# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e089e22a-8699-42d0-9aa2-d478b4b06ab6/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 BaTiO3 / C222_1 (20) / materials id 558125](https://mdr.nims.go.jp/datasets/e5253163-49a4-46d4-8fa2-c02935f9296e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_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/POSCAR-unitcell Ba Ti O   1.0     5.7393274500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8878333299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9457731599999999 Ba Ti O  12  12  36Direct   0.4868859600000000  0.8339830800000000  0.9034883400000000   0.4868859600000000  0.1660169200000000  0.0965116600000000   0.5131140400000000  0.1660169200000000  0.4034883400000000   0.5000000000000000  0.5005118700000000  0.7500000000000000   0.5000000000000000  0.4994881300000000  0.2500000000000000   0.5131140400000000  0.8339830800000000  0.5965116600000000   0.9868859600000000  0.3339830800000000  0.9034883400000000   0.9868859600000000  0.6660169200000000  0.0965116600000000   0.0131140400000000  0.6660169200000000  0.4034883400000000   0.0000000000000000  0.0005118700000000  0.7500000000000000   0.0000000000000000  0.9994881300000000  0.2500000000000000   0.0131140400000000  0.3339830800000000  0.5965116600000000   0.4787508600000000  0.8320170800000000  0.1539305000000000   0.4787508600000000  0.1679829200000000  0.8460695000000000   0.0240193200000000  0.0000000000000000  0.5000000000000000   0.5212491400000000  0.8320170800000000  0.3460695000000000   0.9759806800000000  0.0000000000000000  0.0000000000000000   0.5212491400000000  0.1679829200000000  0.6539305000000000   0.9787508600000000  0.3320170800000000  0.1539305000000000   0.9787508600000000  0.6679829200000000  0.8460695000000000   0.5240193200000001  0.5000000000000000  0.5000000000000000   0.0212491400000000  0.3320170800000000  0.3460695000000000   0.4759806800000000  0.5000000000000000  0.0000000000000000   0.0212491400000000  0.6679829200000000  0.6539305000000000   0.5006742100000000  0.6647804100000000  0.4196605500000000   0.2480354800000000  0.0823170200000000  0.5809793200000000   0.7254964699999999  0.2439768600000000  0.7474976200000000   0.2478198800000000  0.0836964300000000  0.9194685499999999   0.5006742100000000  0.3352195900000000  0.5803394500000000   0.7519645200000000  0.9176829800000000  0.0809793200000000   0.2478198800000000  0.9163035700000000  0.0805314500000000   0.2745035300000000  0.2439768600000000  0.7525023800000000   0.5000000000000000  0.9809478200000000  0.2500000000000000   0.4993257900000000  0.6647804100000000  0.0803394500000000   0.7521801200000000  0.0836964300000000  0.5805314500000001   0.5000000000000000  0.0190521800000000  0.7500000000000000   0.2480354800000000  0.9176829800000000  0.4190206800000000   0.4993257900000000  0.3352195900000000  0.9196605500000000   0.7519645200000000  0.0823170200000000  0.9190206800000000   0.2745035300000000  0.7560231400000000  0.2474976200000000   0.7254964699999999  0.7560231400000000  0.2525023800000000   0.7521801200000000  0.9163035700000000  0.4194685500000000   0.0006742100000000  0.1647804100000000  0.4196605500000000   0.7480354800000000  0.5823170200000001  0.5809793200000000   0.2254964700000000  0.7439768600000001  0.7474976200000000   0.7478198800000000  0.5836964300000000  0.9194685499999999   0.0006742100000000  0.8352195900000000  0.5803394500000000   0.2519645200000000  0.4176829800000000  0.0809793200000000   0.7478198800000000  0.4163035700000000  0.0805314500000000   0.7745035300000001  0.7439768600000001  0.7525023800000000   0.0000000000000000  0.4809478200000000  0.2500000000000000   0.9993257900000000  0.1647804100000000  0.0803394500000000   0.2521801200000000  0.5836964300000000  0.5805314500000001   0.0000000000000000  0.5190521800000000  0.7500000000000000   0.7480354800000000  0.4176829800000000  0.4190206800000000   0.9993257900000000  0.8352195900000000  0.9196605500000000   0.2519645200000000  0.5823170200000001  0.9190206800000000   0.7745035300000001  0.2560231400000000  0.2474976200000000   0.2254964700000000  0.2560231400000000  0.2525023800000000   0.2521801200000000  0.4163035700000000  0.4194685500000000vasp-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     1 0.000 0.000 0.000