# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44df9a63-b72e-4dd1-b57f-4eadff064c68/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 Li2BeSiO4 / C222_1 (20) / materials id 554159](https://mdr.nims.go.jp/datasets/09cc890a-14da-4b73-a87d-6e798944fc93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Be Si O   1.0     6.8503183900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9127891100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1096588799999996 Li Be Si O   8   4   4  16Direct   0.3173026300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3033617100000000  0.7500000000000000   0.6826973700000001  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6966382900000000  0.2500000000000000   0.8173026300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8033617100000000  0.7500000000000000   0.1826973700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1966382900000000  0.2500000000000000   0.3192467900000000  0.0000000000000000  0.5000000000000000   0.6807532100000000  0.0000000000000000  0.0000000000000000   0.8192467900000000  0.5000000000000000  0.5000000000000000   0.1807532100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6800738900000001  0.7500000000000000   0.5000000000000000  0.3199261100000000  0.2500000000000000   0.0000000000000000  0.1800738900000000  0.7500000000000000   0.0000000000000000  0.8199261100000000  0.2500000000000000   0.4691769500000000  0.1858094200000000  0.4676865900000000   0.5308230500000000  0.1858094200000000  0.0323134100000000   0.8125871200000000  0.9668800600000000  0.2192429700000000   0.1874128800000000  0.0331199400000000  0.7192429700000000   0.1874128800000000  0.9668800600000000  0.2807570300000000   0.5308230500000000  0.8141905800000000  0.9676865900000000   0.8125871200000000  0.0331199400000000  0.7807570300000000   0.4691769500000000  0.8141905800000000  0.5323134100000000   0.9691769500000000  0.6858094200000000  0.4676865900000000   0.0308230500000000  0.6858094200000000  0.0323134100000000   0.3125871200000000  0.4668800600000000  0.2192429700000000   0.6874128800000000  0.5331199400000000  0.7192429700000000   0.6874128800000000  0.4668800600000000  0.2807570300000000   0.0308230500000000  0.3141905800000000  0.9676865900000000   0.3125871200000000  0.5331199400000000  0.7807570300000000   0.9691769500000000  0.3141905800000000  0.5323134100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3 0.000 0.000 0.000