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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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