200000000  0.7500000000000000  0.2500000000000000   0.3235668200000000  0.7500000000000000  0.7500000000000000   0.1764331800000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.1764036200000000   0.2500000000000000  0.5000000000000000  0.3235963800000000   0.7500000000000000  0.0000000000000000  0.8235963800000000   0.7500000000000000  0.5000000000000000  0.6764036200000000   0.3580241400000000  0.1972089800000000  0.0398110500000000   0.3580241400000000  0.3027910200000000  0.4601889500000000   0.1419758600000000  0.6972089800000000  0.4601889500000000   0.1419758600000000  0.8027910200000000  0.0398110500000000   0.6419758600000001  0.8027910200000000  0.9601889500000000   0.6419758600000001  0.6972089800000000  0.5398110500000000   0.8580241399999999  0.3027910200000000  0.5398110500000000   0.8580241399999999  0.1972089800000000  0.9601889500000000   0.9918513400000000  0.0486746500000000  0.3244468000000000   0.9918513400000000  0.4513253500000000  0.1755532000000000   0.5081486600000000  0.5486746499999999  0.1755532000000000   0.5081486600000000  0.9513253500000000  0.3244468000000000   0.0081486600000000  0.9513253500000000  0.6755532000000000   0.0081486600000000  0.5486746499999999  0.8244468000000000   0.4918513400000000  0.4513253500000000  0.8244468000000000   0.4918513400000000  0.0486746500000000  0.6755532000000000vasp-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     2     2     2 0.000 0.000 0.000