# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e7e75c3-eb4c-4a50-88a5-f10e3c2527ad/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 Ba3Sc(BO3)3 / P6_3cm (185) / materials id 14972](https://mdr.nims.go.jp/datasets/e61cfb14-a4a2-4964-908f-eab949916a4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 B O Sc Ba   1.0     9.2825779599999994    0.0000000000000000    0.0000000000000000    -4.6412889799999997    8.0389483300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1012698299999997 B O Sc Ba  18  54   6  18Direct   0.6608016999999999  0.6608016999999999  0.2938260300000000   0.6608016999999999  0.0000000000000000  0.7938260300000000   0.0000000000000000  0.6608016999999999  0.7938260300000000   0.0000000000000000  0.3391983000000000  0.2938260300000000   0.3391983000000000  0.0000000000000000  0.2938260300000000   0.3391983000000000  0.3391983000000000  0.7938260300000000   0.6725731500000001  0.6725731500000001  0.6501337500000000   0.6725731500000001  0.0000000000000000  0.1501337500000000   0.0000000000000000  0.6725731500000001  0.1501337500000000   0.0000000000000000  0.3274268500000000  0.6501337500000000   0.3274268500000000  0.0000000000000000  0.6501337500000000   0.3274268500000000  0.3274268500000000  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0.6794352200000000  0.8450012099999999   0.0000000000000000  0.0000000000000000  0.5013397900000001   0.0000000000000000  0.0000000000000000  0.0013397900000000vasp-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     2     2     1 0.000 0.000 0.000