# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b6c22d9-ea5e-4a9f-9b0b-bb13caeef9d8/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 Be3Cd4Si3SO12 / P-43n (218) / materials id 17493](https://mdr.nims.go.jp/datasets/40d5b478-73ee-4c01-ad3f-e83b086e9d67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Be O Si S Cd   1.0     8.4731729100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4731729100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4731729100000006 Be O Si S Cd   6  24   6   2   8Direct   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.8560205200000000  0.4268966300000000  0.8566766800000000   0.8560205200000000  0.5731033700000000  0.1433233200000000   0.4268966300000000  0.8566766800000000  0.8560205200000000   0.5731033700000000  0.8566766800000000  0.1439794800000000   0.8566766800000000  0.8560205200000000  0.4268966300000000   0.1433233200000000  0.1439794800000000  0.4268966300000000   0.3560205200000000  0.3566766800000000  0.9268966300000000   0.1439794800000000  0.4268966300000000  0.1433233200000000   0.1439794800000000  0.5731033700000000  0.8566766800000000   0.5731033700000000  0.1433233200000000  0.8560205200000000   0.4268966300000000  0.1433233200000000  0.1439794800000000   0.8566766800000000  0.1439794800000000  0.5731033700000000   0.1433233200000000  0.8560205200000000  0.5731033700000000   0.9268966300000000  0.3560205200000000  0.3566766800000000   0.3566766800000000  0.9268966300000000  0.3560205200000000   0.6433233199999999  0.0731033700000000  0.3560205200000000   0.9268966300000000  0.6439794800000000  0.6433233199999999   0.6433233199999999  0.9268966300000000  0.6439794800000000   0.0731033700000000  0.6439794800000000  0.3566766800000000   0.0731033700000000  0.3560205200000000  0.6433233199999999   0.3566766800000000  0.0731033700000000  0.6439794800000000   0.3560205200000000  0.6433233199999999  0.0731033700000000   0.6439794800000000  0.3566766800000000  0.0731033700000000   0.6439794800000000  0.6433233199999999  0.9268966300000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3304426100000000  0.6695573900000000  0.3304426100000000   0.6695573900000000  0.3304426100000000  0.3304426100000000   0.8304426100000000  0.8304426100000000  0.1695573900000000   0.1695573900000000  0.8304426100000000  0.8304426100000000   0.8304426100000000  0.1695573900000000  0.8304426100000000   0.6695573900000000  0.6695573900000000  0.6695573900000000   0.1695573900000000  0.1695573900000000  0.1695573900000000   0.3304426100000000  0.3304426100000000  0.6695573900000000vasp-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     2 0.000 0.000 0.000