# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb424e32-da98-48f2-b0de-56081a7b39d7/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 BaTi2O5 / Pnma (62) / materials id 558159](https://mdr.nims.go.jp/datasets/e2434c06-831f-4853-b78f-a855a71fda55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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 Ti O   1.0    10.2649549800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9123213600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8826956199999998 Ba Ti O   4   8  20Direct   0.0506311400000000  0.2500000000000000  0.1762911500000000   0.4493688600000000  0.7500000000000000  0.6762911500000000   0.5506311400000000  0.2500000000000000  0.3237088500000000   0.9493688600000000  0.7500000000000000  0.8237088500000000   0.2328728300000000  0.7500000000000000  0.3969431800000000   0.8539694400000000  0.7500000000000000  0.4083539800000000   0.1460305600000000  0.2500000000000000  0.5916460200000000   0.3539694400000000  0.7500000000000000  0.0916460200000000   0.7328728300000000  0.7500000000000000  0.1030568200000000   0.2671271700000000  0.2500000000000000  0.8969431800000001   0.7671271700000000  0.2500000000000000  0.6030568199999999   0.6460305600000000  0.2500000000000000  0.9083539800000000   0.2347496900000000  0.7500000000000000  0.2194017900000000   0.3267461200000000  0.2500000000000000  0.0697596400000000   0.3014408400000000  0.7500000000000000  0.9161050400000000   0.5126336600000000  0.7500000000000000  0.1498234000000000   0.4873663400000000  0.2500000000000000  0.8501765999999999   0.6985591600000001  0.2500000000000000  0.0838949600000000   0.9873663400000000  0.2500000000000000  0.6498234000000001   0.2652503100000000  0.2500000000000000  0.7194017900000000   0.8014408399999999  0.7500000000000000  0.5838949600000001   0.5987968800000000  0.2500000000000000  0.5754471400000001   0.7347496900000000  0.7500000000000000  0.2805982100000000   0.8267461200000000  0.2500000000000000  0.4302403600000000   0.6732538800000001  0.7500000000000000  0.9302403600000000   0.9012031200000000  0.7500000000000000  0.0754471400000000   0.4012031200000000  0.7500000000000000  0.4245528600000000   0.1732538800000000  0.7500000000000000  0.5697596400000000   0.1985591600000000  0.2500000000000000  0.4161050400000000   0.0126336600000000  0.7500000000000000  0.3501766000000000   0.0987968800000000  0.2500000000000000  0.9245528600000000   0.7652503100000000  0.2500000000000000  0.7805982100000000vasp-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     2     5     2 0.000 0.000 0.000