# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69a40fe7-7b81-45dc-a948-be61cdc73749/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 Y2Be2SiO7 / P-42_1m (113) / materials id 6655](https://mdr.nims.go.jp/datasets/373eadec-f3cf-4563-adb3-935ba937b005)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be O Si Y   1.0     7.2685707900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2685707900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7413320099999998 Be O Si Y   4  14   2   4Direct   0.6374838400000000  0.1374838400000000  0.0415867800000000   0.8625161600000000  0.6374838400000000  0.9584132200000000   0.1374838400000000  0.3625161600000000  0.9584132200000000   0.3625161600000000  0.8625161600000000  0.0415867800000000   0.1630164500000000  0.9180584000000001  0.2024253300000000   0.9180584000000001  0.8369835500000000  0.7975746700000000   0.0819416000000000  0.1630164500000000  0.7975746700000000   0.8369835500000000  0.0819416000000000  0.2024253300000000   0.3369835500000000  0.4180584000000000  0.7975746700000000   0.6630164500000000  0.5819415999999999  0.7975746700000000   0.4180584000000000  0.6630164500000000  0.2024253300000000   0.5819415999999999  0.3369835500000000  0.2024253300000000   0.8585134700000000  0.6414865300000000  0.2927172400000000   0.6414865300000000  0.1414865300000000  0.7072827600000000   0.3585134700000000  0.8585134700000000  0.7072827600000000   0.1414865300000000  0.3585134700000000  0.2927172400000000   0.0000000000000000  0.5000000000000000  0.8165626900000000   0.5000000000000000  0.0000000000000000  0.1834373100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3413064700000000  0.1586935300000000  0.5069337400000000   0.1586935300000000  0.6586935300000001  0.4930662600000000   0.8413064700000000  0.3413064700000000  0.4930662600000000   0.6586935300000001  0.8413064700000000  0.5069337400000000vasp-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     3     3     4 0.000 0.000 0.000