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lammps/tools/i-pi/examples/tutorial/tutorial-1/our_ref.xyz

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108
# CELL(abcABC): 17.8469984966 17.8469984966 17.8469984966 90.00000 90.00000 90.00000 Traj: positions Step: 0 Bead: 0
H2 0.147000137166 0.132000079971 0.114000117173
H2 -0.125000123837 2.94299788633 3.18800164278
H2 3.04200165055 2.93700230854 0.107000161039
H2 2.97599737714 -0.147999752916 2.96000035008
H2 -0.228999850096 -0.0300000085539 5.92297467609
H2 0.0939998645211 2.99900071046 8.91499553915
H2 2.95399948052 2.89500151338 5.91000983444
H2 2.8920010786 -0.155000238227 8.8700154763
H2 -0.0480000242697 0.0869999083873 11.900983782
H2 0.0169999766244 2.94699846603 14.9550242141
H2 2.97899781192 2.98899926119 11.875001181
H2 2.97599737714 0.114000117173 14.7939955891
H2 -0.0529997434675 5.85201201223 -0.165000099964
H2 0.00600002287786 8.85800315363 3.04000136069
H2 3.04100150562 8.95097958943 -0.0960001543749
H2 3.00700186988 5.87900004994 2.87599875977
H2 0.0569997939979 5.91000983444 6.03600692814
H2 -0.0969997701246 8.8669991662 8.80397416049
H2 2.83199767476 8.76597923681 5.71897686163
H2 3.14800113748 5.95599533399 8.96399734879
H2 0.0309999947276 5.97398735913 11.9319935665
H2 0.12399997891 8.97198792467 14.7229800075
H2 2.99800056553 8.86101946373 11.9519964651
H2 2.97100194428 5.94297757463 14.9140129803
H2 0.00899998139907 11.7700124225 0.0890001982411
H2 0.0150000042769 14.9309995688 2.99199969597
H2 2.92400042449 14.8889828983 0.0619999894552
H2 2.83199767476 11.9180232882 3.16199787469
H2 -0.0969997701246 11.8850026303 6.10501163633
H2 0.169000150494 14.7310235011 8.88901293814
H2 2.8769989047 14.7500209629 5.92101672041
H2 3.07800157614 12.0379877617 8.93600387439
H2 0.0190000018896 12.010999724 11.8850026303
H2 0.139000036105 14.8480245822 14.8409865253
H2 2.90399752595 14.8350068229 12.0199957365
H2 3.08300230078 12.0130105974 14.9420064547
H2 6.04198663062 0.050999982791 -0.122000218234
H2 5.91101527114 2.9569999153 2.81099992306
H2 8.94902163375 3.11100106696 0.0129999790117
H2 8.9909853865 -0.0100000204905 2.79399745931
H2 6.06098409246 0.0420000013919 6.018014903
H2 6.15602431937 3.00200114524 8.7079814146
H2 8.92198067832 3.0690002718 5.90900439774
H2 8.98802199413 0.132000079971 9.00601401927
H2 5.91598953692 0.156999998903 11.9360153133
H2 6.01097684611 2.8409989791 14.9089857968
H2 8.97399879806 2.98999940612 11.9060109655
H2 8.94600532365 -0.011999992838 14.7619803679
H2 5.87100947407 5.8559808413 -0.118999783453
H2 6.16401489524 8.84297452087 3.01699802737
H2 9.19302524528 8.76201040774 0.075999901723
H2 8.8339785083 5.96499134656 2.83499810954
H2 5.9870051185 6.00298627024 5.94101961895
H2 5.97700366923 8.97399879806 8.83900569179
H2 9.02501148111 8.84599083096 6.02198373208
H2 8.84800170436 5.69399969732 9.14301799894
H2 5.92398011279 6.03198518135 11.8649997317
H2 6.0190203397 8.82699336913 14.8660166074
H2 8.834983945 9.07602416415 11.9409895791
H2 8.89102381154 6.03902323824 14.8950155185
H2 5.8559808413 11.9979819646 0.104999871185
H2 5.82798736689 14.7829887031 2.90299738102
H2 8.94198357686 14.8989843475 -0.0420000013919
H2 8.93002417191 11.9660196611 3.01499773752
H2 6.07299641512 11.8649997317 5.91202070784
H2 6.03097974465 14.8909937717 8.97902598156
H2 8.97198792467 14.8580260315 5.88302179673
H2 8.95701220962 11.8349953839 8.96701365889
H2 5.96599678326 11.8819863202 12.0440203819
H2 5.94699932142 14.7049879824 14.7739926905
H2 8.87599517877 14.852998848 11.9509910284
H2 8.9919908232 11.9170178515 14.9289886954
H2 11.9460167626 0.0880000533142 -0.0279999832887
H2 11.8290156815 3.08100201092 3.11700193652
H2 15.0040260237 3.0330003462 -0.00799999522534
H2 14.8280216837 0.11999992838 3.0289997665
H2 11.9060109655 0.0169999766244 5.99499569437
H2 11.8729903076 2.91599926507 9.01601546854
H2 14.9069749234 3.06199925731 5.96001708079
H2 14.9479861572 -0.122000218234 8.8639828561
H2 11.8690214785 -0.118000167703 11.9299826931
H2 11.9319935665 2.86300216749 14.9789959417
H2 14.8350068229 2.97599737714 12.0179848631
H2 14.8519934113 -0.217999843432 14.7829887031
H2 11.8919877694 5.99002142859 0.0579999389248
H2 11.8159979221 8.68400968698 2.93600216361
H2 14.9579876065 8.87599517877 -0.0550000333213
H2 14.8399810886 6.06098409246 2.91599926507
H2 11.9109852313 5.97102396676 5.72601491853
H2 11.9209866806 8.94701076035 8.91499553915
H2 15.0320194981 8.97198792467 5.83100367699
H2 14.6990082799 5.88900149921 8.93097669089
H2 11.764985239 5.84402143636 11.8460022699
H2 11.9830062496 8.75502526857 14.9330104422
H2 14.8399810886 8.92600242512 11.9470221993
H2 14.9759796316 5.71199172246 14.7709763805
H2 11.823988498 11.8709794342 -0.0070000090516
H2 11.8939986428 14.8399810886 2.77099941776
H2 15.0390046373 14.9279832587 0.0209999742371
H2 14.8760180566 11.8509765357 2.90999839551
H2 11.7849881376 11.9340044399 6.07098554172
H2 11.93702075 14.6810162548 8.92901873521
H2 14.9350213156 14.9020006576 5.87302034746
H2 14.8819977591 11.9440058892 9.00701945597
H2 11.9409895791 11.9560182119 11.8770120544
H2 11.7910207578 14.8999897842 14.9550242141
H2 14.838023133 14.9469807205 11.8309736371
H2 14.8909937717 12.0050200215 15.0500115233