# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d973576f-df21-4a2c-a601-b6104aee074e/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 / Cmcm (63) / materials id 770239](https://mdr.nims.go.jp/datasets/72f0b049-2899-4532-aa11-61421e2a0d0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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     4.0396689500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   27.4453834999999984    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8662485400000000 Ba Ta O   8   8  28Direct   0.5000000000000000  0.7938024000000000  0.2500000000000000   0.5000000000000000  0.9473267300000000  0.7500000000000000   0.0000000000000000  0.7061976000000000  0.7500000000000000   0.0000000000000000  0.5526732700000000  0.2500000000000000   0.0000000000000000  0.2938024000000000  0.2500000000000000   0.0000000000000000  0.4473267300000000  0.7500000000000000   0.5000000000000000  0.2061976000000000  0.7500000000000000   0.5000000000000000  0.0526732700000000  0.2500000000000000   0.5000000000000000  0.6602979700000000  0.2500000000000000   0.5000000000000000  0.5558761200000000  0.7500000000000000   0.0000000000000000  0.8397020300000000  0.7500000000000000   0.0000000000000000  0.9441238800000000  0.2500000000000000   0.0000000000000000  0.1602979700000000  0.2500000000000000   0.0000000000000000  0.0558761200000000  0.7500000000000000   0.5000000000000000  0.3397020300000000  0.7500000000000000   0.5000000000000000  0.4441238800000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6007462400000000  0.5005242900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6007462400000000  0.9994757100000000   0.5000000000000000  0.7066342700000000  0.4784679400000000   0.5000000000000000  0.7066342700000000  0.0215320600000000   0.5000000000000000  0.9504021900000000  0.2500000000000000   0.5000000000000000  0.8487863800000000  0.7500000000000000   0.0000000000000000  0.5495978100000001  0.7500000000000000   0.0000000000000000  0.7933657300000000  0.9784679400000000   0.0000000000000000  0.7933657300000000  0.5215320600000000   0.0000000000000000  0.8992537600000000  0.4994757100000000   0.0000000000000000  0.6512136200000000  0.2500000000000000   0.0000000000000000  0.8992537600000000  0.0005242900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1007462400000000  0.5005242900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1007462400000000  0.9994757100000000   0.0000000000000000  0.2066342700000000  0.4784679400000000   0.0000000000000000  0.2066342700000000  0.0215320600000000   0.0000000000000000  0.4504021900000000  0.2500000000000000   0.0000000000000000  0.3487863800000000  0.7500000000000000   0.5000000000000000  0.0495978100000000  0.7500000000000000   0.5000000000000000  0.2933657300000000  0.9784679400000000   0.5000000000000000  0.2933657300000000  0.5215320600000000   0.5000000000000000  0.3992537600000000  0.4994757100000000   0.5000000000000000  0.1512136200000000  0.2500000000000000   0.5000000000000000  0.3992537600000000  0.0005242900000000vasp-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     1     3 0.000 0.000 0.000