mirror of
https://github.com/NehZio/Crystal-MEC
synced 2024-10-19 22:41:50 +02:00
650 lines
40 KiB
Plaintext
650 lines
40 KiB
Plaintext
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FRAGMENT
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LABEL X Y Z CHARGE
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Ir1 -0.000 0.000 0.000 4.00000
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O2 -1.980 -0.000 0.000 -2.00000
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O3 -0.000 1.980 0.000 -2.00000
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O4 -0.000 -1.980 0.000 -2.00000
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O5 1.980 -0.000 0.000 -2.00000
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O6 -0.000 0.000 2.057 -2.00000
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O7 0.000 0.000 -2.057 -2.00000
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PSEUDO
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LABEL X Y Z CHARGE
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Ir1 0.788 3.797 0.000 4.00000
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Ir2 3.797 -0.788 0.000 4.00000
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Ir3 -3.797 0.788 0.000 4.00000
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Ir4 -0.788 -3.797 0.000 4.00000
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Ir5 -4.586 -3.009 0.000 4.00000
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Ir6 -3.009 4.586 0.000 4.00000
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Ir7 3.009 -4.586 0.000 4.00000
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Ir8 4.586 3.009 0.000 4.00000
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O9 2.605 3.009 0.000 -2.00000
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O10 3.009 -2.605 0.000 -2.00000
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O11 -3.009 2.605 0.000 -2.00000
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O12 -2.605 -3.009 0.000 -2.00000
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O13 0.788 3.797 2.057 -2.00000
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O14 -3.797 0.788 2.057 -2.00000
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O15 3.797 -0.788 2.057 -2.00000
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O16 -0.788 -3.797 2.057 -2.00000
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O17 0.788 3.797 -2.057 -2.00000
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O18 -3.797 0.788 -2.057 -2.00000
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O19 3.797 -0.788 -2.057 -2.00000
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O20 -0.788 -3.797 -2.057 -2.00000
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O21 -1.028 4.586 0.000 -2.00000
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O22 4.586 1.028 0.000 -2.00000
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O23 -4.586 -1.028 0.000 -2.00000
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O24 1.028 -4.586 0.000 -2.00000
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O25 -1.504 2.293 -4.392 -2.00000
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O26 -1.504 2.293 4.392 -2.00000
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O27 2.293 1.504 -4.392 -2.00000
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O28 2.293 1.504 4.392 -2.00000
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O29 -2.293 -1.504 -4.392 -2.00000
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O30 -2.293 -1.504 4.392 -2.00000
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O31 1.504 -2.293 -4.392 -2.00000
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O32 1.504 -2.293 4.392 -2.00000
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O33 -5.614 1.577 0.000 -2.00000
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O34 1.577 5.614 0.000 -2.00000
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O35 -1.577 -5.614 0.000 -2.00000
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O36 5.614 -1.577 0.000 -2.00000
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Sr37 -1.504 2.293 -1.916 2.00000
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Sr38 -1.504 2.293 1.916 2.00000
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Sr39 2.293 1.504 -1.916 2.00000
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Sr40 2.293 1.504 1.916 2.00000
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Sr41 -2.293 -1.504 -1.916 2.00000
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Sr42 -2.293 -1.504 1.916 2.00000
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Sr43 1.504 -2.293 -1.916 2.00000
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Sr44 1.504 -2.293 1.916 2.00000
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Sr45 0.000 0.000 -4.533 2.00000
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Sr46 -0.000 0.000 4.533 2.00000
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CHARGES
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LABEL X Y Z CHARGE
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Ir1 -1.504 2.293 -6.449 4.00000
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Ir2 -1.504 2.293 6.449 4.00000
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Ir3 2.293 1.504 -6.449 4.00000
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Ir4 2.293 1.504 6.449 4.00000
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Ir5 -2.293 -1.504 -6.449 4.00000
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Ir6 -2.293 -1.504 6.449 4.00000
