# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4d98c28-ae02-40ea-894f-7f727812b1bb/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 Ba3Ta2CdO9 / P-3m1 (164) / materials id 554669](https://mdr.nims.go.jp/datasets/44de3751-5cb2-4c56-bba9-8fdb69f89ba1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 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>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 Ta Cd O   1.0     5.8747648999999997    0.0000000000000000    0.0000000000000000    -2.9373824499999999    5.0876956399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2633299800000000 Ba Ta Cd O   3   2   1   9Direct   0.6666666700000000  0.3333333300000000  0.3379396800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6620603199999999   0.3333333300000000  0.6666666700000000  0.1670844700000000   0.6666666700000000  0.3333333300000000  0.8329155300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3524556800000000  0.1762278400000000  0.6863638000000001   0.8237721600000000  0.6475443200000000  0.6863638000000001   0.1762278400000000  0.3524556800000000  0.3136362000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1762278400000000  0.8237721600000000  0.3136362000000000   0.6475443200000000  0.8237721600000000  0.3136362000000000   0.8237721600000000  0.1762278400000000  0.6863638000000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000