# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0015cf6-cf24-474c-8ac8-d5786fbf21ad/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 ScBiO3 / R3c (161) / materials id 754009](https://mdr.nims.go.jp/datasets/2ceea079-e821-4a0b-9f8a-442f205ed905)

## 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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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>  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 Sc Bi O   1.0     5.7130319600000004    0.0000000000000000    0.0000000000000000    -2.8565159699999998    4.9476307999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3032175600000002 Sc Bi O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.1124321800000000   0.0000000000000000  0.0000000000000000  0.2790988500000000   0.3333333300000000  0.6666666700000000  0.4457655200000000   0.6666666700000000  0.3333333300000000  0.6124321800000000   0.0000000000000000  0.0000000000000000  0.7790988500000000   0.3333333300000000  0.6666666700000000  0.9457655200000000   0.6666666700000000  0.3333333300000000  0.3314038300000000   0.3333333300000000  0.6666666700000000  0.1647371700000000   0.3333333300000000  0.6666666700000000  0.6647371700000000   0.0000000000000000  0.0000000000000000  0.4980705000000000   0.0000000000000000  0.0000000000000000  0.9980705000000000   0.6666666700000000  0.3333333300000000  0.8314038300000000   0.3574670500000000  0.2670270800000000  0.2148020700000000   0.5762266899999999  0.6003604100000000  0.0481354000000000   0.0241337200000000  0.4237733100000000  0.0481354000000000   0.9095600200000000  0.6425329500000000  0.2148020700000000   0.7329729199999999  0.0904399800000000  0.2148020700000000   0.3996395900000000  0.9758662800000000  0.0481354000000000   0.0241337200000000  0.6003604100000000  0.5481354000000001   0.2428933600000000  0.9336937400000000  0.3814687300000000   0.6908003800000000  0.7571066399999999  0.3814687300000000   0.5762266899999999  0.9758662800000000  0.5481354000000001   0.3996395900000000  0.4237733100000000  0.5481354000000001   0.0663062600000000  0.3091996200000000  0.3814687300000000   0.6908003800000000  0.9336937400000000  0.8814687300000000   0.9095600200000000  0.2670270800000000  0.7148020700000000   0.3574670500000000  0.0904399800000000  0.7148020700000000   0.2428933600000000  0.3091996200000000  0.8814687300000000   0.0663062600000000  0.7571066399999999  0.8814687300000000   0.7329729199999999  0.6425329500000000  0.7148020700000000vasp-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