forked from lijiext/lammps
26 lines
645 B
Plaintext
26 lines
645 B
Plaintext
Created by AJB
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4 atoms
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2 atom types
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-0.529177 0.529177 xlo xhi
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-0.529177 0.529177 ylo yhi
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-0.529177 0.529177 zlo zhi
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Masses
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1 1.000794 # H nuclei mass
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2 0.000544616997098749 # electron mass
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Atoms
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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
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2 2 -1.0 1 0.1 3 1.0 0.0 -0.1322943 0.000000 0.000000
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3 1 1.0 0 0.000000 0 1.0 0.0 0.1322943 0.000000 0.000000
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4 2 -1.0 -1 0.1 4 1.0 0.0 0.1322943 0.000000 0.000000
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5 2 -1.0 -1 0.1 4 1.0 0.0 0.264589 0.000000 0.000000 # additional WP for the second electron
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