Getting similar results on archie for isotherm

2AUK · Jul 4, 2023 · 2834473 · 2834473
1 parent 4ee73a4
commit 2834473
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/pyrism/data/cSPCE_XRISM.toml b/pyrism/data/cSPCE_XRISM.toml
@@ -1,8 +1,8 @@
 [system]
 temp = 298.15
-kT = 0.0019872158728366637
+kT = 1.0
 kU = 0.0019872158728366637
-charge_coeff = 408.7786728470817
+charge_coeff = 167101.0
 npts = 16384
 radius = 409.6
 lam = 1
@@ -28,16 +28,16 @@ nspv = 1
 dens = 0.03334
 ns = 3
 "O" = [
-    [0.1553, 3.1657195050398816, -0.8476000010975563], 
+    [78.15, 3.1657, -0.8476000010975563], 
     [0.00000000e+00, 0.00000000e+00, 0.00000000e+00]
 ]
 
 "H1" = [
-    [0.01553, 1.1657195055911216, 0.4238],
+    [7.815, 1.1657, 0.4238],
     [1.00000000e+00, 0.00000000e+00, 0.00000000e+00]
 ] 
 
 "H2" = [
-    [0.01553, 1.1657195055911216, 0.4238],
+    [7.815, 1.1657, 0.4238],
     [-3.33314000e-01, 9.42816000e-01, 0.00000000e+00]
 ]