# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f386d12-2042-42c1-9b72-b96ff994b276/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 Ba2MnTe3 / Pnma (62) / materials id 16905](https://mdr.nims.go.jp/datasets/2bd4e874-d344-4e1e-9f31-0978fb7e25b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Te Ba   1.0     9.2869997200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6351671500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3051902700000007 Mn Te Ba   4  12   8Direct   0.6334375100000000  0.2500000000000000  0.6329172000000001   0.3665624900000000  0.7500000000000000  0.3670828000000000   0.8665624900000000  0.7500000000000000  0.1329172000000000   0.1334375100000000  0.2500000000000000  0.8670827999999999   0.4663380000000000  0.2500000000000000  0.3887621600000000   0.1646829500000000  0.2500000000000000  0.7295596100000000   0.3353170500000000  0.7500000000000000  0.2295596100000000   0.8353170500000000  0.7500000000000000  0.2704403900000000   0.6306355200000000  0.7500000000000000  0.0651778200000000   0.3693644800000000  0.2500000000000000  0.9348221800000001   0.1306355200000000  0.7500000000000000  0.4348221800000000   0.8693644800000000  0.2500000000000000  0.5651778199999999   0.0336620000000000  0.7500000000000000  0.8887621600000000   0.9663380000000000  0.2500000000000000  0.1112378400000000   0.6646829500000000  0.2500000000000000  0.7704403900000000   0.5336620000000001  0.7500000000000000  0.6112378400000000   0.8985438900000000  0.7500000000000000  0.7062992800000000   0.1014561100000000  0.2500000000000000  0.2937007200000000   0.3985438900000000  0.7500000000000000  0.7937007200000000   0.6014561100000000  0.2500000000000000  0.2062992800000000   0.7642792700000001  0.2500000000000000  0.9495258100000000   0.2357207300000000  0.7500000000000000  0.0504741900000000   0.2642792700000000  0.2500000000000000  0.5504741900000000   0.7357207299999999  0.7500000000000000  0.4495258100000000vasp-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     4     1 0.000 0.000 0.000