Open aglie opened 9 years ago
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gamma=0.634; Cell 8.17 8.17 11.01/gamma 90 90 120 #LaueSymmetry 6/mmm LaueSymmetry -1 DiffuseScatteringGrid -8 -8 -4 0.25 0.25 1 64 64 8 CalculationMethod approximate Refine true MaxNumberOfIterations 1 CalculateJacobians true RecalculateAverage true Scale 36.88(16) RefinableVariables [ N0dx=0; N0dy=0; C0dx=0; C0dy=0; O1dx=0; O1dy=0; C1dx=0; C1dy=0; N1dx=0; N1ny=0; N11dx=0; N12dy=0; C11dx=0; C11dy=0; O2dx=0; ] #g=0.917(17); d1=1.005; d2=.95; N_d1=d1; N_d2=d2; d_O=0.00; O_d1=1+d_O; O_d2=1-d_O*10; adp=0.2; adp3=0.05; adp31=0.0; MolecularScatterers [ ] fake_adp=1000; UnitCell [ var=Variant[ (p=1/2) [ Alkane=[ C 1 0.049572 0.024786 0.097776 adp adp adp3+adp31*6 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.170907 adp adp adp3+adp31*5 adp*0.5 0 0 C 1 0.049572 0.024786 0.244039 adp adp adp3+adp31*4 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.317171 adp adp adp3+adp31*3 adp*0.5 0 0 C 1 0.049572 0.024786 0.390302 adp adp adp3+adp31*2 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.463434 adp adp adp3+adp31*1 adp*0.5 0 0 C 1 0.049572 0.024786 0.536566 adp adp adp3+adp31*0 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.609698 adp adp adp3+adp31*1 adp*0.5 0 0 C 1 0.049572 0.024786 0.682829 adp adp adp3+adp31*2 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.755961 adp adp adp3+adp31*3 adp*0.5 0 0 C 1 0.049572 0.024786 0.829093 adp adp adp3+adp31*4 adp*0.5 0 0 C 1 -0.049572 -0.024786 0.902224 adp adp adp3+adp31*5 adp*0.5 0 0 ] ] (p=1/2) Void ] var1=Variant[ (p=1/2) [ frag=[ frag1 = [N0= N 1 0.090000+N0dx 0.545000+N0dy 0 0.05 0.05 0.1 -0.025 0 0 C0= C 1 0.190000+C0dx 0.595000+C0dy 0 0.05 0.05 0.1 -0.025 0 0 O1= O 1 0.333333+O1dx 0.666667+O1dy 0 0.05 0.05 0.1 -0.025 0 0 C1= C 1 0.405000+C1dx 0.595000+C1dy 0 0.05 0.05 0.1 -0.025 0 0 N1= N 1 0.455000+N1dx 0.545000+N1ny 0 0.05 0.05 0.1 -0.025 0 0 N11= N 1 0.545000+N11dx 0.455000+N12dy 0 0.05 0.05 0.1 -0.025 0 0 C11= C 1 0.595000+C11dx 0.405000+C11dy 0 0.05 0.05 0.1 -0.025 0 0 ] frag1*Symmetry(x,x-y,z) O2= O 1 0.666667+2*O2dx 0.333333+O2dx 0 0.05 0.05 0.1 -0.025 0 0 #Vertically displaced ] frag*Symmetry(-x,-x+y,z) ] (p=1/2) [ frag2=[ frag21 = [N0= N 1 0.090000+N0dx 0.545000+N0dy 0 0.05 0.05 0.1 -0.025 0 0 C0= C 1 0.190000+C0dx 0.595000+C0dy 0 0.05 0.05 0.1 -0.025 0 0 O1= O 1 0.333333+O1dx 0.666667+O1dy 0 0.05 0.05 0.1 -0.025 0 0 C1= C 1 0.405000+C1dx 0.595000+C1dy 0 0.05 0.05 0.1 -0.025 0 0 N1= N 1 0.455000+N1dx 0.545000+N1ny 0 0.05 0.05 0.1 -0.025 0 0 N11= N 1 0.545000+N11dx 0.455000+N12dy 0 0.05 0.05 0.1 -0.025 0 0 C11= C 1 0.595000+C11dx 0.405000+C11dy 0 0.05 0.05 0.1 -0.025 0 0 ] frag21*Symmetry(x,x-y,z) O2= O 1 0.666667+2*O2dx 0.333333+O2dx 0 0.05 0.05 0.1 -0.025 0 0 #Vertically displaced ] frag2*Symmetry(-x,-x+y,z) ] ]] Modes[ Alkane_z = TranslationalMode(Alkane,z) ] Correlations [ m1=1; # [(0,0,0.097776) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.170907) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.244039) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.317171) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.390302) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.463434) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.536566) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] [(0,0,0.609698) Multiplicity m1 SubstitutionalCorrelation(var,var1,1/6) ] # [(0,0,0.682829) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.755961) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.829093) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] # [(0,0,0.902224) # Multiplicity m1 # SubstitutionalCorrelation(var,var1,1/6) # ] ]
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