# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59cba575-c9b6-4855-b893-50834a35a654/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 Ba(Si3N4)2 / Imm2 (44) / materials id 567771](https://mdr.nims.go.jp/datasets/59ed655a-0d11-4c07-8602-05732edea4d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Si N   1.0     7.9427525599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3737829300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8413366299999998 Ba Si N   2  12  16Direct   0.5000000000000000  0.5000000000000000  0.3318337300000000   0.0000000000000000  0.0000000000000000  0.8318337300000000   0.7014908700000000  0.1606841900000000  0.3481736700000000   0.2985091300000000  0.8393158100000000  0.3481736700000000   0.7014908700000000  0.8393158100000000  0.3481736700000000   0.2985091300000000  0.1606841900000000  0.3481736700000000   0.5000000000000000  0.8723311200000000  0.8539600500000000   0.5000000000000000  0.1276688800000000  0.8539600500000000   0.2014908700000000  0.6606841900000000  0.8481736700000000   0.7985091300000000  0.3393158100000000  0.8481736700000000   0.2014908700000000  0.3393158100000000  0.8481736700000000   0.7985091300000000  0.6606841900000000  0.8481736700000000   0.0000000000000000  0.3723311200000000  0.3539600500000000   0.0000000000000000  0.6276688800000000  0.3539600500000000   0.5000000000000000  0.1832288700000000  0.1991421000000000   0.3196307500000000  0.2004553300000000  0.7009644700000000   0.6803692500000000  0.7995446700000000  0.7009644700000000   0.7863051800000000  0.0000000000000000  0.2883547100000000   0.6803692500000000  0.2004553300000000  0.7009644700000000   0.3196307500000000  0.7995446700000000  0.7009644700000000   0.2136948200000000  0.0000000000000000  0.2883547100000000   0.5000000000000000  0.8167711300000000  0.1991421000000000   0.0000000000000000  0.6832288700000000  0.6991421000000000   0.8196307500000000  0.7004553300000000  0.2009644700000000   0.1803692500000000  0.2995446700000000  0.2009644700000000   0.2863051800000000  0.5000000000000000  0.7883547100000000   0.1803692500000000  0.7004553300000000  0.2009644700000000   0.8196307500000000  0.2995446700000000  0.2009644700000000   0.7136948200000000  0.5000000000000000  0.7883547100000000   0.0000000000000000  0.3167711300000000  0.6991421000000000vasp-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     4 0.000 0.000 0.000