# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/307f595b-00a1-4ab3-9ecf-9ef196f212b7/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 MnTlCl3 / Pnma (62) / materials id 30528](https://mdr.nims.go.jp/datasets/872ff79e-c7df-434b-b7b3-43f862744481)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  16</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 = 350.823200     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 = 350.823200     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 Cl Mn Tl   1.0     6.3658659100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9055078000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3659310299999996 Cl Mn Tl  12   4   4Direct   0.7035652200000000  0.4999475300000000  0.2964359300000000   0.2035652200000000  0.0000524700000000  0.2035640700000000   0.7964347800000000  0.5000524700000000  0.7964359300000000   0.2964347800000000  0.9999475300000000  0.7035640700000000   0.2964347800000000  0.5000524700000000  0.7035640700000000   0.7964347800000000  0.9999475300000000  0.7964359300000000   0.2035652200000000  0.4999475300000000  0.2035640700000000   0.7035652200000000  0.0000524700000000  0.2964359300000000   0.4999440900000000  0.2500000000000000  0.9998894000000000   0.9999440900000000  0.2500000000000000  0.5001106000000000   0.0000559100000000  0.7500000000000000  0.4998894000000000   0.5000559099999999  0.7500000000000000  0.0001106000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0001347300000000  0.7500000000000000  0.9999318300000000   0.5001347300000001  0.7500000000000000  0.5000681700000000   0.4998652700000000  0.2500000000000000  0.4999318300000000   0.9998652700000000  0.2500000000000000  0.0000681700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3     2     3 0.000 0.000 0.000