updated coords

Author: rangsimanketkaew

example-input/Multiple-metals.xyz

@@ -1,5 +1,5 @@
-27
-
+34
+example-metal-complex
  Pd                -4.00534221    0.02615609   -0.20809414
  H                 -5.05474766   -1.05664770   -0.68042945
  H                 -4.36178662   -0.85416912    1.05692269
@@ -25,17 +25,13 @@
  H                  1.48563048   -4.72158844    1.36125878
  H                  2.72133629   -2.58140897    1.35205743
  H                  1.48559808   -0.44087339    1.34742874
- Fe      2.298354    5.161785    7.971898
- O       1.747515    6.960963    7.932784
- O       1.885657    4.804777    6.183726
- N       2.812425    3.266553    8.131637
- N       0.539005    4.482809    8.460004
- N       2.886404    5.392925    9.848966
- N       4.094380    5.807257    7.588689
+ Fe      			2.298354    	5.161785    7.971898
+ O       			1.747515    	6.960963    7.932784
+ O       			1.885657  	    4.804777    6.183726
+ N       			2.812425   		3.266553    8.131637
+ N       			0.539005   		4.482809    8.460004
+ N       			2.886404   	 	5.392925   	9.848966
+ N       			4.094380   	 	5.807257   	7.588689
  H                 -0.98571912   -0.44068814    1.35084224
  H                 -2.22139152   -2.58099596    1.35994962
 
-
-
-
-

example-input/atom-octa.txt

@@ -0,0 +1,11 @@
+atom = ['Fe', 'O', 'O', 'N', 'N', 'N', 'N']
+
+coor = [[2.298354000, 5.161785000, 7.971898000],
+        [1.885657000, 4.804777000, 6.183726000],
+        [1.747515000, 6.960963000, 7.932784000],
+        [4.094380000, 5.807257000, 7.588689000],
+        [0.539005000, 4.482809000, 8.460004000],
+        [2.812425000, 3.266553000, 8.131637000],
+        [2.886404000, 5.392925000, 9.848966000]]
+
+