# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5a67d80-8149-4dac-911a-9072eac577e9/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 Tl9SbSe6 / I4/m (87) / materials id 676274](https://mdr.nims.go.jp/datasets/d9f19a2e-3444-46ac-b8e5-d9344b2dc884)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Sb Se   1.0     8.2979631400000002    0.0000000400000000    0.0000000000000000    -0.0000000400000000    8.2979631400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6676661100000008 Tl Sb Se  18   2  12Direct   0.1482963900000000  0.6507887600000000  0.3451453500000000   0.8492112400000000  0.6482963900000001  0.1548546500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8517036099999999  0.3492112400000000  0.3451453500000000   0.1507887600000000  0.3517036100000000  0.1548546500000000   0.3492112400000000  0.1482963900000000  0.3451453500000000   0.6482963900000001  0.1507887600000000  0.1548546500000000   0.6507887600000000  0.8517036099999999  0.3451453500000000   0.3517036100000000  0.8492112400000000  0.1548546500000000   0.6482963900000001  0.1507887600000000  0.8451453500000000   0.3492112400000000  0.1482963900000000  0.6548546500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3517036100000000  0.8492112400000000  0.8451453500000000   0.6507887600000000  0.8517036099999999  0.6548546500000000   0.8492112400000000  0.6482963900000001  0.8451453500000000   0.1482963900000000  0.6507887600000000  0.6548546500000000   0.1507887600000000  0.3517036100000000  0.8451453500000000   0.8517036099999999  0.3492112400000000  0.6548546500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2284885500000000   0.1420928700000000  0.3219007000000000  0.5000000000000000   0.6780993000000000  0.1420928700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2715114500000000   0.8219007000000000  0.3579071300000000  0.0000000000000000   0.3579071300000000  0.1780993000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7284885500000000   0.6420928699999999  0.8219007000000000  0.0000000000000000   0.1780993000000000  0.6420928699999999  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7715114500000000   0.3219007000000000  0.8579071300000000  0.5000000000000000   0.8579071300000000  0.6780993000000000  0.5000000000000000vasp-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     1 0.000 0.000 0.000