# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/195caf74-0017-4ead-ac5f-ab4ba2618425/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 Sr2LaTa3O11 / Immm (71) / materials id 557028](https://mdr.nims.go.jp/datasets/247615bd-4695-4bea-b8fc-5196616850d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  88</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 Sr La Ta O   1.0     3.9436190400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6890265299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.5914657100000014 Sr La Ta O   4   2   6  22Direct   0.0000000000000000  0.0000000000000000  0.2054618700000000   0.5000000000000000  0.5000000000000000  0.2945381300000000   0.5000000000000000  0.5000000000000000  0.7054618699999999   0.0000000000000000  0.0000000000000000  0.7945381300000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1349770500000000   0.0000000000000000  0.0000000000000000  0.3650229500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6349770500000000   0.5000000000000000  0.5000000000000000  0.8650229500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2646950200000000  0.0594230100000000   0.5000000000000000  0.7353049800000000  0.0594230100000000   0.0000000000000000  0.7610672199999999  0.3050854000000000   0.5000000000000000  0.2610672200000000  0.1949146000000000   0.0000000000000000  0.2353049800000000  0.4405769900000000   0.0000000000000000  0.7646950200000000  0.4405769900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1197358600000000   0.5000000000000000  0.0000000000000000  0.3802641400000000   0.5000000000000000  0.7389327800000001  0.1949146000000000   0.0000000000000000  0.2389327800000000  0.3050854000000000   0.0000000000000000  0.7646950200000000  0.5594230099999999   0.0000000000000000  0.2353049800000000  0.5594230099999999   0.5000000000000000  0.2610672200000000  0.8050854000000001   0.0000000000000000  0.7610672199999999  0.6949145999999999   0.5000000000000000  0.7353049800000000  0.9405769900000001   0.5000000000000000  0.2646950200000000  0.9405769900000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6197358600000000   0.0000000000000000  0.5000000000000000  0.8802641400000000   0.0000000000000000  0.2389327800000000  0.6949145999999999   0.5000000000000000  0.7389327800000001  0.8050854000000001vasp-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     5     3     1 0.000 0.000 0.000