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@ARTICLE{Ghiringhelli:1014984,
      author       = {Ghiringhelli, Luca M. and Baldauf, Carsten and Bereau,
                      Tristan and Brockhauser, Sandor and Carbogno, Christian and
                      Chamanara, Javad and Cozzini, Stefano and Curtarolo, Stefano
                      and Draxl, Claudia and Dwaraknath, Shyam and Fekete, Ádám
                      and Kermode, James and Koch, Christoph T. and Kühbach,
                      Markus and Ladines, Alvin Noe and Lambrix, Patrick and
                      Himmer, Maja-Olivia and Levchenko, Sergey V. and Oliveira,
                      Micael and Michalchuk, Adam and Miller, Ronald E. and Onat,
                      Berk and Pavone, Pasquale and Pizzi, Giovanni and Regler,
                      Benjamin and Rignanese, Gian-Marco and Schaarschmidt, Jörg
                      and Scheidgen, Markus and Schneidewind, Astrid and
                      Sheveleva, Tatyana and Su, Chuanxun and Usvyat, Denis and
                      Valsson, Omar and Wöll, Christof and Scheffler, Matthias},
      title        = {{S}hared metadata for data-centric materials science},
      journal      = {Scientific data},
      volume       = {10},
      number       = {1},
      issn         = {2052-4436},
      address      = {London},
      publisher    = {Nature Publ. Group},
      reportid     = {FZJ-2023-03524},
      pages        = {626},
      year         = {2023},
      abstract     = {The expansive production of data in materials science,
                      their widespread sharing andrepurposing requires educated
                      support and stewardship. In order to ensure that this
                      needhelps rather than hinders scientific work, the
                      implementation of the FAIR-data principles(Findable,
                      Accessible, Interoperable, and Reusable) must not be too
                      narrow. Besides, thewider materials-science community ought
                      to agree on the strategies to tackle the challengesthat are
                      specific to its data, both from computations and
                      experiments. In this paper, wepresent the result of the
                      discussions held at the workshop on “Shared Metadata and
                      DataFormats for Big-Data Driven Materials Science”. We
                      start from an operative definition ofmetadata, and the
                      features that a FAIR-compliant metadata schema should have.
                      Wewill mainly focus on computational materials-science data
                      and propose a constructiveapproach for the FAIRification of
                      the (meta)data related to ground-state and
                      excited-statescalculations, potential-energy sampling, and
                      generalized workflows. Finally, challenges withthe
                      FAIRification of experimental (meta)data and
                      materials-science ontologies are presentedtogether with an
                      outlook of how to meet them.},
      cin          = {JCNS-FRM-II / MLZ / JCNS-2 / JCNS-4},
      ddc          = {500},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 / I:(DE-588b)4597118-3 /
                      I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)JCNS-4-20201012},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ)
                      (POF4-6G4) / 632 - Materials – Quantum, Complex and
                      Functional Materials (POF4-632) / DFG project 460197019 -
                      FAIRmat – FAIRe Dateninfrastruktur für die Physik der
                      kondensierten Materie und die chemische Physik fester Stoffe
                      (460197019) / NOMAD CoE - Novel Materials Discovery
                      (951786)},
      pid          = {G:(DE-HGF)POF4-6G4 / G:(DE-HGF)POF4-632 /
                      G:(GEPRIS)460197019 / G:(EU-Grant)951786},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37709811},
      UT           = {WOS:001095437900005},
      doi          = {10.1038/s41597-023-02501-8},
      url          = {https://juser.fz-juelich.de/record/1014984},
}