# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c91f5e14-8579-44ff-87de-13ef16287eec/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 Ta2SnO6 / Cc (9) / materials id 556489](https://mdr.nims.go.jp/datasets/0f2d0134-0631-4128-9543-b235dca98505)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  96</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 = 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 Ta Sn O   1.0    17.2381976200000011    0.0000000000000000   -0.0030739000000000     0.0000000000000000    4.8627773100000002    0.0000000000000000    -0.1399511600000000    0.0000000000000000    5.5479185600000003 Ta Sn O   8   4  24Direct   0.3304206900000000  0.7425647100000000  0.8411237499999999   0.3304206900000000  0.2574352900000000  0.3411237500000000   0.1700958700000000  0.2425655900000000  0.6628171199999999   0.1700958700000000  0.7574344100000000  0.1628171200000000   0.8304206900000000  0.2425647100000000  0.8411237499999999   0.8304206900000000  0.7574352900000000  0.3411237500000000   0.6700958699999999  0.7425655900000000  0.6628171199999999   0.6700958699999999  0.2574344100000000  0.1628171200000000   0.0002580300000000  0.2346665600000000  0.2519722400000000   0.0002580300000000  0.7653334400000000  0.7519722400000000   0.5002580300000000  0.7346665600000000  0.2519722400000000   0.5002580300000000  0.2653334400000000  0.7519722400000000   0.1434185500000000  0.5380114600000000  0.4272405300000000   0.3570987800000000  0.9619843300000001  0.5766918599999999   0.2809058400000000  0.4387009400000000  0.6499179300000000   0.1434185500000000  0.4619885400000000  0.9272405300000000   0.4275868000000000  0.4219690400000000  0.4102946700000000   0.0729309300000000  0.0780230400000000  0.5936410800000000   0.4275868000000000  0.5780309600000000  0.9102946700000000   0.2196103800000000  0.0612913200000000  0.3540243100000000   0.0729309300000000  0.9219769600000000  0.0936410800000000   0.2809058400000000  0.5612990600000001  0.1499179300000000   0.2196103800000000  0.9387086800000000  0.8540243100000000   0.3570987800000000  0.0380156700000000  0.0766918600000000   0.6434185500000000  0.0380114600000000  0.4272405300000000   0.8570987800000001  0.4619843300000000  0.5766918599999999   0.7809058400000000  0.9387009400000000  0.6499179300000000   0.6434185500000000  0.9619885400000000  0.9272405300000000   0.9275868000000000  0.9219690400000000  0.4102946700000000   0.5729309300000001  0.5780230399999999  0.5936410800000000   0.9275868000000000  0.0780309600000000  0.9102946700000000   0.7196103800000000  0.5612913200000000  0.3540243100000000   0.5729309300000001  0.4219769600000000  0.0936410800000000   0.7809058400000000  0.0612990600000000  0.1499179300000000   0.7196103800000000  0.4387086800000000  0.8540243100000000   0.8570987800000001  0.5380156699999998  0.0766918600000000vasp-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     1     4     4 0.000 0.000 0.000