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Crystal Visualizer 1.1.0

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@DicksonKam DicksonKam released this 07 Nov 19:09
e9fe18a

Crystal Visualizer now opens CIF files, the format every crystallography database exports (COD, ICSD, Materials Project, CCDC, VESTA).

Try it: https://dicksonkam.github.io/crystal-visualizer/

New: CIF import

  • Reads the cell parameters, the symmetry-operation loop and the atom sites of a CIF 1.1 or CIF2 file, then expands the asymmetric unit to a full P1 cell, so the picture matches VESTA. Fractional or Cartesian sites, quoted and multi-line fields, save frames and mmCIF-style dotted tags are all accepted.
  • Elements come from the type symbol with charges stripped, else from the site label.
  • Structure Info shows the space group, the number of sites and operations, and that a CIF exports as POSCAR (there is no CIF writer yet).
  • Four real examples from the Crystallography Open Database in the examples panel: wurtzite ZnS, rutile TiO₂, α-quartz and monoclinic vanthoffite.
  • Honest limits: a file that names a space group other than P1 but omits the operations loop is refused with a message saying which tools write the loop; sites without coordinates are skipped and partial occupancy is shown in full, each with a notice; first data block only; 10,000-atom cap. See docs/file-formats.md.

Fixes

  • The pinch-zoom browser test no longer fails under Chrome 157: headless Chromium delivers almost no animation frames for seconds after a page load, so the test now waits for frames instead of wall-clock time. The app itself was unaffected.

Formats: CIF (read), POSCAR, XYZ, extended XYZ, XDATCAR (read and write).

Citation metadata in CITATION.cff is updated to 1.1.0.