# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6c45ace-baf3-4f90-8b50-e0cb078f9b77/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 SmBiO4 / C2/c (15) / materials id 768383](https://mdr.nims.go.jp/datasets/a70e24c0-c768-40c6-ba81-1ab161d99e87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  96</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 Sm Bi O   1.0     7.2747135600000004    0.0000000000000000   -0.0020849900000000     0.0000000000000000   11.2059070799999994    0.0000000000000000    -3.4145153800000001    0.0000000000000000    4.0449913200000003 Sm Bi O   4   4  16Direct   0.5000000000000000  0.6358857400000000  0.7500000000000000   0.5000000000000000  0.3641142600000000  0.2500000000000000   0.0000000000000000  0.1358857400000000  0.7500000000000000   0.0000000000000000  0.8641142600000000  0.2500000000000000   0.0000000000000000  0.3995547700000000  0.2500000000000000   0.0000000000000000  0.6004452300000001  0.7500000000000000   0.5000000000000000  0.8995547699999999  0.2500000000000000   0.5000000000000000  0.1004452300000000  0.7500000000000000   0.8276946400000000  0.7196505100000000  0.8301624599999999   0.2417212000000000  0.4737901100000000  0.7363573700000000   0.7582788000000000  0.4737901100000000  0.7636426300000000   0.8276946400000000  0.2803494900000000  0.3301624600000000   0.1723053600000000  0.7196505100000000  0.6698375400000001   0.2417212000000000  0.5262098900000001  0.2363573700000000   0.7582788000000000  0.5262098900000001  0.2636426300000000   0.1723053600000000  0.2803494900000000  0.1698375400000000   0.3276946400000000  0.2196505100000000  0.8301624599999999   0.7417212000000000  0.9737901100000000  0.7363573700000000   0.2582788000000000  0.9737901100000000  0.7636426300000000   0.3276946400000000  0.7803494900000000  0.3301624600000000   0.6723053600000000  0.2196505100000000  0.6698375400000001   0.7417212000000000  0.0262098900000000  0.2363573700000000   0.2582788000000000  0.0262098900000000  0.2636426300000000   0.6723053600000000  0.7803494900000000  0.1698375400000000vasp-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     2     5 0.000 0.000 0.000