# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eaf82669-4bff-4053-94ae-fda90f8d82bb/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 TlAgTe / Pnma (62) / materials id 5874](https://mdr.nims.go.jp/datasets/3dfbb7db-d72f-4e7b-88e7-a5b9628632e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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>  48</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 = 387.224500     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 Ag Te Tl   1.0     8.4782462499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8484904499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7779865299999997 Ag Te Tl   4   4   4Direct   0.1691485900000000  0.2500000000000000  0.5890101900000000   0.8308514100000000  0.7500000000000000  0.4109898100000000   0.3308514100000000  0.7500000000000000  0.0890101900000000   0.6691485900000000  0.2500000000000000  0.9109898100000000   0.1819682200000000  0.7500000000000000  0.4042289700000000   0.6819682200000000  0.7500000000000000  0.0957710300000000   0.8180317800000000  0.2500000000000000  0.5957710300000000   0.3180317800000000  0.2500000000000000  0.9042289700000000   0.9822949399999999  0.2500000000000000  0.1772640500000000   0.5177050600000002  0.7500000000000000  0.6772640500000000   0.4822949400000000  0.2500000000000000  0.3227359500000000   0.0177050600000000  0.7500000000000000  0.8227359500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     4     2 0.000 0.000 0.000