Adding input file

ifilot · Jul 1, 2023 · abf97c0 · abf97c0
1 parent 6f356b8
commit abf97c0
Showing 1 changed file with 42 additions and 0 deletions.
diff --git a/examples/molecules/dodecahedrane.xyz b/examples/molecules/dodecahedrane.xyz
@@ -0,0 +1,42 @@
+40
+Dodecahedrane
+C     -1.007895      0.732279     -1.630809
+C      0.384982      1.184852     -1.630809
+C      0.622913      1.917131     -0.384982
+C     -0.622914      1.917131      0.384982
+C     -1.630809      1.184852     -0.384982
+C     -0.384982      1.184852      1.630809
+C     -1.245827     -0.000000      1.630809
+C     -2.015791     -0.000000      0.384982
+C     -1.630809     -1.184852     -0.384982
+C     -1.007895     -0.732279     -1.630809
+C      1.007895      0.732279      1.630809
+C      1.630809      1.184852      0.384982
+C      2.015791      0.000000     -0.384982
+C      1.245827      0.000000     -1.630809
+C      0.384982     -1.184852     -1.630809
+C      1.007895     -0.732279      1.630809
+C     -0.384982     -1.184852      1.630809
+C      1.630809     -1.184852      0.384982
+C     -0.622913     -1.917131      0.384982
+C      0.622914     -1.917131     -0.384982
+H     -1.538309      1.117647     -2.489036
+H      0.587581      1.808390     -2.489036
+H      0.950727      2.926037     -0.587582
+H     -0.950727      2.926037      0.587582
+H     -2.489036      1.808390     -0.587582
+H     -0.587582      1.808390      2.489036
+H     -1.901454     -0.000000      2.489036
+H     -3.076618     -0.000000      0.587582
+H     -2.489036     -1.808391     -0.587582
+H     -1.538309     -1.117647     -2.489036
+H      1.538309      1.117647      2.489036
+H      2.489036      1.808391      0.587582
+H      3.076618      0.000000     -0.587582
+H      1.901454      0.000000     -2.489036
+H      0.587582     -1.808390     -2.489036
+H      1.538309     -1.117647      2.489036
+H     -0.587581     -1.808390      2.489036
+H      2.489036     -1.808390      0.587582
+H     -0.950727     -2.926037      0.587582
+H      0.950727     -2.926037     -0.587582