# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f67458d-cfe3-4c27-aaa5-235dbab9e1f9/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 Be3Cd4Si3TeO12 / P-43n (218) / materials id 17167](https://mdr.nims.go.jp/datasets/df6ed708-12fc-4105-b21a-5a47da353eaa)

## 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>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   2</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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/POSCAR-unitcell Be O Si Cd Te   1.0     8.5967069699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5967069699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5967069699999996 Be O Si Cd Te   6  24   6   8   2Direct   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   0.8537708500000000  0.4353737400000000  0.8542728700000000   0.8537708500000000  0.5646262600000000  0.1457271300000000   0.4353737400000000  0.8542728700000000  0.8537708500000000   0.5646262600000000  0.8542728700000000  0.1462291500000000   0.8542728700000000  0.8537708500000000  0.4353737400000000   0.1457271300000000  0.1462291500000000  0.4353737400000000   0.3537708500000000  0.3542728700000000  0.9353737400000000   0.1462291500000000  0.4353737400000000  0.1457271300000000   0.1462291500000000  0.5646262600000000  0.8542728700000000   0.5646262600000000  0.1457271300000000  0.8537708500000000   0.4353737400000000  0.1457271300000000  0.1462291500000000   0.8542728700000000  0.1462291500000000  0.5646262600000000   0.1457271300000000  0.8537708500000000  0.5646262600000000   0.9353737400000000  0.3537708500000000  0.3542728700000000   0.3542728700000000  0.9353737400000000  0.3537708500000000   0.6457271300000000  0.0646262600000000  0.3537708500000000   0.9353737400000000  0.6462291499999999  0.6457271300000000   0.6457271300000000  0.9353737400000000  0.6462291499999999   0.0646262600000000  0.6462291499999999  0.3542728700000000   0.0646262600000000  0.3537708500000000  0.6457271300000000   0.3542728700000000  0.0646262600000000  0.6462291499999999   0.3537708500000000  0.6457271300000000  0.0646262600000000   0.6462291499999999  0.3542728700000000  0.0646262600000000   0.6462291499999999  0.6457271300000000  0.9353737400000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.1837379700000000  0.1837379700000000  0.1837379700000000   0.3162620300000000  0.6837379699999999  0.3162620300000000   0.3162620300000000  0.3162620300000000  0.6837379699999999   0.6837379699999999  0.3162620300000000  0.3162620300000000   0.8162620300000000  0.8162620300000000  0.1837379700000000   0.1837379700000000  0.8162620300000000  0.8162620300000000   0.8162620300000000  0.1837379700000000  0.8162620300000000   0.6837379699999999  0.6837379699999999  0.6837379699999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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