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Ir7 1.504 -2.293 -6.449 4.00000
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Ir8 1.504 -2.293 6.449 4.00000
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Ir9 -7.595 1.577 0.000 4.00000
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Ir10 -1.577 -7.595 0.000 4.00000
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Ir11 1.577 7.595 0.000 4.00000
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Ir12 7.595 -1.577 0.000 4.00000
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Ir13 -8.383 -2.221 0.000 4.00000
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Ir14 -6.806 5.374 0.000 4.00000
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Ir15 -5.374 -6.806 0.000 4.00000
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Ir16 -2.221 8.383 0.000 4.00000
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Ir17 2.221 -8.383 0.000 4.00000
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Ir18 5.374 6.806 0.000 4.00000
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Ir19 6.806 -5.374 0.000 4.00000
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Ir20 8.383 2.221 0.000 4.00000
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Ir21 -6.090 -0.716 -6.449 4.00000
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Ir22 -6.090 -0.716 6.449 4.00000
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Ir23 -5.302 3.081 -6.449 4.00000
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Ir24 -5.302 3.081 6.449 4.00000
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Ir25 -3.081 -5.302 -6.449 4.00000
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Ir26 -3.081 -5.302 6.449 4.00000
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Ir27 -0.716 6.090 -6.449 4.00000
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Ir28 -0.716 6.090 6.449 4.00000
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Ir29 0.716 -6.090 -6.449 4.00000
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Ir30 0.716 -6.090 6.449 4.00000
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Ir31 3.081 5.302 -6.449 4.00000
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Ir32 3.081 5.302 6.449 4.00000
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Ir33 5.302 -3.081 -6.449 4.00000
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Ir34 5.302 -3.081 6.449 4.00000
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Ir35 6.090 0.716 -6.449 4.00000
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Ir36 6.090 0.716 6.449 4.00000
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Ir37 -6.878 -4.513 -6.449 4.00000
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Ir38 -6.878 -4.513 6.449 4.00000
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Ir39 -4.513 6.878 -6.449 4.00000
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Ir40 -4.513 6.878 6.449 4.00000
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Ir41 4.513 -6.878 -6.449 4.00000
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Ir42 4.513 -6.878 6.449 4.00000
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Ir43 6.878 4.513 -6.449 4.00000
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Ir44 6.878 4.513 6.449 4.00000
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Ir45 -6.018 9.171 0.000 4.00000
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Ir46 9.171 6.018 0.000 4.00000
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Ir47 -9.171 -6.018 0.000 4.00000
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Ir48 6.018 -9.171 0.000 4.00000
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Ir49 -11.392 2.365 0.000 3.33333
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Ir50 -2.365 -11.392 0.000 3.33333
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Ir51 2.365 11.392 0.000 3.33333
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Ir52 11.392 -2.365 0.000 3.33333
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Ir53 -9.887 0.072 -6.449 2.66667
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Ir54 -9.887 0.072 6.449 2.66667
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Ir55 -9.099 3.869 -6.449 2.66667
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Ir56 -9.099 3.869 6.449 2.66667
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Ir57 -3.869 -9.099 -6.449 2.66667
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Ir58 -3.869 -9.099 6.449 2.66667
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Ir59 -0.072 -9.887 -6.449 2.66667
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Ir60 -0.072 -9.887 6.449 2.66667
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Ir61 0.072 9.887 -6.449 2.66667
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Ir62 0.072 9.887 6.449 2.66667
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Ir63 3.869 9.099 -6.449 2.66667
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Ir64 3.869 9.099 6.449 2.66667
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Ir65 9.099 -3.869 -6.449 2.66667
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Ir66 9.099 -3.869 6.449 2.66667
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Ir67 9.887 -0.072 -6.449 2.66667
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Ir68 9.887 -0.072 6.449 2.66667
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Ir69 -12.180 -1.432 0.000 3.33333
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Ir70 -10.603 6.162 0.000 2.66667
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Ir71 -6.162 -10.603 0.000 2.66667
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Ir72 -1.432 12.180 0.000 3.33333
