# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96fcf7bc-f784-4442-85af-72d308c80f01/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 Be3Cd4Si3SeO12 / P-43n (218) / materials id 16793](https://mdr.nims.go.jp/datasets/d98d9971-331e-42a0-9903-e2dec4349658)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se Cd   1.0     8.5241523899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5241523899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5241523899999994 Be O Si Se 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   0.8551150900000000  0.4303110600000000  0.8557148300000000   0.8551150900000000  0.5696889400000000  0.1442851700000000   0.4303110600000000  0.8557148300000000  0.8551150900000000   0.5696889400000000  0.8557148300000000  0.1448849100000000   0.8557148300000000  0.8551150900000000  0.4303110600000000   0.1442851700000000  0.1448849100000000  0.4303110600000000   0.3551150900000000  0.3557148300000000  0.9303110600000000   0.1448849100000000  0.4303110600000000  0.1442851700000000   0.1448849100000000  0.5696889400000000  0.8557148300000000   0.5696889400000000  0.1442851700000000  0.8551150900000000   0.4303110600000000  0.1442851700000000  0.1448849100000000   0.8557148300000000  0.1448849100000000  0.5696889400000000   0.1442851700000000  0.8551150900000000  0.5696889400000000   0.9303110600000000  0.3551150900000000  0.3557148300000000   0.3557148300000000  0.9303110600000000  0.3551150900000000   0.6442851700000001  0.0696889400000000  0.3551150900000000   0.9303110600000000  0.6448849100000000  0.6442851700000001   0.6442851700000001  0.9303110600000000  0.6448849100000000   0.0696889400000000  0.6448849100000000  0.3557148300000000   0.0696889400000000  0.3551150900000000  0.6442851700000001   0.3557148300000000  0.0696889400000000  0.6448849100000000   0.3551150900000000  0.6442851700000001  0.0696889400000000   0.6448849100000000  0.3557148300000000  0.0696889400000000   0.6448849100000000  0.6442851700000001  0.9303110600000000   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   0.3247007200000000  0.6752992799999999  0.3247007200000000   0.6752992799999999  0.3247007200000000  0.3247007200000000   0.8247007200000001  0.8247007200000001  0.1752992800000000   0.1752992800000000  0.8247007200000001  0.8247007200000001   0.8247007200000001  0.1752992800000000  0.8247007200000001   0.6752992799999999  0.6752992799999999  0.6752992799999999   0.1752992800000000  0.1752992800000000  0.1752992800000000   0.3247007200000000  0.3247007200000000  0.6752992799999999vasp-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