xyz2.1 KB

Ethanol Rotation — Multi-Frame XYZ Trajectory (.xyz)

Five concatenated XYZ frames of the same ethanol molecule rotated rigidly about z in 15-degree steps, which keeps every interatomic distance constant. Frames are separated only by the next atom-count line, so a reader that expects a blank-line delimiter stops after frame one.

Scientific data Editor testing

Preview — first 50 linesxyz

9
frame 1 of 5, rigid rotation about z by 0 degrees
C     -1.245600     0.243600     0.000000
C      0.000000    -0.587600     0.000000
O      1.163600     0.229600     0.000000
H     -2.134500    -0.386100     0.000000
H     -1.273400     0.879700     0.883700
H     -1.273400     0.879700    -0.883700
H      0.038400    -1.227000     0.885000
H      0.038400    -1.227000    -0.885000
H      1.952400    -0.317500     0.000000
9
frame 2 of 5, rigid rotation about z by 15 degrees
C     -1.266206    -0.087085     0.000000
C      0.152082    -0.567578     0.000000
O      1.064526     0.522938     0.000000
H     -1.961839    -0.925393     0.000000
H     -1.457693     0.520145     0.883700
H     -1.457693     0.520145    -0.883700
H      0.354663    -1.175252     0.885000
H      0.354663    -1.175252    -0.885000
H      1.968049     0.198637     0.000000
9
frame 3 of 5, rigid rotation about z by 30 degrees
C     -1.200521    -0.411836     0.000000
C      0.293800    -0.508877     0.000000
O      0.892907     0.780639     0.000000
H     -1.655481    -1.401622     0.000000
H     -1.542647     0.125143     0.883700
H     -1.542647     0.125143    -0.883700
H      0.646755    -1.043413     0.885000
H      0.646755    -1.043413    -0.885000
H      1.849578     0.701237     0.000000
9
frame 4 of 5, rigid rotation about z by 45 degrees
C     -1.053023    -0.708521     0.000000
C      0.415496    -0.415496     0.000000
O      0.660438     0.985141     0.000000
H     -1.236305    -1.782333     0.000000
H     -1.522472    -0.278388     0.883700
H     -1.522472    -0.278388    -0.883700
H      0.894773    -0.840467     0.885000
H      0.894773    -0.840467    -0.885000
H      1.605062     1.156049     0.000000
9
frame 5 of 5, rigid rotation about z by 60 degrees
C     -0.833764    -0.956921     0.000000
C      0.508877    -0.293800     0.000000
O      0.382961     1.122507     0.000000
H     -0.732878    -2.041581     0.000000

… 56 lines total — download for the full file.

Specifications

Frames: 5
Atoms Per Frame: 9
Total Coordinate Lines: 45
Motion: rigid-body rotation about z in 15 degree steps
Bond Lengths Invariant: true
Units: angstrom
Frame Delimiter: an atom-count line, not a blank line

Testing contract

Expected to pass

Scenario: Read every frame in the file and compare the C-O bond length across all of them.
Expected result: Five frames of nine atoms are found, the C-O distance is identical to four decimals in every frame because the motion is a rigid rotation, and no frame is separated by a blank line.

What is a .xyz file?

The XYZ format is the simplest way to write a molecular geometry: a first line giving the atom count, a free-form comment line, and then one line per atom with an element symbol and Cartesian x, y, and z coordinates in ångströms. It records no bonds, charges, or connectivity. Multi-frame files simply concatenate blocks, which is how trajectories are stored.

How to use this file

Use an example .xyz file to test molecular viewers, format converters, and trajectory readers, checking that the declared atom count matches the block, that the comment line is not mistaken for data, and that concatenated frames are split correctly.

How to use this file for testing

“Ethanol Rotation — Multi-Frame XYZ Trajectory (.xyz)” is a deterministic Novus Examples fixture for Scientific data, Editor testing. Citation catalogs (BibTeX, RIS), chemistry structures (MDL Molfile, PDB), and gridded binary data (NetCDF, FITS) — for testing reference managers, molecule viewers, and scientific-data loaders.

Documented properties for this file: XYZ · 2,154 bytes. Compare results against paired or grouped companions on this page when present (clean↔damaged, searchable↔scanned, or format twins) so scores stay reproducible across runs.

Download the file once, keep the path stable in CI or local scripts, and treat the spec table as the contract: dimensions, seeds, field lists, and roles are intentional. Corrupt or invalid samples are labelled as such — expect parsers to fail loudly rather than silently accept them.

Scientific fixtures are small, valid, and fully synthetic — no real organism, patient, sample, or observation. Point your parser or loader at the file and check it reads the documented records, variables, or headers; binary formats ship a readable twin or metadata listing for comparison.