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Ir73 1.432 -12.180 0.000 3.33333
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Ir74 6.162 10.603 0.000 2.66667
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Ir75 10.603 -6.162 0.000 2.66667
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Ir76 12.180 1.432 0.000 3.33333
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Ir77 -0.000 0.000 12.899 0.66667
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Ir78 0.000 0.000 -12.899 0.66667
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O79 -4.586 -3.009 2.057 -2.00000
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O80 -3.009 4.586 2.057 -2.00000
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O81 3.009 -4.586 2.057 -2.00000
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O82 4.586 3.009 2.057 -2.00000
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O83 -4.586 -3.009 -2.057 -2.00000
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O84 -3.009 4.586 -2.057 -2.00000
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O85 3.009 -4.586 -2.057 -2.00000
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O86 4.586 3.009 -2.057 -2.00000
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O87 0.312 1.504 -6.449 -2.00000
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O88 -1.504 0.312 6.449 -2.00000
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O89 -0.312 -1.504 -6.449 -2.00000
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O90 1.504 -0.312 6.449 -2.00000
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O91 -4.989 4.586 0.000 -2.00000
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O92 4.586 4.989 0.000 -2.00000
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O93 -4.586 -4.989 0.000 -2.00000
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O94 4.989 -4.586 0.000 -2.00000
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O95 -2.293 0.476 -6.449 -2.00000
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O96 -0.476 -2.293 6.449 -2.00000
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O97 0.476 2.293 6.449 -2.00000
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O98 2.293 -0.476 -6.449 -2.00000
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O99 -6.566 -3.009 0.000 -2.00000
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O100 -3.009 6.566 0.000 -2.00000
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O101 3.009 -6.566 0.000 -2.00000
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O102 6.566 3.009 0.000 -2.00000
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O103 -6.090 -0.716 -4.392 -2.00000
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O104 -6.090 -0.716 4.392 -2.00000
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O105 -0.716 6.090 -4.392 -2.00000
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O106 -0.716 6.090 4.392 -2.00000
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O107 3.081 5.302 -4.392 -2.00000
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O108 3.081 5.302 4.392 -2.00000
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O109 5.302 -3.081 -4.392 -2.00000
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O110 5.302 -3.081 4.392 -2.00000
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O111 -5.302 3.081 -4.392 -2.00000
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O112 -5.302 3.081 4.392 -2.00000
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O113 -3.081 -5.302 -4.392 -2.00000
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O114 -3.081 -5.302 4.392 -2.00000
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O115 0.716 -6.090 -4.392 -2.00000
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O116 0.716 -6.090 4.392 -2.00000
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O117 6.090 0.716 -4.392 -2.00000
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O118 6.090 0.716 4.392 -2.00000
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O119 -0.404 7.595 0.000 -2.00000
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O120 7.595 0.404 0.000 -2.00000
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O121 -7.595 -0.404 0.000 -2.00000
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O122 0.404 -7.595 0.000 -2.00000
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O123 -4.110 -0.716 6.449 -2.00000
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O124 -3.485 2.293 6.449 -2.00000
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O125 -2.293 -3.485 -6.449 -2.00000
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O126 -0.716 4.110 -6.449 -2.00000
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O127 0.716 -4.110 -6.449 -2.00000
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O128 2.293 3.485 -6.449 -2.00000
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O129 3.485 -2.293 6.449 -2.00000
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O130 4.110 0.716 6.449 -2.00000
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O131 -3.321 3.081 -6.449 -2.00000
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O132 -1.504 4.273 6.449 -2.00000
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O133 3.081 3.321 6.449 -2.00000
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O134 4.273 1.504 -6.449 -2.00000
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O135 -4.273 -1.504 -6.449 -2.00000
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O136 -3.081 -3.321 6.449 -2.00000
