data.h_molecule
c71a4826ef0clammm-devel

data.h_molecule
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			Created by AJB

			4 atoms
			2 atom types

			-0.529177 0.529177 xlo xhi
			-0.529177 0.529177 ylo yhi
			-0.529177 0.529177 zlo zhi

			Masses

			1 1.000794 # H nuclei mass
			2 0.000544616997098749 # electron mass



			Atoms

			1 1 1.0 0 0.000000 0 1.0 0.0 -0.1322943 0.000000 0.000000 # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z
			2 2 -1.0 1 0.1 3 1.0 0.0 -0.1322943 0.000000 0.000000
			3 1 1.0 0 0.000000 0 1.0 0.0 0.1322943 0.000000 0.000000
			4 2 -1.0 -1 0.1 4 1.0 0.0 0.1322943 0.000000 0.000000


			5 2 -1.0 -1 0.1 4 1.0 0.0 0.264589 0.000000 0.000000 # additional WP for the second electron