# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/472f46e2-1035-4c36-95b6-2e0c7466787c/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 Ba4LiTa3O12 / P6_3mc (186) / materials id 16792](https://mdr.nims.go.jp/datasets/ec29d1b0-579f-4c82-9c86-3f129c036f55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Ba Ta   1.0     5.7808463500000000    0.0000000000000000    0.0000000000000000    -2.8904231700000000    5.0063598000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.0810136600000000 Li O Ba Ta   2  24   8   6Direct   0.0000000000000000  0.0000000000000000  0.1664139200000000   0.0000000000000000  0.0000000000000000  0.6664139200000000   0.8399211900000000  0.6798424000000001  0.7572188100000000   0.1600788100000000  0.3201576000000000  0.2572188100000000   0.6798424000000001  0.8399211900000000  0.2572188100000000   0.8399211900000000  0.1600788100000000  0.7572188100000000   0.1688342700000000  0.8311657299999999  0.8787751800000000   0.3376685400000000  0.1688342700000000  0.3787751800000000   0.8311657299999999  0.6623314600000000  0.3787751800000000   0.1688342700000000  0.3376685400000000  0.8787751800000000   0.6623314600000000  0.8311657299999999  0.8787751800000000   0.8311657299999999  0.1688342700000000  0.3787751800000000   0.1725869500000000  0.8274130500000000  0.6184422900000000   0.3451739100000000  0.1725869500000000  0.1184422900000000   0.1600788100000000  0.8399211900000000  0.2572188100000000   0.3201576000000000  0.1600788100000000  0.7572188100000000   0.4992106800000000  0.5007893200000000  0.9968087799999999   0.9984213500000000  0.4992106800000000  0.4968087800000000   0.5007893200000000  0.0015786500000000  0.4968087800000000   0.4992106800000000  0.9984213500000000  0.9968087799999999   0.0015786500000000  0.5007893200000000  0.9968087799999999   0.5007893200000000  0.4992106800000000  0.4968087800000000   0.8274130500000000  0.1725869500000000  0.1184422900000000   0.6548260900000000  0.8274130500000000  0.6184422900000000   0.1725869500000000  0.3451739100000000  0.6184422900000000   0.8274130500000000  0.6548260900000000  0.1184422900000000   0.0000000000000000  0.0000000000000000  0.0035562500000000   0.0000000000000000  0.0000000000000000  0.5035562499999999   0.3333333300000000  0.6666666700000000  0.1447686100000000   0.6666666700000000  0.3333333300000000  0.6447686100000001   0.3333333300000000  0.6666666700000000  0.3691904900000000   0.6666666700000000  0.3333333300000000  0.8691904900000000   0.6666666700000000  0.3333333300000000  0.2472600000000000   0.3333333300000000  0.6666666700000000  0.7472600000000000   0.0000000000000000  0.0000000000000000  0.3097466400000000   0.0000000000000000  0.0000000000000000  0.8097466400000000   0.3333333300000000  0.6666666700000000  0.5659870600000000   0.6666666700000000  0.3333333300000000  0.0659870600000000   0.3333333300000000  0.6666666700000000  0.9393418900000000   0.6666666700000000  0.3333333300000000  0.4393418900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1 0.000 0.000 0.000