# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d44ba3a-c7bc-489c-b808-f996e7f63d0a/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 Ba2Ta2O7 / Imma (74) / materials id 769571](https://mdr.nims.go.jp/datasets/ec9cc7ec-7919-4e7e-868c-695711313d41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  56</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 Ba Ta O   1.0     7.6388768000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7003252700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9686248099999997 Ba Ta O   8   8  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8102179400000000  0.3813134400000000  0.4183240200000000   0.0000000000000000  0.0908019300000000  0.7102289399999999   0.5000000000000000  0.7500000000000000  0.6648560600000000   0.5000000000000000  0.0908019300000000  0.7897710600000000   0.1897820600000000  0.1186865600000000  0.4183240200000000   0.1897820600000000  0.8813134400000000  0.5816759800000000   0.1897820600000000  0.3813134400000000  0.4183240200000000   0.8102179400000000  0.6186865600000000  0.5816759800000000   0.8102179400000000  0.8813134400000000  0.5816759800000000   0.8102179400000000  0.1186865600000000  0.4183240200000000   0.5000000000000000  0.9091980700000000  0.2102289400000000   0.5000000000000000  0.2500000000000000  0.3351439400000000   0.0000000000000000  0.9091980700000000  0.2897710600000000   0.1897820600000000  0.6186865600000000  0.5816759800000000   0.3102179400000000  0.8813134400000000  0.9183240200000000   0.5000000000000000  0.5908019300000000  0.2102289400000000   0.0000000000000000  0.2500000000000000  0.1648560600000000   0.0000000000000000  0.5908019300000000  0.2897710600000000   0.6897820600000000  0.6186865600000000  0.9183240200000000   0.6897820600000000  0.3813134400000000  0.0816759800000000   0.6897820600000000  0.8813134400000000  0.9183240200000000   0.3102179400000000  0.1186865600000000  0.0816759800000000   0.3102179400000000  0.3813134400000000  0.0816759800000000   0.3102179400000000  0.6186865600000000  0.9183240200000000   0.0000000000000000  0.4091980700000000  0.7102289399999999   0.0000000000000000  0.7500000000000000  0.8351439400000000   0.5000000000000000  0.4091980700000000  0.7897710600000000   0.6897820600000000  0.1186865600000000  0.0816759800000000vasp-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     3     2     2 0.000 0.000 0.000