# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94650213-0ebb-4335-b3f9-cb80cdbf9443/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 Tl9BiSe6 / I4/m (87) / materials id 675989](https://mdr.nims.go.jp/datasets/10ca8c3c-8401-4bd4-b8b1-889815f16dc3)

## 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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Bi Se   1.0     8.3346736400000001    0.0000000200000000    0.0000000000000000    -0.0000000200000000    8.3346736400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6516909799999997 Tl Bi Se  18   2  12Direct   0.1505860000000000  0.6483352800000000  0.3450495000000000   0.8516647200000000  0.6505860000000000  0.1549505000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8494140000000000  0.3516647200000000  0.3450495000000000   0.1483352800000000  0.3494140000000000  0.1549505000000000   0.3516647200000000  0.1505860000000000  0.3450495000000000   0.6505860000000000  0.1483352800000000  0.1549505000000000   0.6483352800000000  0.8494140000000000  0.3450495000000000   0.3494140000000000  0.8516647200000000  0.1549505000000000   0.6505860000000000  0.1483352800000000  0.8450495000000000   0.3516647200000000  0.1505860000000000  0.6549505000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3494140000000000  0.8516647200000000  0.8450495000000000   0.6483352800000000  0.8494140000000000  0.6549505000000000   0.8516647200000000  0.6505860000000000  0.8450495000000000   0.1505860000000000  0.6483352800000000  0.6549505000000000   0.1483352800000000  0.3494140000000000  0.8450495000000000   0.8494140000000000  0.3516647200000000  0.6549505000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2336216800000000   0.1451292200000000  0.3260833000000000  0.5000000000000000   0.6739166999999999  0.1451292200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2663783200000000   0.8260833000000000  0.3548707800000000  0.0000000000000000   0.3548707800000000  0.1739167000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7336216799999999   0.6451292200000001  0.8260833000000000  0.0000000000000000   0.1739167000000000  0.6451292200000001  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7663783200000001   0.3260833000000000  0.8548707799999999  0.5000000000000000   0.8548707799999999  0.6739166999999999  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     2 0.000 0.000 0.000