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@ARTICLE{Heimbach:825720,
      author       = {Heimbach, Ingo and Rhiem, Florian and Beule, Fabian and
                      Knodt, David and Heinen, Josef and Jones, Robert O.},
      title        = {py{M}ol{D}yn: {I}dentification, structure, and properties
                      of cavities/vacancies in condensed matter and molecules},
      journal      = {Journal of computational chemistry},
      volume       = {38},
      number       = {6},
      issn         = {0192-8651},
      address      = {New York, NY [u.a.]},
      publisher    = {Wiley},
      reportid     = {FZJ-2017-00037},
      pages        = {389 - 394},
      year         = {2017},
      cin          = {IAS-1 / PGI-1 / PGI-JCNS-TA / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      I:(DE-Juel1)PGI-JCNS-TA-20110113 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Density functional simulations of phases of elements
                      $(jiff37_20121101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff37_20121101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000392857400007},
      pubmed       = {pmid:28032382},
      doi          = {10.1002/jcc.24697},
      url          = {https://juser.fz-juelich.de/record/825720},
}