# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97f41d61-9584-4aca-9073-82a67ed556cc/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 Ba2Nb6Te2O21 / C2/m (12) / materials id 16998](https://mdr.nims.go.jp/datasets/4db6f6c1-1e22-4975-a71e-42371c4a7a34)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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>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 O Nb Te Ba   1.0    16.8326800399999996    0.0000000000000000    0.0093148500000000     0.0000000000000000    5.7152227599999996    0.0000000000000000    -1.1561448900000000    0.0000000000000000    9.6244036400000006 O Nb Te Ba  42  12   4   4Direct   0.0823428600000000  0.5000000000000000  0.7796736700000000   0.4176571400000000  0.0000000000000000  0.2203263300000000   0.2917408000000000  0.5000000000000000  0.6563794300000000   0.2082592000000000  0.0000000000000000  0.3436205700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0661787500000000  0.7577006900000001  0.2793209700000000   0.4338212500000000  0.2577006900000000  0.7206790300000000   0.4338212500000000  0.7422993099999999  0.7206790300000000   0.0661787500000000  0.2422993100000000  0.2793209700000000   0.3526903200000000  0.7468756200000000  0.4463781600000000   0.0000000000000000  0.7248311599999999  0.0000000000000000   0.0000000000000000  0.2751688400000000  0.0000000000000000   0.3582189500000000  0.0000000000000000  0.8982984800000000   0.1417810500000000  0.5000000000000000  0.1017015200000000   0.2180234000000000  0.2399926000000000  0.8332747100000000   0.2819766000000000  0.7399926000000000  0.1667252900000000   0.2819766000000000  0.2600074000000000  0.1667252900000000   0.2180234000000000  0.7600074000000000  0.8332747100000000   0.3526903200000000  0.2531243800000000  0.4463781600000000   0.1473096800000000  0.7531243800000000  0.5536218399999999   0.1473096800000000  0.2468756200000000  0.5536218399999999   0.5823428600000000  0.0000000000000000  0.7796736700000000   0.9176571400000000  0.5000000000000000  0.2203263300000000   0.7917408000000000  0.0000000000000000  0.6563794300000000   0.7082592000000000  0.5000000000000000  0.3436205700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5661787500000000  0.2577006900000000  0.2793209700000000   0.9338212500000000  0.7577006900000001  0.7206790300000000   0.9338212500000000  0.2422993100000000  0.7206790300000000   0.5661787500000000  0.7422993099999999  0.2793209700000000   0.8526903200000000  0.2468756200000000  0.4463781600000000   0.5000000000000000  0.2248311600000000  0.0000000000000000   0.5000000000000000  0.7751688400000000  0.0000000000000000   0.8582189500000000  0.5000000000000000  0.8982984800000000   0.6417810500000001  0.0000000000000000  0.1017015200000000   0.7180234000000000  0.7399926000000000  0.8332747100000000   0.7819766000000000  0.2399926000000000  0.1667252900000000   0.7819766000000000  0.7600074000000000  0.1667252900000000   0.7180234000000000  0.2600074000000000  0.8332747100000000   0.8526903200000000  0.7531243800000000  0.4463781600000000   0.6473096800000000  0.2531243800000000  0.5536218399999999   0.6473096800000000  0.7468756200000000  0.5536218399999999   0.1771404900000000  0.5000000000000000  0.6719847200000000   0.3228595100000000  0.0000000000000000  0.3280152800000000   0.4806312800000000  0.0000000000000000  0.8378284600000000   0.0193687200000000  0.5000000000000000  0.1621715400000000   0.0988036200000000  0.0000000000000000  0.4160008200000000   0.4011963800000000  0.5000000000000000  0.5839991800000000   0.6771404900000000  0.0000000000000000  0.6719847200000000   0.8228595100000000  0.5000000000000000  0.3280152800000000   0.9806312800000000  0.5000000000000000  0.8378284600000000   0.5193687200000000  0.0000000000000000  0.1621715400000000   0.5988036200000000  0.5000000000000000  0.4160008200000000   0.9011963800000000  0.0000000000000000  0.5839991800000000   0.2254398000000000  0.5000000000000000  0.2508941700000000   0.2745602000000000  0.0000000000000000  0.7491058300000000   0.7254398000000000  0.0000000000000000  0.2508941700000000   0.7745602000000000  0.5000000000000000  0.7491058300000000   0.3595648100000000  0.5000000000000000  0.9684359900000000   0.1404351900000000  0.0000000000000000  0.0315640100000000   0.8595648100000000  0.0000000000000000  0.9684359900000000   0.6404351900000000  0.5000000000000000  0.0315640100000000vasp-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     3     2 0.000 0.000 0.000