# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9e6ef7e-c183-4612-be8a-7e171795caa9/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 Ba3Zn6Si4TeO20 / C2/m (12) / materials id 543034](https://mdr.nims.go.jp/datasets/286e58fd-71f9-4568-bbc9-7028060b017f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  80</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 Zn Si Te O   1.0    15.9325806100000005    0.0000000000000000    0.0293631000000000     0.0000000000000000   11.5242969800000008    0.0000000000000000    -1.5192907800000000    0.0000000000000000    4.9134388500000004 Ba Zn Si Te O   6  12   8   2  40Direct   0.7130829800000000  0.5000000000000000  0.7505623500000000   0.2869170200000000  0.5000000000000000  0.2494376500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2130829800000000  0.0000000000000000  0.7505623500000000   0.7869170200000000  0.0000000000000000  0.2494376500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.8459375099999999  0.5000000000000000   0.0000000000000000  0.1540624900000000  0.5000000000000000   0.8561871500000000  0.7793900200000000  0.8276568500000000   0.1438128500000000  0.7793900200000000  0.1723431500000000   0.1438128500000000  0.2206099800000000  0.1723431500000000   0.8561871500000000  0.2206099800000000  0.8276568500000000   0.5000000000000000  0.3459375100000000  0.5000000000000000   0.5000000000000000  0.6540624900000001  0.5000000000000000   0.3561871500000000  0.2793900200000000  0.8276568500000000   0.6438128500000000  0.2793900200000000  0.1723431500000000   0.6438128500000000  0.7206099800000000  0.1723431500000000   0.3561871500000000  0.7206099800000000  0.8276568500000000   0.8503356800000000  0.6310606599999999  0.3431359700000000   0.1496643200000000  0.6310606599999999  0.6568640299999999   0.1496643200000000  0.3689393400000000  0.6568640299999999   0.8503356800000000  0.3689393400000000  0.3431359700000000   0.3503356800000000  0.1310606600000000  0.3431359700000000   0.6496643200000001  0.1310606600000000  0.6568640299999999   0.6496643200000001  0.8689393400000001  0.6568640299999999   0.3503356800000000  0.8689393400000001  0.3431359700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7488133699999999  0.6333044700000000  0.3444421100000000   0.2511866300000000  0.6333044700000000  0.6555578900000000   0.2511866300000000  0.3666955300000000  0.6555578900000000   0.7488133699999999  0.3666955300000000  0.3444421100000000   0.9106682200000000  0.7262960300000000  0.5519144499999999   0.0893317800000000  0.7262960300000000  0.4480855500000000   0.0893317800000000  0.2737039700000000  0.4480855500000000   0.9106682200000000  0.2737039700000000  0.5519144499999999   0.8586804200000000  0.6354708900000000  0.0339793900000000   0.1413195800000000  0.6354708900000000  0.9660206099999999   0.1413195800000000  0.3645291100000000  0.9660206099999999   0.8586804200000000  0.3645291100000000  0.0339793900000000   0.5696411400000000  0.5000000000000000  0.3699300300000000   0.4303588600000000  0.5000000000000000  0.6300699700000000   0.9281211600000000  0.8816931400000000  0.1067286200000000   0.0718788400000000  0.8816931400000000  0.8932713800000001   0.0718788400000000  0.1183068600000000  0.8932713800000001   0.9281211600000000  0.1183068600000000  0.1067286200000000   0.8911353900000000  0.5000000000000000  0.4670027900000000   0.1088646100000000  0.5000000000000000  0.5329972100000000   0.2488133700000000  0.1333044700000000  0.3444421100000000   0.7511866300000000  0.1333044700000000  0.6555578900000000   0.7511866300000000  0.8666955300000000  0.6555578900000000   0.2488133700000000  0.8666955300000000  0.3444421100000000   0.4106682200000000  0.2262960300000000  0.5519144499999999   0.5893317800000000  0.2262960300000000  0.4480855500000000   0.5893317800000000  0.7737039700000000  0.4480855500000000   0.4106682200000000  0.7737039700000000  0.5519144499999999   0.3586804200000000  0.1354708900000000  0.0339793900000000   0.6413195800000000  0.1354708900000000  0.9660206099999999   0.6413195800000000  0.8645291100000000  0.9660206099999999   0.3586804200000000  0.8645291100000000  0.0339793900000000   0.0696411400000000  0.0000000000000000  0.3699300300000000   0.9303588600000000  0.0000000000000000  0.6300699700000000   0.4281211600000000  0.3816931400000000  0.1067286200000000   0.5718788400000000  0.3816931400000000  0.8932713800000001   0.5718788400000000  0.6183068600000000  0.8932713800000001   0.4281211600000000  0.6183068600000000  0.1067286200000000   0.3911353900000000  0.0000000000000000  0.4670027900000000   0.6088646099999999  0.0000000000000000  0.5329972100000000vasp-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     1     2     4 0.000 0.000 0.000