mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-06 09:58:52 -06:00
Updated iterative_fitter.py
This commit is contained in:
titusquah
@@ -33,7 +33,7 @@
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<thermo>
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-1376877.1544988335</h0>
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<h0 units="J/mol" updated="Updated at 22:31 7-15-2020">-1376877.765519179</h0>
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<s0 units="J/mol/K"> 558.9824 </s0>
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<cp0 units="J/mol/K"> 0.0</cp0>
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</const_cp>
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@@ -50,7 +50,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4926549.797810851</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4926549.797810851</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -67,7 +67,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935519.640701385</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4935519.640701385</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -85,7 +85,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4928317.781440989</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4928317.781440989</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -103,7 +103,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4927428.65973482</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4927428.65973482</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -120,7 +120,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935155.356789877</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4935155.356789877</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -138,7 +138,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4944228.17930387</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4944228.17930387</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -157,7 +157,7 @@
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4925606.187988869</h0>
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4925606.187988869</h0>
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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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@@ -245,10 +245,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Pr+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.5879108393945309, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:21 7-15-2020"> 0.58791088654164, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:21 7-15-2020"> 5.4483244544866825, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -261,10 +261,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Nd+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.7459775851223264, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:19 7-15-2020"> 0.8967941630491562, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:19 7-15-2020"> 9.427003409136933, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -277,10 +277,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="La+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:25 7-15-2020"> 0.5930012906158572, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:25 7-15-2020"> 5.277035446184885, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -293,10 +293,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Dy+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.612950248542597, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:27 7-15-2020"> 0.6129503793974099, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:27 7-15-2020"> 5.359935242327716, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -309,10 +309,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Ce+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:23 7-15-2020"> 0.6005000281456716, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:23 7-15-2020"> 4.9100000484364354, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -325,10 +325,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Y+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:31 7-15-2020"> 0.96563586407358, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:31 7-15-2020"> 8.514189357968196, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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@@ -341,10 +341,10 @@
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Sm+++">
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<beta0 updated="Updated at 20:24 7-15-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 20:24 7-15-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta0 updated="Updated at 22:29 7-15-2020"> 0.5977991609880217, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 22:29 7-15-2020"> 5.278978873123928, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Cphi updated="Updated at 22:11 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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