Metadata for the CascadesDB database is provided in an XML format, which may be readily transformed into plain text or HTML by means of XSLT: links to all three formats are provided in the search results.
A CDBML document consists of one or more cdbrecord elements inside a cdbml root element. Each cdbrecord represents the metadata for a set of collisional cascade simulations. Generally, a set of such simulations will differ only in the original PKA recoil direction, the other parameters (material, energy, temperature, etc.) given explicitly by the metadata.
The meanings of the XML fields for a CDBML file are given below. Required fields are in bold.
cdbrecordattribution: details about the author responsible for the data
name: author name.affiliation: author affiliation (university or other research institute).doi: DOI to the principle publication describing the research producing the data described by this CDB record.comments: Optional comments concerning this CDB record.acknowledgements: Optional acknowledgements (e.g. of funding bodies or other assistance) for this CDB record.material: details about the material (typically a crystal) within which the cascade occurs:
formula: chemical formula for the material description to follow.structure: specficiation of the material structure: e.g. bcc, fcc.lattice_parameters: crystal lattice parameters:
a: unit cell length, a; mandatory units (usually "Å") provided as an attribute.b: unit cell length, b; mandatory units (usually "Å") provided as an attribute.c: unit cell length, c; mandatory units (usually "Å") provided as an attribute.alpha: unit cell angle, α; mandatory units (usually "deg") provided as an attribute.beta: unit cell angle, β; mandatory units (usually "deg") provided as an attribute.gamma: unit cell angle, γ; mandatory units (usually "deg") provided as an attribute.has_surface: Does the simulation include a surface? true or false.initially_perfect: Is the initial state that of a perfect crystal? true or false.PKA_atomic_number: Atomic number of the primary knock-on atom.PKA: Description of the PKA conditions (e.g. energy).electronic_stopping: Is electronic stopping included in the simulation? true or false.electronic_stopping_comment: Optional comment concerning any electronic stopping effect included.thermostat: Is a thermostat included in the simulation? true or false.thermostat_comment: Optional comment concerning any thermostat included.input_filename: Whitespace-delimited list of the names of any input files supplied to re-run the simulation (the filenames themselves must not contain spaces!)simulation_time: The time of the final frame of the simulation provided in the archive, in picoseconds.initial_temperature: The initial temperature of the material in K.simulation_box: Description of the size and orientation of the simulation box used.
box_X_length: Length of simulation box in the x-direction mandatory units (usually "Å") provided as an attribute.box_Y_length: Length of simulation box in the y-direction mandatory units (usually "Å") provided as an attribute.box_Z_length: Length of simulation box in the z-direction mandatory units (usually "Å") provided as an attribute.box_orientation: Specification of the orientation of the simulation box:
X_orientation: Orientation of the simulation box x-direction in Miller index notation (e.g. "100").Y_orientation: Orientation of the simulation box y-direction in Miller index notation (e.g. "010").Z_orientation: Orientation of the simulation box z-direction in Miller index notation (e.g. "001").interatomic_potental: Description of the interatomic potential used:
filename: Filename (local to the provided data archive) or URI to the interatomic potential used.comment: Optional comment, including a reference if available, concerning the interatomic potential.code: Specification of the simulation code used:
name: Simulation code name.version: Simulation code version.data: Description of the provided .xyz simulation file:
archive_name: Filename of the compressed data archive associated with this metadata. This will begin with a three-digit hexadecimal number which is unique to the data set.