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