mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-06 01:48:53 -06:00
Updated iterative_fitter.py
This commit is contained in:
titusquah
30
.idea/workspace.xml
generated
30
.idea/workspace.xml
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@@ -1,12 +1,9 @@
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@@ -356,7 +353,21 @@
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@@ -391,7 +402,8 @@
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<MESSAGE value="updated iterative_fitter_monitor.py" />
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<MESSAGE value="updated iterative_fitter_monitor.py" />
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<MESSAGE value="updated iterative_fitter.py to have more feedback" />
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<MESSAGE value="updated iterative_fitter.py to have more feedback" />
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<MESSAGE value="Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict." />
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<MESSAGE value="Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict." />
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<option name="LAST_COMMIT_MESSAGE" value="Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict." />
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@@ -415,11 +427,11 @@
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@@ -33,7 +33,7 @@
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<thermo>
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<thermo>
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||||||
<const_cp Tmax="300.0" Tmin="298.0">
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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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<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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<s0 units="J/mol/K"> 558.9824 </s0>
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<cp0 units="J/mol/K"> 0.0</cp0>
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<cp0 units="J/mol/K"> 0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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||||||
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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|
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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||||||
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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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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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
<t0 units="K">298.14999999999998</t0>
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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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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<s0 units="J/mol/K"> 1117.965 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
</const_cp>
|
</const_cp>
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||||||
@@ -245,10 +245,10 @@
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|||||||
</binarySaltParameters>
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</binarySaltParameters>
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||||||
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||||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
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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>
|
<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 20:24 7-15-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<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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<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>
|
<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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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<Alpha2> 0 </Alpha2>
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<source>
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<source>
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@@ -261,10 +261,10 @@
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|||||||
</binarySaltParameters>
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</binarySaltParameters>
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||||||
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||||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
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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>
|
<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 20:24 7-15-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<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>
|
<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>
|
<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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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<Alpha2> 0 </Alpha2>
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||||||
<source>
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<source>
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||||||
@@ -277,10 +277,10 @@
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|||||||
</binarySaltParameters>
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</binarySaltParameters>
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||||||
<binarySaltParameters anion="Cl-" cation="La+++">
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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>
|
<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 20:24 7-15-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
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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>
|
<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>
|
<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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<Alpha1> 2 </Alpha1>
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||||||
<Alpha2> 0 </Alpha2>
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<Alpha2> 0 </Alpha2>
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<source>
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<source>
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@@ -293,10 +293,10 @@
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</binarySaltParameters>
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Dy+++">
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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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<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 20:24 7-15-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
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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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<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>
|
<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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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<Alpha2> 0 </Alpha2>
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<source>
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<source>
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@@ -309,10 +309,10 @@
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</binarySaltParameters>
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Ce+++">
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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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<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 20:24 7-15-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<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>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -325,10 +325,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:31 7-15-2020"> 0.96563586407358, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:31 7-15-2020"> 8.514189357968196, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -341,10 +341,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:29 7-15-2020"> 0.5977991609880217, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:29 7-15-2020"> 5.278978873123928, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
|
|||||||
@@ -173,7 +173,7 @@ while rel_diff > 1e-4:
|
|||||||
}
|
}
|
||||||
lin_guess_dict = {'species': [],
|
lin_guess_dict = {'species': [],
|
||||||
'slope': [],
|
'slope': [],
|
||||||
'intercept:': []}
|
'intercept': []}
|
||||||
for species in species_list:
|
for species in species_list:
|
||||||
pitzer_guess_dict['species'].append(species)
|
pitzer_guess_dict['species'].append(species)
|
||||||
lin_guess_dict['species'].append(species)
|
lin_guess_dict['species'].append(species)
|
||||||
@@ -205,10 +205,12 @@ while rel_diff > 1e-4:
|
|||||||
lin_guess_df = pd.DataFrame(lin_guess_dict)
|
lin_guess_df = pd.DataFrame(lin_guess_dict)
|
||||||
|
|
||||||
output_dict['best_obj'].append(best_obj)
|
output_dict['best_obj'].append(best_obj)
|
||||||
|
output_dict['rel_diff'].append(100)
|
||||||
output_df = pd.DataFrame(output_dict)
|
output_df = pd.DataFrame(output_dict)
|
||||||
old_row = output_df.iloc[-2, :].values[3:]
|
old_row = output_df.iloc[-2, :].values[3:]
|
||||||
new_row = output_df.iloc[-1, :].values[3:]
|
new_row = output_df.iloc[-1, :].values[3:]
|
||||||
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
|
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
|
||||||
|
del(output_dict['rel_diff'][-1])
|
||||||
output_dict['rel_diff'].append(rel_diff)
|
output_dict['rel_diff'].append(rel_diff)
|
||||||
output_df = pd.DataFrame(output_dict)
|
output_df = pd.DataFrame(output_dict)
|
||||||
output_df.to_csv('outputs/iterative_fitter_output.csv')
|
output_df.to_csv('outputs/iterative_fitter_output.csv')
|
||||||
|
|||||||
@@ -33,7 +33,7 @@
|
|||||||
<thermo>
|
<thermo>
|
||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-1376877.1544988335</h0>
|
<h0 units="J/mol" updated="Updated at 22:31 7-15-2020">-1376877.765519179</h0>
|
||||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -50,7 +50,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4926549.797810851</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4926549.797810851</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -67,7 +67,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935519.640701385</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4935519.640701385</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -85,7 +85,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4928317.781440989</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4928317.781440989</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -103,7 +103,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4927428.65973482</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4927428.65973482</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -120,7 +120,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935155.356789877</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4935155.356789877</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -138,7 +138,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4944228.17930387</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4944228.17930387</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -157,7 +157,7 @@
|
|||||||
<const_cp Tmax="300.0" Tmin="298.0">
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
<t0 units="K">298.14999999999998</t0>
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4925606.187988869</h0>
|
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4925606.187988869</h0>
|
||||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
<cp0 units="J/mol/K">0.0</cp0>
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
</const_cp>
|
</const_cp>
|
||||||
@@ -245,10 +245,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5879108393945309, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:21 7-15-2020"> 0.58791088654164, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:21 7-15-2020"> 5.4483244544866825, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -261,10 +261,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.7459775851223264, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:19 7-15-2020"> 0.8967941630491562, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:19 7-15-2020"> 9.427003409136933, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -277,10 +277,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="La+++">
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:25 7-15-2020"> 0.5930012906158572, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:25 7-15-2020"> 5.277035446184885, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -293,10 +293,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.612950248542597, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:27 7-15-2020"> 0.6129503793974099, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:27 7-15-2020"> 5.359935242327716, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -309,10 +309,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:23 7-15-2020"> 0.6005000281456716, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:23 7-15-2020"> 4.9100000484364354, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -325,10 +325,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:31 7-15-2020"> 0.96563586407358, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:31 7-15-2020"> 8.514189357968196, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
@@ -341,10 +341,10 @@
|
|||||||
</binarySaltParameters>
|
</binarySaltParameters>
|
||||||
|
|
||||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
|
<beta0 updated="Updated at 22:29 7-15-2020"> 0.5977991609880217, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
<beta1 updated="Updated at 20:24 7-15-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
|
<beta1 updated="Updated at 22:29 7-15-2020"> 5.278978873123928, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
<Alpha1> 2 </Alpha1>
|
<Alpha1> 2 </Alpha1>
|
||||||
<Alpha2> 0 </Alpha2>
|
<Alpha2> 0 </Alpha2>
|
||||||
<source>
|
<source>
|
||||||
|
|||||||
Reference in New Issue
Block a user