ChemSage: bump

richardotis · Jan 25, 2020 · b52a8c2 · b52a8c2
1 parent 333b3c3
commit b52a8c2
Showing 1 changed file with 12 additions and 26 deletions.
diff --git a/Fe-O/ChemSage.ipynb b/Fe-O/ChemSage.ipynb
@@ -25,9 +25,7 @@
       "  [['O',\n",
       "    4,\n",
       "    3,\n",
-      "    0.0,\n",
-      "    1.0,\n",
-      "    0.0,\n",
+      "    [0.0, 1.0, 0.0],\n",
       "    [[2200.0,\n",
       "      242682.2,\n",
       "      -30.020448,\n",
@@ -49,9 +47,7 @@
       "   ['O2',\n",
       "    4,\n",
       "    4,\n",
-      "    0.0,\n",
-      "    2.0,\n",
-      "    0.0,\n",
+      "    [0.0, 2.0, 0.0],\n",
       "    [[1000.0,\n",
       "      -5219.3324,\n",
       "      -12.179856,\n",
@@ -85,9 +81,7 @@
       "   ['O3',\n",
       "    4,\n",
       "    3,\n",
-      "    0.0,\n",
-      "    3.0,\n",
-      "    0.0,\n",
+      "    [0.0, 3.0, 0.0],\n",
       "    [[1900.0,\n",
       "      200310.28,\n",
       "      315.13014,\n",
@@ -109,17 +103,13 @@
       "   ['Fe',\n",
       "    4,\n",
       "    1,\n",
-      "    1.0,\n",
-      "    0.0,\n",
-      "    0.0,\n",
+      "    [1.0, 0.0, 0.0],\n",
       "    [[6000.0, 398104.44, 8.2908473, -27.062112, 0.0, 0.0, 0.0],\n",
       "     ['1', 0.0, 0.0]]],\n",
       "   ['FeO',\n",
       "    4,\n",
       "    4,\n",
-      "    1.0,\n",
-      "    1.0,\n",
-      "    0.0,\n",
+      "    [1.0, 1.0, 0.0],\n",
       "    [[1600.0,\n",
       "      264803.57,\n",
       "      73.8781,\n",
@@ -153,24 +143,20 @@
       " ['Fe2O3_hematite(s)',\n",
       "  [[16,\n",
       "    2,\n",
-      "    2.0,\n",
-      "    3.0,\n",
-      "    0.0,\n",
+      "    [2.0, 3.0, 0.0],\n",
       "    [[2500.0, -859683.05, 828.05005, -137.00893, 0.0, 0.0, 1453820.0],\n",
       "     ['1', 0.0, 0.0, [2501.0, -857356.94, 823.7123, -136.54371, 0.0, 0.0, 0.0]],\n",
-      "     ['1', 0.0, 0.0]]]],\n",
-      "  [-2867.0, -25.1, 0.333333, 0.28]],\n",
+      "     ['1', 0.0, 0.0]],\n",
+      "    [-2867.0, -25.1, 0.333333, 0.28]]]],\n",
       " ['Fe_bcc(s)',\n",
       "  '#',\n",
       "  [[16,\n",
       "    2,\n",
-      "    1.0,\n",
-      "    0.0,\n",
-      "    0.0,\n",
+      "    [1.0, 0.0, 0.0],\n",
       "    [[1811.0, 1225.7, 124.134, -23.5143, -0.00439752, -5.89269e-08, 77358.5],\n",
       "     ['1', 0.0, 0.0, [1812.0, -24287.831, 298.76801, -46.0, 0.0, 0.0, 0.0]],\n",
-      "     ['1', 0.0, 0.0]]]],\n",
-      "  [1043.0, 2.22, 1.0, 0.4]],\n",
+      "     ['1', 0.0, 0.0]],\n",
+      "    [1043.0, 2.22, 1.0, 0.4]]]],\n",
       " '']\n"
      ]
     }
@@ -205,7 +191,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.7.0"
+   "version": "3.7.3"
   }
  },
  "nbformat": 4,