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Calcite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern of R050048
Graf D L
American Mineralogist 46 (1961) 1283-1316
Crystallographic tables for the rhombohedral carbonates
CELL PARAMETERS: 4.9793 4.9793 17.0244 90.000 90.000 120.000
SPACE GROUP: R-3c
ATOM X Y Z OCCUPANCY ISO(B)
Ca 0.00000 0.00000 0.00000 1.000 1.300
C 0.00000 0.00000 0.25000 1.000 0.300
O 0.25780 0.00000 0.25000 1.000 1.000
X-RAY WAVELENGTH: 1.541838
BOUNDS ON TWO THETA: 5.0 90.0
LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 15
MAX. ABS. INTENSITY / VOLUME**2: 26.67347400
The INTENSITY cut off value is 1.00
2-THETA INTENSITY D-SPACING H K L
23.12 8.11 3.8468 0 1 2
29.49 100.00 3.0292 1 0 4
31.53 2.42 2.8374 0 0 6
36.08 13.71 2.4897 1 1 0
39.53 20.12 2.2799 1 1 3
43.29 14.24 2.0901 2 0 2
47.26 6.15 1.9234 0 2 4
47.65 19.63 1.9083 0 1 8
48.65 19.98 1.8714 1 1 6
56.74 3.72 1.6224 2 1 1
57.58 9.16 1.6008 1 2 2
60.86 5.27 1.5221 2 1 4
61.19 2.40 1.5146 2 0 8
61.57 3.17 1.5062 1 1 9
63.26 2.28 1.4701 1 2 5
64.87 6.82 1.4374 3 0 0
65.83 3.89 1.4187 0 0 12
69.42 1.50 1.3539 2 1 7
70.48 2.12 1.3361 0 2 10
73.14 2.69 1.2939 1 2 8
77.43 1.92 1.2326 1 1 12
81.81 2.23 1.1773 2 1 10
84.07 1.57 1.1514 1 3 4
================================================================================
XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.
##NAMES=Calcite
##RRUFFID=R050048
##IDEAL CHEMISTRY=CaCO_3_
##LOCALITY=Magdalena, New Mexico, USA
##OWNER=RRUFF
##SOURCE=University of Arizona Mineral Museum
##DESCRIPTION=Colorless massive
##DIFFRACTION SAMPLE DESCRIPTION=Powder
##STATUS=The identification of this mineral has been confirmed by X-ray diffraction and chemical analysis
##URL=rruff.info/R050048
##MEASURED CHEMISTRY=(Ca_0.99_Zn_0.01_)CO_3_
##CELL PARAMETERS=a: 4.9793(1) b: 4.9793(1) c: 17.0244(9) alpha: 90. beta: 90. gamma: 120. volume: 365.55(2) crystal system: hexagonal
5, 40
5.01, 53
5.02, 48
5.03, 44
5.04, 42
5.05, 40
5.06, 46
5.07, 32
5.08, 42
5.09, 41
5.1, 45
5.11, 44
5.12, 42
5.13, 50
5.14, 48
5.15, 46
5.16, 42
5.17, 45
5.18, 46
5.19, 47
5.2, 54
5.21, 39
5.22, 52
5.23, 43
5.24, 35
5.25, 52
5.26, 40
5.27, 51
5.28, 38
5.29, 40
5.3, 39
5.31, 49
5.32, 35
5.33, 49
5.34, 38
5.35, 37
5.36, 38
5.37, 40
5.38, 43
5.39, 39
End of preview. Expand in Data Studio

We have provided a presentation on the RRUFF data structure.

Diffraction data in the RRUFF database is recorded in two separate files:

  • One, named "Powder_Xray_Data," stores diffraction data in reciprocal space.
  • The other, named "Powder_DIF_File," stores crystal structures and the PDF (Pair Distribution Function) of the material.

We match these files by their code in the file names and search for the X-RAY WAVELENGTH to convert the reciprocal pattern to a real-space pattern that aligns with our data format in SimXRD.

Since the X-RAY WAVELENGTH is essential for acquiring XRD in real space, if the X-RAY WAVELENGTH is missing, we substitute it with a value of 1.54 Å (angstroms).

The potential reasons for the observed drop in classification accuracy are as follows:

  • File parsing may introduce minor errors.
  • Variations in diffraction ranges (diffraction angles 2θ/lattice plane distances) may not align perfectly with the settings in SimXRD, potentially introducing additional alignment challenges.
  • Some complex hydrated compounds in RRUFF have low purity and may not be suitable for testing.
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