A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#
# Number of atoms
#
5
#
# The current total energy in Eh
#
-4.175218519980
#
# The current gradient in Eh/bohr
#
-0.000000408709
-0.000000341181
-0.000000003239
-0.000003240340
0.000000142461
-0.000000050001
0.000001145952
0.000001906967
-0.000002511868
0.000001237903
0.000001306725
0.000002824023
0.000001265194
-0.000003014973
-0.000000258915
#
# The atomic numbers and current coordinates in Bohr
#
6 1.9735191 0.1551682 0.0678978
1 4.0185060 0.1551840 0.0678980
1 1.2918650 -0.9719763 1.6321424
1 1.2918649 -0.6359402 -1.6903579
1 1.2918469 2.0734103 0.2619089