# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a20088f8-1199-4e13-a220-ea0a9ccdf232/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 Zn2SiH2O5 / Imm2 (44) / materials id 643814](https://mdr.nims.go.jp/datasets/299dd18f-7d5b-430d-9063-04cd2409e73e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</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>  40</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 Zn Si H O   1.0     8.4268960699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7685653200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0627554699999999 Zn Si H O   8   4   8  20Direct   0.2044598200000000  0.1606606200000000  0.9973732199999999   0.7955401800000000  0.8393393800000000  0.9973732199999999   0.7955401800000000  0.1606606200000000  0.9973732199999999   0.2044598200000000  0.8393393800000000  0.9973732199999999   0.7044598200000001  0.6606606200000000  0.4973732200000000   0.2955401800000000  0.3393393800000000  0.4973732200000000   0.2955401800000000  0.6606606200000000  0.4973732200000000   0.7044598200000001  0.3393393800000000  0.4973732200000000   0.5000000000000000  0.6460453800000000  0.9904033500000000   0.5000000000000000  0.3539546200000000  0.9904033500000000   0.0000000000000000  0.1460453800000000  0.4904033500000000   0.0000000000000000  0.8539546200000000  0.4904033500000000   0.3813910100000000  0.0000000000000000  0.8192062400000000   0.6186089900000000  0.0000000000000000  0.8192062400000000   0.4099658400000000  0.0000000000000000  0.3471303100000000   0.5900341600000000  0.0000000000000000  0.3471303100000000   0.8813910100000000  0.5000000000000000  0.3192062400000000   0.1186089900000000  0.5000000000000000  0.3192062400000000   0.9099658400000000  0.5000000000000000  0.8471303100000001   0.0900341600000000  0.5000000000000000  0.8471303100000001   0.6614004000000000  0.7059029299999999  0.8641346100000000   0.3385996000000000  0.2940970700000000  0.8641346100000000   0.3385996000000000  0.7059029299999999  0.8641346100000000   0.6614004000000000  0.2940970700000000  0.8641346100000000   0.5000000000000000  0.6631203400000000  0.3102761000000000   0.5000000000000000  0.3368796600000000  0.3102761000000000   0.3087049700000000  0.0000000000000000  0.9716221200000000   0.6912950300000000  0.0000000000000000  0.9716221200000000   0.0000000000000000  0.0000000000000000  0.3984556200000000   0.5000000000000000  0.0000000000000000  0.4719368100000000   0.1614004000000000  0.2059029300000000  0.3641346100000000   0.8385996000000000  0.7940970700000000  0.3641346100000000   0.8385996000000000  0.2059029300000000  0.3641346100000000   0.1614004000000000  0.7940970700000000  0.3641346100000000   0.0000000000000000  0.1631203400000000  0.8102761000000001   0.0000000000000000  0.8368796600000000  0.8102761000000001   0.8087049700000000  0.5000000000000000  0.4716221200000000   0.1912950300000000  0.5000000000000000  0.4716221200000000   0.5000000000000000  0.5000000000000000  0.8984556200000000   0.0000000000000000  0.5000000000000000  0.9719368100000000vasp-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     4 0.000 0.000 0.000