# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0e2c4f8-756e-4fcb-b51f-a1b0bc8fe168/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 La(SbO3)3 / Cmcm (63) / materials id 31418](https://mdr.nims.go.jp/datasets/75342ecc-711b-48eb-a48d-b0d87f5aeb5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 O Sb La   1.0     6.5658499399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8936200999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8041245099999994 O Sb La  36  12   4Direct   0.5000000000000000  0.4448490000000000  0.2500000000000000   0.5000000000000000  0.5551510000000000  0.7500000000000000   0.5000000000000000  0.6042060200000000  0.4250195500000000   0.5000000000000000  0.3957939800000000  0.9250195500000000   0.5000000000000000  0.3957939800000000  0.5749804500000000   0.5000000000000000  0.6042060200000000  0.0749804500000000   0.5000000000000000  0.8381562000000000  0.6183273300000001   0.5000000000000000  0.1618438000000000  0.1183273300000000   0.3054784700000000  0.1147565500000000  0.9006329000000000   0.6945215300000001  0.8852434500000000  0.4006329000000000   0.3054784700000000  0.8852434500000000  0.0993671000000000   0.6945215300000001  0.1147565500000000  0.5993671000000000   0.6945215300000001  0.8852434500000000  0.0993671000000000   0.3054784700000000  0.1147565500000000  0.5993671000000000   0.6945215300000001  0.1147565500000000  0.9006329000000000   0.3054784700000000  0.8852434500000000  0.4006329000000000   0.5000000000000000  0.8381562000000000  0.8816726700000000   0.5000000000000000  0.1618438000000000  0.3816726700000000   0.0000000000000000  0.9448490000000000  0.2500000000000000   0.0000000000000000  0.0551510000000000  0.7500000000000000   0.0000000000000000  0.1042060200000000  0.4250195500000000   0.0000000000000000  0.8957939800000000  0.9250195500000000   0.0000000000000000  0.8957939800000000  0.5749804500000000   0.0000000000000000  0.1042060200000000  0.0749804500000000   0.0000000000000000  0.3381562000000000  0.6183273300000001   0.0000000000000000  0.6618438000000000  0.1183273300000000   0.8054784699999999  0.6147565500000001  0.9006329000000000   0.1945215300000000  0.3852434500000000  0.4006329000000000   0.8054784699999999  0.3852434500000000  0.0993671000000000   0.1945215300000000  0.6147565500000001  0.5993671000000000   0.1945215300000000  0.3852434500000000  0.0993671000000000   0.8054784699999999  0.6147565500000001  0.5993671000000000   0.1945215300000000  0.6147565500000001  0.9006329000000000   0.8054784699999999  0.3852434500000000  0.4006329000000000   0.0000000000000000  0.3381562000000000  0.8816726700000000   0.0000000000000000  0.6618438000000000  0.3816726700000000   0.5000000000000000  0.6225890100000000  0.5916680100000000   0.5000000000000000  0.3774109900000000  0.0916680100000000   0.5000000000000000  0.3774109900000000  0.4083319900000000   0.5000000000000000  0.6225890100000000  0.9083319900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1225890100000000  0.5916680100000000   0.0000000000000000  0.8774109900000000  0.0916680100000000   0.0000000000000000  0.8774109900000000  0.4083319900000000   0.0000000000000000  0.1225890100000000  0.9083319900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2562641000000000  0.7500000000000000   0.5000000000000000  0.7437359000000000  0.2500000000000000   0.0000000000000000  0.7562641000000000  0.7500000000000000   0.0000000000000000  0.2437359000000000  0.2500000000000000vasp-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     2     2 0.000 0.000 0.000