# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99fd483c-da47-4ca2-836c-a37a87e85d5a/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 Ba3SrNb2O9 / P6_3/m (176) / materials id 540949](https://mdr.nims.go.jp/datasets/59be5976-ce35-4a35-beab-bf6c1a9289bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Sr Nb O   1.0     6.0694529299999997    0.0000000200000000    0.0000000000000000    -3.0347264900000002    5.2563004099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5511719500000005 Ba Sr Nb O   6   2   4  18Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.1237593400000000   0.6666666700000000  0.3333333300000000  0.6237593400000000   0.6666666700000000  0.3333333300000000  0.8762406600000000   0.3333333300000000  0.6666666700000000  0.3762406600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.8458615100000000   0.6666666700000000  0.3333333300000000  0.3458615100000000   0.6666666700000000  0.3333333300000000  0.1541384900000000   0.3333333300000000  0.6666666700000000  0.6541384900000000   0.9602230300000000  0.5272057400000000  0.2500000000000000   0.4330172900000000  0.9602230300000000  0.7500000000000000   0.5272057400000000  0.5669827100000000  0.7500000000000000   0.4727942600000000  0.4330172900000000  0.2500000000000000   0.5669827100000000  0.0397769700000000  0.2500000000000000   0.0397769700000000  0.4727942600000000  0.7500000000000000   0.3503351600000000  0.1113027700000000  0.0994571400000000   0.2390323900000000  0.3503351600000000  0.5994571399999999   0.1113027700000000  0.7609676100000000  0.5994571399999999   0.8886972300000000  0.2390323900000000  0.0994571400000000   0.7609676100000000  0.6496648400000000  0.0994571400000000   0.6496648400000000  0.8886972300000000  0.5994571399999999   0.6496648400000000  0.8886972300000000  0.9005428600000001   0.7609676100000000  0.6496648400000000  0.4005428600000000   0.8886972300000000  0.2390323900000000  0.4005428600000000   0.1113027700000000  0.7609676100000000  0.9005428600000001   0.2390323900000000  0.3503351600000000  0.9005428600000001   0.3503351600000000  0.1113027700000000  0.4005428600000000vasp-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     4     4     1 0.000 0.000 0.000