# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f236cad-5cdd-4247-8629-2d84789b62b3/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 Mg2Te3O8 / C2/c (15) / materials id 769077](https://mdr.nims.go.jp/datasets/c0f7a8c8-a480-445a-a88c-32af72e8d718)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg Te O   1.0    12.5732889599999993    0.0000000000000000    0.0211274600000000     0.0000000000000000    5.2394499100000003    0.0000000000000000    -1.6976105200000000    0.0000000000000000   11.4016539600000009 Mg Te O   8  12  32Direct   0.2673196400000000  0.6907101400000000  0.1473501400000000   0.2673196400000000  0.3092898600000000  0.6473501400000000   0.2326803600000000  0.1907101400000000  0.3526498600000000   0.2326803600000000  0.8092898600000000  0.8526498600000000   0.7673196400000000  0.1907101400000000  0.1473501400000000   0.7673196400000000  0.8092898600000000  0.6473501400000000   0.7326803600000000  0.6907101400000000  0.3526498600000000   0.7326803600000000  0.3092898600000000  0.8526498600000000   0.1347817900000000  0.1900026200000000  0.0541660000000000   0.1347817900000000  0.8099973800000000  0.5541659999999999   0.0000000000000000  0.8350536900000000  0.2500000000000000   0.0000000000000000  0.1649463100000000  0.7500000000000000   0.3652182100000000  0.6900026200000000  0.4458340000000000   0.3652182100000000  0.3099973800000000  0.9458340000000000   0.6347817900000000  0.6900026200000000  0.0541660000000000   0.6347817900000000  0.3099973800000000  0.5541659999999999   0.5000000000000000  0.3350536900000000  0.2500000000000000   0.5000000000000000  0.6649463099999999  0.7500000000000000   0.8652182100000000  0.1900026200000000  0.4458340000000000   0.8652182100000000  0.8099973800000000  0.9458340000000000   0.4194973400000000  0.5610465200000000  0.1435954700000000   0.4194973400000000  0.4389534800000000  0.6435954699999999   0.2350475600000000  0.5097720600000000  0.4731562300000000   0.1976197700000000  0.3563303100000000  0.1932427700000000   0.2350475600000000  0.4902279400000000  0.9731562300000000   0.1976197700000000  0.6436696900000001  0.6932427700000000   0.1142715500000000  0.8638446800000000  0.1351076800000000   0.1142715500000000  0.1361553200000000  0.6351076800000000   0.3857284500000000  0.3638446800000000  0.3648923200000000   0.3857284500000000  0.6361553200000001  0.8648923200000000   0.3023802300000000  0.8563303100000000  0.3067572300000000   0.2649524400000000  0.0097720600000000  0.0268437700000000   0.3023802300000000  0.1436696900000000  0.8067572300000000   0.2649524400000000  0.9902279400000000  0.5268437699999999   0.0805026600000000  0.0610465200000000  0.3564045300000000   0.0805026600000000  0.9389534800000000  0.8564045300000001   0.9194973399999999  0.0610465200000000  0.1435954700000000   0.9194973399999999  0.9389534800000000  0.6435954699999999   0.7350475599999999  0.0097720600000000  0.4731562300000000   0.6976197700000000  0.8563303100000000  0.1932427700000000   0.7350475599999999  0.9902279400000000  0.9731562300000000   0.6976197700000000  0.1436696900000000  0.6932427700000000   0.6142715500000000  0.3638446800000000  0.1351076800000000   0.6142715500000000  0.6361553200000001  0.6351076800000000   0.8857284500000000  0.8638446800000000  0.3648923200000000   0.8857284500000000  0.1361553200000000  0.8648923200000000   0.8023802300000000  0.3563303100000000  0.3067572300000000   0.7649524400000001  0.5097720600000000  0.0268437700000000   0.8023802300000000  0.6436696900000001  0.8067572300000000   0.7649524400000001  0.4902279400000000  0.5268437699999999   0.5805026600000001  0.5610465200000000  0.3564045300000000   0.5805026600000001  0.4389534800000000  0.8564045300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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