# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8bda870a-4565-4816-a8a2-f898bce35c68/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 Be2SiO4 / R-3 (148) / materials id 3347](https://mdr.nims.go.jp/datasets/c3f9f435-57b4-464b-b90a-acc91be0cfec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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   1.0    12.5003352900000007    0.0000000000000000    0.0000000000000000    -6.2501676499999999   10.8256079199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2576849899999996 Be O Si  36  72  18Direct   0.6846948700000000  0.1392871000000000  0.4177376400000000   0.8607129000000000  0.5454077700000000  0.4177376400000000   0.4545922300000000  0.3153051300000000  0.4177376400000000   0.3153051300000000  0.8607129000000000  0.5822623600000000   0.1392871000000000  0.4545922300000000  0.5822623600000000   0.5454077700000000  0.6846948700000000  0.5822623600000000   0.2101326500000000  0.0160967800000000  0.5844074100000001   0.8059641300000000  0.7898673500000000  0.5844074100000001   0.9839032200000000  0.1940358700000000  0.5844074100000001   0.7898673500000000  0.9839032200000000  0.4155925900000000   0.1940358700000000  0.2101326500000000  0.4155925900000000   0.0160967800000000  0.8059641300000000  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0.7499512400000000   0.7879813500000000  0.9835246800000000  0.7499512400000000   0.9835246800000000  0.1955433300000000  0.2500487600000000   0.8044566700000000  0.7879813500000000  0.2500487600000000   0.2120186500000000  0.0164753200000000  0.2500487600000000   0.6831419900000000  0.1377900000000000  0.0832845700000000   0.8622100000000000  0.5453519900000000  0.0832845700000000   0.4546480100000000  0.3168580100000000  0.0832845700000000   0.6501913400000000  0.5288766600000000  0.5833821000000000   0.4711233400000000  0.1213146800000000  0.5833821000000000   0.8786853200000000  0.3498086600000000  0.5833821000000000   0.3498086600000000  0.4711233400000000  0.4166179000000000   0.5288766600000000  0.8786853200000000  0.4166179000000000   0.1213146800000000  0.6501913400000000  0.4166179000000000   0.3168580100000000  0.8622100000000000  0.9167154300000000   0.1377900000000000  0.4546480100000000  0.9167154300000000   0.5453519900000000  0.6831419900000000  0.9167154300000000vasp-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