# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81e3179d-7306-42c8-9f8d-a83524599324/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 Tl2GeTe3 / Pnma (62) / materials id 29034](https://mdr.nims.go.jp/datasets/b17dddcd-9d74-4f2f-9151-bd2eb82ae58a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>  32</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 = 403.382200     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 Ge Te Tl   1.0     8.1935668400000008    0.0000000000000000   -0.0000000000000000     0.0000000000000000   21.3821650599999984    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4895626800000006 Ge Te Tl   8  24  16Direct   0.8452171200000000  0.6668631500000000  0.9797147600000000   0.8452171200000000  0.8331368500000000  0.9797147600000000   0.3452171200000000  0.6668631500000000  0.5202852400000000   0.6547828800000000  0.1668631500000000  0.4797147600000000   0.1547828800000000  0.3331368500000000  0.0202852400000000   0.1547828800000000  0.1668631500000000  0.0202852400000000   0.6547828800000000  0.3331368500000000  0.4797147600000000   0.3452171200000000  0.8331368500000000  0.5202852400000000   0.5015620700000001  0.9118153800000000  0.3345883800000000   0.0015620700000000  0.5881846200000000  0.1654116200000000   0.9984379300000000  0.0881846200000000  0.8345883800000000   0.4984379300000000  0.4118153800000000  0.6654116200000000   0.4984379300000000  0.0881846200000000  0.6654116200000000   0.9984379300000000  0.4118153800000000  0.8345883800000000   0.0015620700000000  0.9118153800000000  0.1654116200000000   0.5015620700000001  0.5881846200000000  0.3345883800000000   0.6293402400000000  0.8911155100000000  0.8047397400000000   0.6293402400000000  0.6088844900000000  0.8047397400000000   0.1293402400000000  0.8911155100000000  0.6952602600000000   0.8706597600000000  0.3911155100000000  0.3047397400000000   0.3706597600000000  0.1088844900000000  0.1952602600000000   0.3706597600000000  0.3911155100000000  0.1952602600000000   0.8706597600000000  0.1088844900000000  0.3047397400000000   0.1293402400000000  0.6088844900000000  0.6952602600000000   0.0216928300000000  0.7500000000000000  0.8141140700000000   0.5216928300000000  0.7500000000000000  0.6858859300000000   0.4783071700000000  0.2500000000000000  0.3141140700000000   0.9783071700000000  0.2500000000000000  0.1858859300000000   0.6819676000000000  0.7500000000000000  0.1535132700000000   0.1819676000000000  0.7500000000000000  0.3464867300000000   0.8180324000000000  0.2500000000000000  0.6535132699999999   0.3180324000000000  0.2500000000000000  0.8464867300000000   0.7809429400000000  0.9943985900000000  0.5541477699999999   0.2809429400000000  0.5056014099999999  0.9458522300000000   0.7190570600000000  0.0056014100000000  0.0541477700000000   0.2190570600000000  0.4943985900000000  0.4458522300000000   0.2190570600000000  0.0056014100000000  0.4458522300000000   0.7190570600000000  0.4943985900000000  0.0541477700000000   0.2809429400000000  0.9943985900000000  0.9458522300000000   0.7809429400000000  0.5056014099999999  0.5541477699999999   0.8353103600000000  0.8324365100000000  0.4713743600000000   0.3353103600000000  0.6675634900000000  0.0286256400000000   0.6646896400000000  0.1675634900000000  0.9713743600000000   0.1646896400000000  0.3324365100000000  0.5286256400000000   0.1646896400000000  0.1675634900000000  0.5286256400000000   0.6646896400000000  0.3324365100000000  0.9713743600000000   0.3353103600000000  0.8324365100000000  0.0286256400000000   0.8353103600000000  0.6675634900000000  0.4713743600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     2 0.000 0.000 0.000