# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbaaad37-a920-437e-a6bc-cc75f10c1dcf/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 AlZnH4O2F5 / Imma (74) / materials id 23768](https://mdr.nims.go.jp/datasets/94db2898-a705-4e1b-b6b7-d880fe361e1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 H O F Al Zn   1.0     7.2337536399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5074101700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2774949099999997 H O F Al Zn  16   8  20   4   4Direct   0.1103513200000000  0.9104815400000000  0.8801066800000000   0.3896486800000000  0.0895184600000000  0.3801066800000000   0.1103513200000000  0.0895184600000000  0.1198933200000000   0.3896486800000000  0.9104815400000000  0.6198933200000001   0.8896486800000000  0.9104815400000000  0.8801066800000000   0.6103513199999999  0.9104815400000000  0.6198933200000001   0.8896486800000000  0.0895184600000000  0.1198933200000000   0.6103513199999999  0.0895184600000000  0.3801066800000000   0.6103513199999999  0.4104815400000000  0.3801066800000000   0.8896486800000000  0.5895184600000001  0.8801066800000000   0.6103513199999999  0.5895184600000001  0.6198933200000001   0.8896486800000000  0.4104815400000000  0.1198933200000000   0.3896486800000000  0.4104815400000000  0.3801066800000000   0.1103513200000000  0.4104815400000000  0.1198933200000000   0.3896486800000000  0.5895184600000001  0.6198933200000001   0.1103513200000000  0.5895184600000001  0.8801066800000000   0.5000000000000000  0.4344279900000000  0.2949880600000000   0.5000000000000000  0.9344279900000000  0.7050119400000000   0.5000000000000000  0.0655720100000000  0.2949880600000000   0.5000000000000000  0.5655720100000000  0.7050119400000000   0.0000000000000000  0.9344279900000000  0.7949880600000000   0.0000000000000000  0.4344279900000000  0.2050119400000000   0.0000000000000000  0.5655720100000000  0.7949880600000000   0.0000000000000000  0.0655720100000000  0.2050119400000000   0.7192604499999999  0.1281441500000000  0.9502078200000000   0.5000000000000000  0.2500000000000000  0.6950508200000001   0.5000000000000000  0.7500000000000000  0.3049491800000000   0.7807395500000001  0.1281441500000000  0.5497921800000001   0.2192604500000000  0.8718558500000000  0.4502078200000000   0.7807395500000001  0.8718558500000000  0.4502078200000000   0.2192604500000000  0.1281441500000000  0.5497921800000001   0.2807395500000000  0.8718558500000000  0.0497921800000000   0.7192604499999999  0.8718558500000000  0.0497921800000000   0.2807395500000000  0.1281441500000000  0.9502078200000000   0.2192604500000000  0.6281441500000000  0.4502078200000000   0.0000000000000000  0.7500000000000000  0.1950508200000000   0.0000000000000000  0.2500000000000000  0.8049491799999999   0.2807395500000000  0.6281441500000000  0.0497921800000000   0.7192604499999999  0.3718558500000000  0.9502078200000000   0.2807395500000000  0.3718558500000000  0.9502078200000000   0.7192604499999999  0.6281441500000000  0.0497921800000000   0.7807395500000001  0.3718558500000000  0.5497921800000001   0.2192604500000000  0.3718558500000000  0.5497921800000001   0.7807395500000001  0.6281441500000000  0.4502078200000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     3 0.000 0.000 0.000