# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccd8591f-2fbd-4fc6-bdeb-efdf44bd0879/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 Be4Si2H2O9 / Cmc2_1 (36) / materials id 707304](https://mdr.nims.go.jp/datasets/3ea90cd0-fbc8-43b5-8781-515d7c8f3a42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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 = 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 Si H O   1.0     8.7140330400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.1799168800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5709429500000001 Be Si H O  16   8   8  36Direct   0.3289555900000000  0.4460244400000000  0.9914081000000000   0.6710444099999999  0.4460244400000000  0.9914081000000000   0.1710444100000000  0.0539755600000000  0.4914081000000000   0.8289555900000000  0.0539755600000000  0.4914081000000000   0.1725857500000000  0.2788571800000000  0.9969538400000000   0.8274142500000000  0.2788571800000000  0.9969538400000000   0.3274142500000000  0.2211428200000000  0.4969538400000000   0.6725857500000000  0.2211428200000000  0.4969538400000000   0.8289555900000000  0.9460244400000000  0.9914081000000000   0.1710444100000000  0.9460244400000000  0.9914081000000000   0.6710444099999999  0.5539755600000000  0.4914081000000000   0.3289555900000000  0.5539755600000000  0.4914081000000000   0.6725857500000000  0.7788571800000000  0.9969538400000000   0.3274142500000000  0.7788571800000000  0.9969538400000000   0.8274142500000000  0.7211428200000001  0.4969538400000000   0.1725857500000000  0.7211428200000001  0.4969538400000000   0.3251794800000000  0.1134957800000000  0.9951970100000000   0.6748205199999999  0.1134957800000000  0.9951970100000000   0.1748205200000000  0.3865042200000000  0.4951970100000000   0.8251794800000000  0.3865042200000000  0.4951970100000000   0.8251794800000000  0.6134957800000000  0.9951970100000000   0.1748205200000000  0.6134957800000000  0.9951970100000000   0.6748205199999999  0.8865042200000000  0.4951970100000000   0.3251794800000000  0.8865042200000000  0.4951970100000000   0.0000000000000000  0.1374354700000000  0.7016441800000000   0.5000000000000000  0.3625645300000000  0.2016441800000000   0.0000000000000000  0.1963832700000000  0.2148162400000000   0.5000000000000000  0.3036167300000000  0.7148162400000000   0.5000000000000000  0.6374354700000000  0.7016441800000000   0.0000000000000000  0.8625645300000000  0.2016441800000000   0.5000000000000000  0.6963832700000000  0.2148162400000000   0.0000000000000000  0.8036167300000000  0.7148162400000000   0.2917649000000000  0.1242937400000000  0.6447410499999999   0.7082351000000000  0.1242937400000000  0.6447410499999999   0.2082351000000000  0.3757062600000000  0.1447410500000000   0.7917649000000000  0.3757062600000000  0.1447410500000000   0.2060291900000000  0.0424693400000000  0.1413877700000000   0.7939708100000000  0.0424693400000000  0.1413877700000000   0.2939708100000000  0.4575306600000000  0.6413877700000000   0.7060291900000000  0.4575306600000000  0.6413877700000000   0.2946653200000000  0.2098518100000000  0.1471255100000000   0.7053346800000000  0.2098518100000000  0.1471255100000000   0.2053346800000000  0.2901481900000000  0.6471255100000000   0.7946653200000000  0.2901481900000000  0.6471255100000000   0.0000000000000000  0.4180278200000000  0.5598227000000000   0.5000000000000000  0.0819721800000000  0.0598227000000000   0.0000000000000000  0.0929808900000000  0.5450870299999999   0.5000000000000000  0.4070191100000000  0.0450870300000000   0.0000000000000000  0.2407206000000000  0.0572032500000000   0.5000000000000000  0.2592794000000000  0.5572032499999999   0.7917649000000000  0.6242937399999999  0.6447410499999999   0.2082351000000000  0.6242937399999999  0.6447410499999999   0.7082351000000000  0.8757062600000000  0.1447410500000000   0.2917649000000000  0.8757062600000000  0.1447410500000000   0.7060291900000000  0.5424693400000000  0.1413877700000000   0.2939708100000000  0.5424693400000000  0.1413877700000000   0.7939708100000000  0.9575306600000000  0.6413877700000000   0.2060291900000000  0.9575306600000000  0.6413877700000000   0.7946653200000000  0.7098518100000000  0.1471255100000000   0.2053346800000000  0.7098518100000000  0.1471255100000000   0.7053346800000000  0.7901481900000000  0.6471255100000000   0.2946653200000000  0.7901481900000000  0.6471255100000000   0.5000000000000000  0.9180278200000000  0.5598227000000000   0.0000000000000000  0.5819721800000000  0.0598227000000000   0.5000000000000000  0.5929808900000000  0.5450870299999999   0.0000000000000000  0.9070191100000000  0.0450870300000000   0.5000000000000000  0.7407206000000000  0.0572032500000000   0.0000000000000000  0.7592794000000000  0.5572032499999999vasp-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     1     4 0.000 0.000 0.000