# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad75bf80-bb88-49a4-871f-f1e7deefceac/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 SrTa2O6 / Pnma (62) / materials id 17715](https://mdr.nims.go.jp/datasets/78b8ea51-3f24-4da7-bbf3-5e61e850533a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</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 Sr Ta   1.0    11.0436177900000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6317907500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5971367799999996 O Sr Ta  24   4   8Direct   0.8710220600000000  0.7500000000000000  0.1414224000000000   0.6289779400000000  0.2500000000000000  0.6414223999999999   0.1289779400000000  0.2500000000000000  0.8585776000000001   0.3710220600000000  0.7500000000000000  0.3585776000000000   0.8539574500000000  0.2500000000000000  0.9667435900000000   0.6460425500000000  0.7500000000000000  0.4667435900000000   0.1460425500000000  0.7500000000000000  0.0332564100000000   0.3539574500000000  0.2500000000000000  0.5332564100000000   0.5235881000000000  0.4652255600000000  0.2801789000000000   0.9764119000000000  0.5347744400000001  0.7801789000000000   0.4764119000000000  0.9652255600000000  0.7198211000000000   0.0235881000000000  0.0347744400000000  0.2198211000000000   0.2135954800000000  0.9492194700000000  0.6402034500000000   0.2864045200000000  0.0507805300000000  0.1402034500000000   0.7864045200000001  0.4492194700000000  0.3597965500000000   0.7135954799999999  0.5507805299999999  0.8597965500000000   0.7864045200000001  0.0507805300000000  0.3597965500000000   0.7135954799999999  0.9492194700000000  0.8597965500000000   0.2135954800000000  0.5507805299999999  0.6402034500000000   0.2864045200000000  0.4492194700000000  0.1402034500000000   0.9764119000000000  0.9652255600000000  0.7801789000000000   0.5235881000000000  0.0347744400000000  0.2801789000000000   0.0235881000000000  0.4652255600000000  0.2198211000000000   0.4764119000000000  0.5347744400000001  0.7198211000000000   0.4592470600000000  0.2500000000000000  0.9602195000000000   0.0407529400000000  0.7500000000000000  0.4602195000000000   0.5407529400000000  0.7500000000000000  0.0397805000000000   0.9592470600000000  0.2500000000000000  0.5397805000000000   0.3581487400000000  0.9959326800000000  0.4623463000000000   0.1418512600000000  0.0040673200000000  0.9623463000000000   0.6418512599999999  0.4959326800000000  0.5376537000000000   0.8581487400000000  0.5040673200000000  0.0376537000000000   0.6418512599999999  0.0040673200000000  0.5376537000000000   0.8581487400000000  0.9959326800000000  0.0376537000000000   0.3581487400000000  0.5040673200000000  0.4623463000000000   0.1418512600000000  0.4959326800000000  0.9623463000000000vasp-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     2     3     4 0.000 0.000 0.000