# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/671b2c7b-caa7-4a13-a76e-3cbcad24a46a/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 Sr3Ta6(Si2O13)2 / P-62m (189) / materials id 17103](https://mdr.nims.go.jp/datasets/cca61abb-65d3-4a82-89d1-f3845c9b5d70)

## 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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr Ta   1.0     8.9356422400000000    0.0000000000000000    0.0000000000000000    -4.4678211200000000    7.7384931899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6347531000000002 O Si Sr Ta  26   4   3   6Direct   0.7864224700000000  0.0000000000000000  0.5000000000000000   0.2135775300000000  0.2135775300000000  0.5000000000000000   0.0000000000000000  0.7864224700000000  0.5000000000000000   0.3134640500000000  0.4900816300000000  0.7040194100000000   0.1766175800000000  0.6865359500000000  0.7040194100000000   0.5099183700000001  0.8233824199999999  0.7040194100000000   0.8233824199999999  0.5099183700000001  0.2959805900000000   0.5099183700000001  0.8233824199999999  0.2959805900000000   0.3134640500000000  0.4900816300000000  0.2959805900000000   0.1766175800000000  0.6865359500000000  0.2959805900000000   0.4900816300000000  0.3134640500000000  0.7040194100000000   0.6865359500000000  0.1766175800000000  0.7040194100000000   0.6865359500000000  0.1766175800000000  0.2959805900000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0000000000000000  0.7121865100000000  0.0000000000000000   0.2878134900000000  0.2878134900000000  0.0000000000000000   0.7121865100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1872901000000000  0.7719165100000001   0.8127099000000000  0.8127099000000000  0.2280834900000000   0.1872901000000000  0.0000000000000000  0.2280834900000000   0.1872901000000000  0.0000000000000000  0.7719165100000001   0.8127099000000000  0.8127099000000000  0.7719165100000001   0.0000000000000000  0.1872901000000000  0.2280834900000000   0.8233824199999999  0.5099183700000001  0.7040194100000000   0.4900816300000000  0.3134640500000000  0.2959805900000000   0.6666666700000000  0.3333333300000000  0.7881497300000000   0.6666666700000000  0.3333333300000000  0.2118502700000000   0.3333333300000000  0.6666666700000000  0.2118502700000000   0.3333333300000000  0.6666666700000000  0.7881497300000000   0.6008628499999999  0.6008628499999999  0.5000000000000000   0.3991371500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3991371500000000  0.5000000000000000   0.7615931900000000  0.0000000000000000  0.2452901500000000   0.2384068100000000  0.2384068100000000  0.2452901500000000   0.0000000000000000  0.7615931900000000  0.7547098500000000   0.2384068100000000  0.2384068100000000  0.7547098500000000   0.0000000000000000  0.7615931900000000  0.2452901500000000   0.7615931900000000  0.0000000000000000  0.7547098500000000vasp-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