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Sample
Background
Profile
Phase 1 Parameters
System
Cubic (F)
Cubic (I)
Cubic (P)
Hexagonal (P)
Trigonal (R, Hex. axes)
Rhombohedral (Rhom. axes)
Tetragonal (I)
Tetragonal (P)
Orthorhombic (F)
Orthorhombic (I)
Orthorhombic (C)
Orthorhombic (P)
Monoclinic (C)
Monoclinic (P)
Phase 2 Parameters
System
Cubic (F)
Cubic (I)
Cubic (P)
Hexagonal (P)
Trigonal (R, Hex. axes)
Rhombohedral (Rhom. axes)
Tetragonal (I)
Tetragonal (P)
Orthorhombic (F)
Orthorhombic (I)
Orthorhombic (C)
Orthorhombic (P)
Monoclinic (C)
Monoclinic (P)
Lattice Constraints
Instrumental Parameters
Radiation (Å)
Zero (°)
Background (Rolling Ball)
Ball Radius (pts)
30
Smoothing (pts)
5
Gaussian Broadening
GU
GV
GW
GP
Lorentzian Broadening
LX
LY
Peak Shape & Position
eta (Mixing)
shft (Displ.)
trns (Transp.)
Refinement
Method
Levenberg-Marquardt
Simulated Annealing
2θ Min
10.0
2θ Max
80.0
Max Iterations
120
Rp (%)
-
Rwp (%)
-
χ²ᵣ (red.)
-
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NitaD, Univ Paris-Saclay, 28 april 2026