118 Lattice="27.203590000000002 0.0 0.0 0.0 27.201340000000002 0.0 0.0 0.0 16.955379999999998" Properties=species:S:1:pos:R:3:forces:R:3 energy=-750.379912595827 dipole="-0.7879771721078958 0.7880757920037943 -1.0137819614528663" magmom=0.0 pbc="F F F" C 11.99117830 18.80522449 8.80667746 0.03043699 -0.02459750 -0.01208923 C 11.55901728 17.41711465 8.83451482 0.00848035 0.00246508 -0.03560217 C 10.20402588 16.99741181 8.83375946 -0.00505124 -0.00647324 -0.00715254 H 7.54373283 13.14565291 8.78463899 0.00929931 0.00542970 0.00898691 H 17.82303782 15.89251730 8.81010905 -0.01802439 0.00431063 -0.00652694 H 17.82776882 13.14892566 8.75262532 0.00395076 0.01192529 0.00201615 H 14.05581998 19.65689754 8.78459565 0.00401054 0.00182847 0.00850174 H 11.31816009 19.67798750 8.78253292 -0.01050713 -0.02237755 0.02149645 H 7.52322689 15.88348777 8.78264280 0.02957739 0.00315048 0.02171247 H 14.05266080 9.37429186 8.75334705 -0.01413648 -0.00103753 0.00191772 H 11.30911061 9.37843624 8.81106294 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0.01229174 0.00212167 -0.01223149 C 9.78405293 15.64227934 8.83423874 0.00543665 -0.00095676 -0.03471977 C 8.40518875 13.83257254 8.80528908 0.00266905 -0.00989647 0.00304657 C 9.79861558 13.41968398 8.83132762 -0.00054315 -0.00692893 0.00306445 N 12.66741436 16.57723725 8.84577813 0.00605352 -0.01001310 -0.01599394 N 12.69353223 12.46848035 8.82593415 0.00793793 0.00000932 0.00119111 N 14.73338673 14.50780896 8.82457530 0.00102941 -0.00618841 0.00303255 N 10.62382617 14.53387894 8.84543592 0.01252874 -0.00667925 -0.01475170 Zn 12.67819114 14.52320541 8.84715742 0.00376796 -0.00289351 0.00078690 C 16.18420519 18.03800878 8.82207726 0.00344861 0.00001272 0.01387742 C 16.68404292 18.56368001 10.01861143 0.02350145 -0.00344804 0.01923953 C 16.66376317 18.54219875 7.59743066 -0.00985754 0.00381214 0.00269138 C 17.65691465 19.58791322 10.01974895 0.02162152 0.00363601 -0.03507000 H 16.32639296 18.19529966 10.99748466 -0.00184333 -0.00517122 0.01363255 C 17.63496647 19.56163277 7.57052272 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