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O137 1.504 -4.273 6.449 -2.00000
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O138 3.321 -3.081 -6.449 -2.00000
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O139 -7.595 1.577 2.057 -2.00000
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O140 -1.577 -7.595 2.057 -2.00000
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O141 1.577 7.595 2.057 -2.00000
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O142 7.595 -1.577 2.057 -2.00000
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O143 -7.595 1.577 -2.057 -2.00000
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O144 -1.577 -7.595 -2.057 -2.00000
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O145 1.577 7.595 -2.057 -2.00000
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O146 7.595 -1.577 -2.057 -2.00000
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O147 3.557 7.595 0.000 -2.00000
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O148 7.595 -3.557 0.000 -2.00000
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O149 -7.595 3.557 0.000 -2.00000
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O150 -3.557 -7.595 0.000 -2.00000
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O151 -5.302 1.101 -6.449 -2.00000
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O152 -1.101 -5.302 6.449 -2.00000
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O153 1.101 5.302 6.449 -2.00000
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O154 5.302 -1.101 -6.449 -2.00000
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O155 -8.383 -2.221 2.057 -2.00000
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O156 -2.221 8.383 2.057 -2.00000
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O157 5.374 6.806 2.057 -2.00000
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O158 6.806 -5.374 2.057 -2.00000
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O159 -6.806 5.374 2.057 -2.00000
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O160 -5.374 -6.806 2.057 -2.00000
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O161 2.221 -8.383 2.057 -2.00000
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O162 8.383 2.221 2.057 -2.00000
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O163 -8.383 -2.221 -2.057 -2.00000
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O164 -2.221 8.383 -2.057 -2.00000
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O165 5.374 6.806 -2.057 -2.00000
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O166 6.806 -5.374 -2.057 -2.00000
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O167 -6.806 5.374 -2.057 -2.00000
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O168 -5.374 -6.806 -2.057 -2.00000
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O169 2.221 -8.383 -2.057 -2.00000
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O170 8.383 2.221 -2.057 -2.00000
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O171 -1.504 2.293 -8.507 -2.00000
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O172 -1.504 2.293 8.507 -2.00000
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O173 2.293 1.504 -8.507 -2.00000
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O174 2.293 1.504 8.507 -2.00000
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O175 -2.293 -1.504 -8.507 -2.00000
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O176 -2.293 -1.504 8.507 -2.00000
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O177 1.504 -2.293 -8.507 -2.00000
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O178 1.504 -2.293 8.507 -2.00000
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O179 1.264 6.090 -6.449 -2.00000
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O180 6.090 -1.264 6.449 -2.00000
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O181 -6.090 1.264 6.449 -2.00000
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O182 -1.264 -6.090 -6.449 -2.00000
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O183 -4.513 4.898 6.449 -2.00000
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O184 -2.697 6.090 -6.449 -2.00000
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O185 4.898 4.513 -6.449 -2.00000
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O186 6.090 2.697 6.449 -2.00000
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O187 -6.090 -2.697 6.449 -2.00000
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O188 -4.898 -4.513 -6.449 -2.00000
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O189 4.513 -4.898 6.449 -2.00000
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O190 2.697 -6.090 -6.449 -2.00000
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O191 -6.878 -4.513 -4.392 -2.00000
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O192 -6.878 -4.513 4.392 -2.00000
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O193 -4.513 6.878 -4.392 -2.00000
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O194 -4.513 6.878 4.392 -2.00000
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O195 4.513 -6.878 -4.392 -2.00000
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O196 4.513 -6.878 4.392 -2.00000
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O197 6.878 4.513 -4.392 -2.00000
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O198 6.878 4.513 4.392 -2.00000
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O199 -7.191 -6.018 0.000 -2.00000
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O200 -6.018 7.191 0.000 -2.00000
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O201 6.018 -7.191 0.000 -2.00000
