# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1184c9f0-5284-4ede-91e1-1c10db9a7348/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 Tl9SbTe6 / I4 (79) / materials id 34292](https://mdr.nims.go.jp/datasets/ec20382c-289d-40a7-901b-89f1f2026612)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 Sb Te Tl   1.0     8.5711130299999994   -0.0000000400000000    0.0000000000000000     0.0000000400000000    8.5711130299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6549098699999991 Sb Te Tl   2  12  18Direct   0.0000000000000000  0.0000000000000000  0.4965638000000000   0.5000000000000000  0.5000000000000000  0.9965638000000000   0.0000000000000000  0.0000000000000000  0.7168065200000000   0.6483963500000001  0.8261318400000000  0.9887352200000000   0.1738681600000000  0.6483963500000001  0.9887352200000000   0.5000000000000000  0.5000000000000000  0.7610546600000000   0.8261318400000000  0.3516036500000000  0.9887352200000000   0.3516036500000000  0.1738681600000000  0.9887352200000000   0.5000000000000000  0.5000000000000000  0.2168065200000000   0.1483963500000000  0.3261318400000000  0.4887352200000000   0.6738681600000000  0.1483963500000000  0.4887352200000000   0.0000000000000000  0.0000000000000000  0.2610546600000000   0.3261318400000000  0.8516036499999999  0.4887352200000000   0.8516036499999999  0.6738681600000000  0.4887352200000000   0.3539075100000000  0.1458972400000000  0.6481850800000000   0.6479628500000000  0.1456930400000000  0.8339683500000000   0.0000000000000000  0.0000000000000000  0.0235418300000000   0.3520371500000000  0.8543069599999999  0.8339683500000000   0.6460924900000000  0.8541027600000000  0.6481850800000000   0.1458972400000000  0.6460924900000000  0.6481850800000000   0.8543069599999999  0.6479628500000000  0.8339683500000000   0.1456930400000000  0.3520371500000000  0.8339683500000000   0.8541027600000000  0.3539075100000000  0.6481850800000000   0.8539075100000000  0.6458972400000000  0.1481850800000000   0.1479628500000000  0.6456930400000001  0.3339683500000000   0.5000000000000000  0.5000000000000000  0.5235418300000000   0.8520371500000000  0.3543069600000000  0.3339683500000000   0.1460924900000000  0.3541027600000000  0.1481850800000000   0.6458972400000000  0.1460924900000000  0.1481850800000000   0.3543069600000000  0.1479628500000000  0.3339683500000000   0.6456930400000001  0.8520371500000000  0.3339683500000000   0.3541027600000000  0.8539075100000000  0.1481850800000000vasp-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