# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d2c76e8-ebb1-4ec7-9e7e-3f5ae2fed907/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 K2Be2Zn2Si3O11 / Imma (74) / materials id 557516](https://mdr.nims.go.jp/datasets/13e184e5-f4e5-4fb0-84d3-4b402ab97c21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  44</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 K Be Zn Si O   1.0     9.6585038200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7744153200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0390201999999995 K Be Zn Si O   8   8   8  12  44Direct   0.5000000000000000  0.2500000000000000  0.1121572500000000   0.5000000000000000  0.7500000000000000  0.3003939500000000   0.0000000000000000  0.2500000000000000  0.3878427500000000   0.0000000000000000  0.7500000000000000  0.1996060500000000   0.0000000000000000  0.7500000000000000  0.6121572500000000   0.0000000000000000  0.2500000000000000  0.8003939500000000   0.5000000000000000  0.7500000000000000  0.8878427500000000   0.5000000000000000  0.2500000000000000  0.6996060500000000   0.7500000000000000  0.0757043600000000  0.2500000000000000   0.7500000000000000  0.9242956400000000  0.7500000000000000   0.7500000000000000  0.4242956400000000  0.2500000000000000   0.2500000000000000  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0.7596153700000000  0.7500000000000000  0.0256255500000000   0.8154372800000000  0.0496340500000000  0.6710398600000000   0.8154372800000000  0.4503659500000000  0.6710398600000000   0.8610770599999999  0.2500000000000000  0.2139481100000000   0.8154372800000000  0.5496340500000000  0.3289601400000000   0.6845627200000000  0.0496340500000000  0.8289601400000000   0.6845627200000000  0.5496340500000000  0.1710398600000000   0.6845627200000000  0.4503659500000000  0.8289601400000000   0.0000000000000000  0.4482071800000000  0.0887946500000000   0.7403846300000000  0.2500000000000000  0.5256255500000000   0.0000000000000000  0.0517928200000000  0.0887946500000000   0.5000000000000000  0.0517928200000000  0.4112053500000000   0.1389229400000000  0.2500000000000000  0.2139481100000000   0.6845627200000000  0.9503659500000000  0.1710398600000000   0.1389229400000000  0.7500000000000000  0.7860518900000000   0.8610770599999999  0.7500000000000000  0.7860518900000000   0.3154372800000000  0.4503659500000000  0.8289601400000000   0.0000000000000000  0.2500000000000000  0.5754339800000000   0.2596153700000000  0.7500000000000000  0.4743744500000000   0.5000000000000000  0.2500000000000000  0.9245660200000000   0.0000000000000000  0.9482071800000000  0.9112053500000000   0.2403846300000000  0.2500000000000000  0.9743744500000000   0.2596153700000000  0.2500000000000000  0.5256255500000000   0.3154372800000000  0.5496340500000000  0.1710398600000000   0.3154372800000000  0.9503659500000000  0.1710398600000000   0.3610770600000000  0.7500000000000000  0.7139481100000000   0.3154372800000000  0.0496340500000000  0.8289601400000000   0.1845627200000000  0.5496340500000000  0.3289601400000000   0.1845627200000000  0.0496340500000000  0.6710398600000000   0.1845627200000000  0.9503659500000000  0.3289601400000000   0.5000000000000000  0.9482071800000000  0.5887946500000000   0.2403846300000000  0.7500000000000000  0.0256255500000000   0.5000000000000000  0.5517928200000000  0.5887946500000000   0.0000000000000000  0.5517928200000000  0.9112053500000000   0.6389229400000001  0.7500000000000000  0.7139481100000000   0.1845627200000000  0.4503659500000000  0.6710398600000000vasp-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     3     1 0.000 0.000 0.000