# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/def23be8-cba1-48cb-b9ba-ae7848e17a6d/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 BaMgTe2O7 / Ama2 (40) / materials id 865532](https://mdr.nims.go.jp/datasets/1b4f170b-875e-43dc-8435-94bcf44a25f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  56</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 Ba Mg Te O   1.0     5.5870564800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.2529030700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3135083999999999 Ba Mg Te O   4   4   8  28Direct   0.7500000000000000  0.7913596100000000  0.1287875600000000   0.2500000000000000  0.7086403900000000  0.6287875600000000   0.7500000000000000  0.2913596100000000  0.6287875600000000   0.2500000000000000  0.2086403900000000  0.1287875600000000   0.7500000000000000  0.8821042200000000  0.6418815700000000   0.2500000000000000  0.6178957800000000  0.1418815700000000   0.7500000000000000  0.3821042200000000  0.1418815700000000   0.2500000000000000  0.1178957800000000  0.6418815700000000   0.2500000000000000  0.9276318000000000  0.3742153300000000   0.2500000000000000  0.9213096500000000  0.8902877000000000   0.7500000000000000  0.5786903500000000  0.3902877000000000   0.7500000000000000  0.5723682000000000  0.8742153300000000   0.2500000000000000  0.4276318000000000  0.8742153300000000   0.2500000000000000  0.4213096500000000  0.3902877000000000   0.7500000000000000  0.0786903500000000  0.8902877000000000   0.7500000000000000  0.0723682000000000  0.3742153300000000   0.5000000000000000  0.0000000000000000  0.0056913400000000   0.0000000000000000  0.0000000000000000  0.0056913400000000   0.2500000000000000  0.9852302900000000  0.6609195999999999   0.2500000000000000  0.8629557600000000  0.1314049100000000   0.9927269200000000  0.8559516300000000  0.4390961000000000   0.5072730800000000  0.8559516300000000  0.4390961000000000   0.4950895200000000  0.8429832700000000  0.8189983900000000   0.0049104800000000  0.8429832700000000  0.8189983900000000   0.9950895199999999  0.6570167300000000  0.3189983900000000   0.5049104800000002  0.6570167300000000  0.3189983900000000   0.4927269200000000  0.6440483699999999  0.9390961000000000   0.0072730800000000  0.6440483699999999  0.9390961000000000   0.7500000000000000  0.6370442400000000  0.6314049100000000   0.7500000000000000  0.5147697099999999  0.1609196000000000   0.5000000000000000  0.5000000000000000  0.5056913400000000   0.0000000000000000  0.5000000000000000  0.5056913400000000   0.2500000000000000  0.4852302900000000  0.1609196000000000   0.2500000000000000  0.3629557600000000  0.6314049100000000   0.9927269200000000  0.3559516300000000  0.9390961000000000   0.5072730800000000  0.3559516300000000  0.9390961000000000   0.4950895200000000  0.3429832700000000  0.3189983900000000   0.0049104800000000  0.3429832700000000  0.3189983900000000   0.9950895199999999  0.1570167300000000  0.8189983900000000   0.5049104800000002  0.1570167300000000  0.8189983900000000   0.4927269200000000  0.1440483700000000  0.4390961000000000   0.0072730800000000  0.1440483700000000  0.4390961000000000   0.7500000000000000  0.1370442400000000  0.1314049100000000   0.7500000000000000  0.0147697100000000  0.6609195999999999vasp-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     4     1     3 0.000 0.000 0.000