# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5479c71b-9b3b-47e5-8920-bbba74c02a0b/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 TlAgSe / Pnma (62) / materials id 29238](https://mdr.nims.go.jp/datasets/5ea8656d-79e0-47f4-8f81-98571e92bd4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Ag Tl   1.0     8.1165000900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6093073000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4521793699999996 Se Ag Tl   4   4   4Direct   0.1776554800000000  0.2500000000000000  0.5970858500000000   0.8223445200000000  0.7500000000000000  0.4029141500000000   0.6776554800000000  0.2500000000000000  0.9029141500000000   0.3223445200000000  0.7500000000000000  0.0970858500000000   0.6747985900000000  0.7500000000000000  0.0899978800000000   0.3252014100000000  0.2500000000000000  0.9100021200000000   0.1747985900000000  0.7500000000000000  0.4100021200000000   0.8252014100000000  0.2500000000000000  0.5899978800000000   0.0090555500000000  0.2500000000000000  0.1774305400000000   0.9909444500000000  0.7500000000000000  0.8225694600000000   0.5090555500000000  0.2500000000000000  0.3225694600000000   0.4909444500000000  0.7500000000000000  0.6774305400000000vasp-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     3 0.000 0.000 0.000