# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d459617b-6e96-4c01-9dd6-bf1f81eded3f/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 Si3Bi2O9 / P6_3/m (176) / materials id 558672](https://mdr.nims.go.jp/datasets/7df54ace-f5dd-42d9-993f-1eb00796016f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 Si Bi O   1.0     6.7816307199999999   -0.0000000200000000    0.0000000000000000    -3.3908153500000000    5.8730644999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6176877100000002 Si Bi O   6   4  18Direct   0.7185994900000000  0.9380955900000000  0.7500000000000000   0.0619044100000000  0.7805039000000000  0.7500000000000000   0.2814005100000000  0.0619044100000000  0.2500000000000000   0.7805039000000000  0.7185994900000000  0.2500000000000000   0.2194961000000000  0.2814005100000000  0.7500000000000000   0.9380955900000000  0.2194961000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5282117800000000   0.6666666700000000  0.3333333300000000  0.9717882200000000   0.3333333300000000  0.6666666700000000  0.0282117800000000   0.3333333300000000  0.6666666700000000  0.4717882200000000   0.7504947800000000  0.9463374100000000  0.2500000000000000   0.0702635600000000  0.6540064900000000  0.6086437700000000   0.5837429300000000  0.9297364400000000  0.8913562300000000   0.8041573700000000  0.7504947800000000  0.7500000000000000   0.1958426300000000  0.2495052200000000  0.2500000000000000   0.6540064900000000  0.5837429300000000  0.3913562300000000   0.6540064900000000  0.5837429300000000  0.1086437700000000   0.9463374100000000  0.1958426300000000  0.7500000000000000   0.2495052200000000  0.0536625900000000  0.7500000000000000   0.3459935100000000  0.4162570700000000  0.6086437700000000   0.9297364400000000  0.3459935100000000  0.3913562300000000   0.3459935100000000  0.4162570700000000  0.8913562300000000   0.4162570700000000  0.0702635600000000  0.1086437700000000   0.4162570700000000  0.0702635600000000  0.3913562300000000   0.0536625900000000  0.8041573700000000  0.2500000000000000   0.9297364400000000  0.3459935100000000  0.1086437700000000   0.5837429300000000  0.9297364400000000  0.6086437700000000   0.0702635600000000  0.6540064900000000  0.8913562300000000vasp-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     3     2 0.000 0.000 0.000