# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36a3693b-ac44-408f-aa97-bf8ec2ff2672/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 Sm2Ti3(BiO6)2 / I4/mmm (139) / materials id 557438](https://mdr.nims.go.jp/datasets/eb380592-3901-42e1-933e-6a3a26b6e6c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   6</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</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/POSCAR-unitcell Sm Ti Bi O   1.0     3.7818655900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7818655900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   32.5192259700000008 Sm Ti Bi O   4   6   4  24Direct   0.5000000000000000  0.5000000000000000  0.4344682800000000   0.0000000000000000  0.0000000000000000  0.0655317200000000   0.0000000000000000  0.0000000000000000  0.9344682800000000   0.5000000000000000  0.5000000000000000  0.5655317200000001   0.5000000000000000  0.5000000000000000  0.1269096000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3730904000000000   0.0000000000000000  0.0000000000000000  0.6269096000000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8730903999999999   0.5000000000000000  0.5000000000000000  0.2894156600000000   0.0000000000000000  0.0000000000000000  0.2105843400000000   0.0000000000000000  0.0000000000000000  0.7894156600000000   0.5000000000000000  0.5000000000000000  0.7105843400000000   0.0000000000000000  0.0000000000000000  0.3181479100000000   0.0000000000000000  0.5000000000000000  0.3867527500000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3867527500000000   0.5000000000000000  0.0000000000000000  0.1132472500000000   0.0000000000000000  0.5000000000000000  0.1132472500000000   0.5000000000000000  0.5000000000000000  0.1818520900000000   0.0000000000000000  0.0000000000000000  0.4410671300000000   0.5000000000000000  0.5000000000000000  0.0589328700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8181479100000000   0.5000000000000000  0.0000000000000000  0.8867527500000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.8867527500000000   0.0000000000000000  0.5000000000000000  0.6132472500000000   0.5000000000000000  0.0000000000000000  0.6132472500000000   0.0000000000000000  0.0000000000000000  0.6818520900000000   0.5000000000000000  0.5000000000000000  0.9410671300000000   0.0000000000000000  0.0000000000000000  0.5589328700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     5     5     1 0.000 0.000 0.000