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O202 7.191 6.018 0.000 -2.00000
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O203 -9.575 1.577 0.000 -2.00000
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O204 1.577 9.575 0.000 -2.00000
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O205 -1.577 -9.575 0.000 -2.00000
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O206 9.575 -1.577 0.000 -2.00000
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O207 -6.878 -2.533 -6.449 -2.00000
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O208 -5.302 5.062 -6.449 -2.00000
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O209 -5.062 -5.302 6.449 -2.00000
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O210 -2.533 6.878 6.449 -2.00000
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O211 2.533 -6.878 6.449 -2.00000
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O212 5.062 5.302 6.449 -2.00000
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O213 5.302 -5.062 -6.449 -2.00000
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O214 6.878 2.533 -6.449 -2.00000
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O215 -9.171 -4.037 0.000 -2.00000
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O216 -4.037 9.171 0.000 -2.00000
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O217 4.037 -9.171 0.000 -2.00000
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O218 9.171 4.037 0.000 -2.00000
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O219 0.072 7.907 6.449 -2.00000
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O220 3.081 7.282 6.449 -2.00000
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O221 -7.282 3.081 -6.449 -2.00000
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O222 7.907 -0.072 -6.449 -2.00000
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O223 -7.907 0.072 -6.449 -2.00000
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O224 7.282 -3.081 -6.449 -2.00000
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O225 -3.081 -7.282 6.449 -2.00000
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O226 -0.072 -7.907 6.449 -2.00000
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O227 -10.200 -1.432 0.000 -2.00000
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O228 -1.432 10.200 0.000 -2.00000
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O229 1.432 -10.200 0.000 -2.00000
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O230 10.200 1.432 0.000 -2.00000
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O231 -8.070 -0.716 6.449 -2.00000
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O232 -7.119 3.869 6.449 -2.00000
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O233 -3.869 -7.119 -6.449 -2.00000
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O234 -0.716 8.070 -6.449 -2.00000
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O235 0.716 -8.070 -6.449 -2.00000
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O236 3.869 7.119 -6.449 -2.00000
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O237 7.119 -3.869 6.449 -2.00000
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O238 8.070 0.716 6.449 -2.00000
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O239 3.081 5.302 -8.507 -2.00000
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O240 3.081 5.302 8.507 -2.00000
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Sr535 -7.667 -8.311 -1.916 1.55556
|
||
|
Sr536 -7.667 -8.311 1.916 1.55556
|
||
|
Sr537 3.725 -10.676 -1.916 1.77778
|
||
|
Sr538 3.725 -10.676 1.916 1.77778
|
||
|
Sr539 -6.018 9.171 -4.533 1.33333
|
||
|
Sr540 -6.018 9.171 4.533 1.33333
|
||
|
Sr541 9.171 6.018 -4.533 1.33333
|
||
|
Sr542 9.171 6.018 4.533 1.33333
|
||
|
Sr543 -9.171 -6.018 -4.533 1.33333
|
||
|
Sr544 -9.171 -6.018 4.533 1.33333
|
||
|
Sr545 6.018 -9.171 -4.533 1.33333
|
||
|
Sr546 6.018 -9.171 4.533 1.33333
|
||
|
Sr547 -8.383 -2.221 8.365 1.33333
|
||
|
Sr548 -2.221 8.383 8.365 1.33333
|
||
|
Sr549 5.374 6.806 8.365 1.33333
|
||
|
Sr550 6.806 -5.374 8.365 1.33333
|
||
|
Sr551 -6.806 5.374 8.365 1.33333
|
||
|
Sr552 -5.374 -6.806 8.365 1.33333
|
||
|
Sr553 2.221 -8.383 8.365 1.33333
|
||
|
Sr554 8.383 2.221 8.365 1.33333
|
||
|
Sr555 -8.383 -2.221 -8.365 1.33333
|
||
|
Sr556 -6.806 5.374 -8.365 1.33333
|
||
|
Sr557 -5.374 -6.806 -8.365 1.33333
|
||
|
Sr558 -2.221 8.383 -8.365 1.33333
|
||
|
Sr559 2.221 -8.383 -8.365 1.33333
|
||
|
Sr560 5.374 6.806 -8.365 1.33333
|
||
|
Sr561 6.806 -5.374 -8.365 1.33333
|
||
|
Sr562 8.383 2.221 -8.365 1.33333
|
||
|
Sr563 -11.392 2.365 -4.533 0.88889
|
||
|
Sr564 -11.392 2.365 4.533 0.88889
|
||
|
Sr565 -2.365 -11.392 -4.533 0.88889
|
||
|
Sr566 -2.365 -11.392 4.533 0.88889
|
||
|
Sr567 2.365 11.392 -4.533 0.88889
|
||
|
Sr568 2.365 11.392 4.533 0.88889
|
||
|
Sr569 11.392 -2.365 -4.533 0.88889
|
||
|
Sr570 11.392 -2.365 4.533 0.88889
|
||
|
Sr571 -6.090 -0.716 -10.983 0.66667
|
||
|
Sr572 -6.090 -0.716 10.983 0.66667
|
||
|
Sr573 -5.302 3.081 -10.983 0.66667
|
||
|
Sr574 -5.302 3.081 10.983 0.66667
|
||
|
Sr575 -3.081 -5.302 -10.983 0.66667
|
||
|
Sr576 -3.081 -5.302 10.983 0.66667
|
||
|
Sr577 -0.716 6.090 -10.983 0.66667
|
||
|
Sr578 -0.716 6.090 10.983 0.66667
|
||
|
Sr579 0.716 -6.090 -10.983 0.66667
|
||
|
Sr580 0.716 -6.090 10.983 0.66667
|
||
|
Sr581 3.081 5.302 -10.983 0.66667
|
||
|
Sr582 3.081 5.302 10.983 0.66667
|
||
|
Sr583 5.302 -3.081 -10.983 0.66667
|
||
|
Sr584 5.302 -3.081 10.983 0.66667
|
||
|
Sr585 6.090 0.716 -10.983 0.66667
|
||
|
Sr586 6.090 0.716 10.983 0.66667
|