# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7c14491-a483-44ac-8a30-0b28397f9594/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 Ba3Ta6(Si2O13)2 / P-62m (189) / materials id 6169](https://mdr.nims.go.jp/datasets/fd7107fb-42c6-4bff-9afa-9e57ff47e263)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Si Ba Ta   1.0     9.0419314499999999    0.0000000000000000    0.0000000000000000    -4.5209657300000003    7.8305423400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7362991699999997 O Si Ba Ta  26   4   3   6Direct   0.7743191400000000  0.0000000000000000  0.5000000000000000   0.2256808600000000  0.2256808600000000  0.5000000000000000   0.0000000000000000  0.7743191400000000  0.5000000000000000   0.3049237200000000  0.4870841900000000  0.7131916100000000   0.1821604800000000  0.6950762800000000  0.7131916100000000   0.5129158100000000  0.8178395199999999  0.7131916100000000   0.8178395199999999  0.5129158100000000  0.2868083900000000   0.5129158100000000  0.8178395199999999  0.2868083900000000   0.3049237200000000  0.4870841900000000  0.2868083900000000   0.1821604800000000  0.6950762800000000  0.2868083900000000   0.4870841900000000  0.3049237200000000  0.7131916100000000   0.6950762800000000  0.1821604800000000  0.7131916100000000   0.6950762800000000  0.1821604800000000  0.2868083900000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0000000000000000  0.7184569100000000  0.0000000000000000   0.2815430900000000  0.2815430900000000  0.0000000000000000   0.7184569100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1782998000000000  0.7682214300000000   0.8217002000000000  0.8217002000000000  0.2317785700000000   0.1782998000000000  0.0000000000000000  0.2317785700000000   0.1782998000000000  0.0000000000000000  0.7682214300000000   0.8217002000000000  0.8217002000000000  0.7682214300000000   0.0000000000000000  0.1782998000000000  0.2317785700000000   0.8178395199999999  0.5129158100000000  0.7131916100000000   0.4870841900000000  0.3049237200000000  0.2868083900000000   0.6666666700000000  0.3333333300000000  0.7922375100000000   0.6666666700000000  0.3333333300000000  0.2077624900000000   0.3333333300000000  0.6666666700000000  0.2077624900000000   0.3333333300000000  0.6666666700000000  0.7922375100000000   0.6043638400000000  0.6043638400000000  0.5000000000000000   0.3956361600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3956361600000000  0.5000000000000000   0.7615965900000000  0.0000000000000000  0.2443354700000000   0.2384034100000000  0.2384034100000000  0.2443354700000000   0.0000000000000000  0.7615965900000000  0.7556645300000000   0.2384034100000000  0.2384034100000000  0.7556645300000000   0.0000000000000000  0.7615965900000000  0.2443354700000000   0.7615965900000000  0.0000000000000000  0.7556645300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3 0.000 0.000 0.000