# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5333e09-d99e-4c5b-a8da-d368b8c9f1a1/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 MnTlI3 / Pnma (62) / materials id 23443](https://mdr.nims.go.jp/datasets/3b01da96-85d4-45eb-9a1d-5b0a47299b58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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/POSCAR-unitcell Mn I Tl   1.0     9.2239766999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9667145200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8379745100000004 Mn I Tl   4  12   4Direct   0.1597823500000000  0.2500000000000000  0.4509292100000000   0.8402176500000000  0.7500000000000000  0.5490707900000000   0.6597823500000000  0.2500000000000000  0.0490707900000000   0.3402176500000000  0.7500000000000000  0.9509292100000000   0.4838773200000000  0.7500000000000000  0.0925820200000000   0.5161226799999998  0.2500000000000000  0.9074179800000000   0.9838773200000001  0.7500000000000000  0.4074179800000000   0.0161226800000000  0.2500000000000000  0.5925820200000000   0.2227339600000000  0.7500000000000000  0.7992103699999999   0.7772660400000000  0.2500000000000000  0.2007896300000000   0.7227339600000000  0.7500000000000000  0.7007896300000001   0.2772660400000000  0.2500000000000000  0.2992103700000000   0.3234464800000000  0.7500000000000000  0.4983483000000000   0.6765535200000000  0.2500000000000000  0.5016517000000000   0.8234464800000000  0.7500000000000000  0.0016517000000000   0.1765535200000000  0.2500000000000000  0.9983483000000000   0.4256425200000000  0.2500000000000000  0.6709846300000000   0.5743574800000000  0.7500000000000000  0.3290153700000000   0.9256425200000000  0.2500000000000000  0.8290153700000000   0.0743574800000000  0.7500000000000000  0.1709846300000000vasp-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     2     5     1 0.000 0.000 0.000