# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f07c471-3d24-4579-8d75-294c5db3cad7/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 Ba3SrTa2O9 / P6_3/m (176) / materials id 540950](https://mdr.nims.go.jp/datasets/0c013449-b889-4504-884c-176ddc7686c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <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>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Sr Ta O   1.0     6.0628561100000002    0.0000000500000000    0.0000000000000000    -3.0314281200000002    5.2505873799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4696128799999997 Ba Sr Ta O   6   2   4  18Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.1207384700000000   0.6666666700000000  0.3333333300000000  0.6207384700000000   0.6666666700000000  0.3333333300000000  0.8792615300000000   0.3333333300000000  0.6666666700000000  0.3792615300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.8452750600000000   0.6666666700000000  0.3333333300000000  0.3452750600000000   0.6666666700000000  0.3333333300000000  0.1547249400000000   0.3333333300000000  0.6666666700000000  0.6547249399999999   0.9563521000000000  0.5246665200000000  0.2500000000000000   0.4316855900000000  0.9563521000000000  0.7500000000000000   0.5246665200000000  0.5683144099999999  0.7500000000000000   0.4753334800000000  0.4316855900000000  0.2500000000000000   0.5683144099999999  0.0436479000000000  0.2500000000000000   0.0436479000000000  0.4753334800000000  0.7500000000000000   0.3527524900000000  0.1131693900000000  0.0989423600000000   0.2395831100000000  0.3527524900000000  0.5989423600000000   0.1131693900000000  0.7604168900000000  0.5989423600000000   0.8868306100000000  0.2395831100000000  0.0989423600000000   0.7604168900000000  0.6472475100000000  0.0989423600000000   0.6472475100000000  0.8868306100000000  0.5989423600000000   0.6472475100000000  0.8868306100000000  0.9010576400000000   0.7604168900000000  0.6472475100000000  0.4010576400000000   0.8868306100000000  0.2395831100000000  0.4010576400000000   0.1131693900000000  0.7604168900000000  0.9010576400000000   0.2395831100000000  0.3527524900000000  0.9010576400000000   0.3527524900000000  0.1131693900000000  0.4010576400000000vasp-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     1 0.000 0.000 0.000