# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d6690b0-47fb-436d-8ffb-acaaf1a83475/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 SrTa4O11 / P6_322 (182) / materials id 541462](https://mdr.nims.go.jp/datasets/720a3c08-9157-4618-a1be-edbf13c9863f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>    <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 Ta O   1.0     6.2465574600000000    0.0000000000000000    0.0000000000000000    -3.1232787399999999    5.4096774500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3864027500000002 Sr Ta O   2   8  22Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.0000000000000000  0.3595551000000000  0.0000000000000000   0.6404449000000000  0.0000000000000000  0.5000000000000000   0.3595551000000000  0.3595551000000000  0.5000000000000000   0.6404449000000000  0.6404449000000000  0.0000000000000000   0.3595551000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6404449000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5351767300000000   0.6666666700000000  0.3333333300000000  0.0351767300000000   0.6666666700000000  0.3333333300000000  0.4648232700000000   0.3333333300000000  0.6666666700000000  0.9648232700000000   0.0000000000000000  0.7527944000000000  0.0000000000000000   0.2472056000000000  0.0000000000000000  0.5000000000000000   0.7527944000000000  0.7527944000000000  0.5000000000000000   0.2472056000000000  0.2472056000000000  0.0000000000000000   0.7527944000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2472056000000000  0.5000000000000000   0.5659411500000000  0.9381327100000000  0.3456769100000000   0.6278084300000000  0.5659411500000000  0.8456769100000000   0.9381327100000000  0.3721915700000000  0.8456769100000000   0.0618672900000000  0.6278084300000000  0.3456769100000000   0.3721915700000000  0.4340588500000000  0.3456769100000000   0.4340588500000000  0.3721915700000000  0.6543230900000000   0.9381327100000000  0.5659411500000000  0.6543230900000000   0.4340588500000000  0.0618672900000000  0.8456769100000000   0.6278084300000000  0.0618672900000000  0.6543230900000000   0.3721915700000000  0.9381327100000000  0.1543230900000000   0.5659411500000000  0.6278084300000000  0.1543230900000000   0.0618672900000000  0.4340588500000000  0.1543230900000000vasp-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     4     4     2 0.000 0.000 0.000