No title 1.0 23.46002000 0.00000000 0.00000000 0.00000000 10.57808000 0.00000000 0.00000000 1.64321125 10.11785387 Zr O Si N C H 32 66 1 1 5 17 Direct 0.17420509 0.11421501 0.36534355 # 1 Zr1 0.58827892 0.42139496 0.15500161 # 2 Zr2 0.39050237 0.12317857 0.37000148 # 3 Zr3 0.36910691 0.41389838 0.14590057 # 4 Zr4 0.27864925 0.16559948 0.15222427 # 5 Zr5 0.48244454 0.37048095 0.36703796 # 6 Zr6 0.50736454 0.16422006 0.14700886 # 7 Zr7 0.25233969 0.37196944 0.36808624 # 8 Zr8 0.17419704 0.11419612 0.86509957 # 9 Zr9 0.59632956 0.42599773 0.64238407 # 10 Zr10 0.39086274 0.12383689 0.87025882 # 11 Zr11 0.36894740 0.41379324 0.64659196 # 12 Zr12 0.27870519 0.16562664 0.65233370 # 13 Zr13 0.48422692 0.37212699 0.86351346 # 14 Zr14 0.50794978 0.16555772 0.64697501 # 15 Zr15 0.25228910 0.37196945 0.86813604 # 16 Zr16 0.17413893 0.61367366 0.36595292 # 17 Zr17 0.58337301 0.91852465 0.15332364 # 18 Zr18 0.39009268 0.62131894 0.37075003 # 19 Zr19 0.36810940 0.91490251 0.14705132 # 20 Zr20 0.27859789 0.66551539 0.15273900 # 21 Zr21 0.47912361 0.86989001 0.36564984 # 22 Zr22 0.50679488 0.66025163 0.14882205 # 23 Zr23 0.25191745 0.87196474 0.36821734 # 24 Zr24 0.17416434 0.61377485 0.86578688 # 25 Zr25 0.58346575 0.91954656 0.65240016 # 26 Zr26 0.39019845 0.62121867 0.87128612 # 27 Zr27 0.36806418 0.91509528 0.64734732 # 28 Zr28 0.27866542 0.66562436 0.65274389 # 29 Zr29 0.47919026 0.87041644 0.86546564 # 30 Zr30 0.50676254 0.65832046 0.64993400 # 31 Zr31 0.25197955 0.87200176 0.86816273 # 32 Zr32 0.22623087 0.18074800 0.48366340 # 33 O1 0.53781727 0.34996103 0.02998602 # 34 O2 0.45964883 0.18614601 0.47237366 # 35 O3 0.29938790 0.35282056 0.04444931 # 36 O4 0.34390915 0.10303504 0.04403474 # 37 O5 0.41617480 0.43480288 0.47406211 # 38 O6 0.57948146 0.09334022 0.05992255 # 39 O7 0.17724927 0.43590678 0.45318195 # 40 O8 0.32517304 0.25963049 0.28752362 # 41 O9 0.43392141 0.27782719 0.23014368 # 42 O10 0.54980283 0.26691438 0.27316793 # 43 O11 0.20892712 0.26876263 0.24104612 # 44 O12 0.21695183 0.03138184 0.23518803 # 45 O13 0.54490521 0.50323277 0.28407134 # 46 O14 0.43685688 0.02851723 0.23018788 # 47 O15 0.32192020 0.50769225 0.28692174 # 48 O16 0.22622625 0.18068721 0.98355867 # 49 O17 0.53946039 0.35147133 0.53081685 # 50 O18 0.46031851 0.18618721 0.97103699 # 51 O19 0.29945577 0.35278346 0.54470304 # 52 O20 0.34363563 0.10268612 0.54375896 # 53 O21 0.41666779 0.43506127 0.97360821 # 54 O22 0.57824433 0.09235789 0.55761179 # 55 O23 0.17718171 0.43589997 0.95302166 # 56 O24 0.32527819 0.25974429 0.78762897 # 57 O25 0.43421157 0.27832366 0.73036814 # 58 O26 0.55212290 0.27017676 0.76852183 # 59 O27 0.20897987 0.26876233 0.74099501 # 60 O28 0.21700533 0.03135850 0.73508080 # 61 O29 0.54831802 0.50153937 0.77786916 # 62 O30 0.43693605 0.02875377 0.73037850 # 63 O31 0.32205945 0.50778222 0.78720341 # 64 O32 0.22590876 0.68065126 0.48433546 # 65 O33 0.53113390 0.85155386 0.03539420 # 66 O34 0.45768694 0.68435863 0.47441693 # 67 O35 0.29885039 0.85275027 0.04488987 # 68 O36 0.34375376 0.60123161 0.04463622 # 69 O37 0.41451776 0.93638533 0.47341663 # 70 O38 0.57923085 0.59673088 0.06044459 # 71 O39 0.17687302 0.93663846 0.45301838 # 72 O40 0.32428032 0.75942065 0.28857950 # 73 O41 0.43200613 0.77651873 0.23088220 # 74 O42 0.54798527 0.76451771 0.27751054 # 75 O43 0.20842220 0.76828535 0.24149135 # 76 O44 0.21722001 0.53122940 0.23575467 # 77 O45 0.54152329 0.00352759 0.28259616 # 78 O46 0.43866958 0.52749603 0.23181231 # 79 O47 0.32135475 0.00846962 0.28700127 # 80 O48 0.22589251 0.68065806 0.98433822 # 81 O49 0.53103442 0.85104593 0.53578357 # 82 O50 0.45814423 0.68426672 0.97395998 # 83 O51 0.29886554 0.85269738 0.54486613 # 84 O52 0.34367137 0.60096200 0.54481373 # 85 O53 0.41464041 0.93645108 0.97354558 # 86 O54 0.57842655 0.59642293 0.55527279 # 87 O55 0.17683787 0.93667373 0.95284522 # 88 O56 0.32423611 0.75952262 0.78870279 # 89 O57 0.43193573 0.77666694 0.73129241 # 90 O58 0.54792335 0.76489161 0.77742127 # 91 O59 0.20840765 0.76836318 0.74146506 # 92 O60 0.21731948 0.53127777 0.73577388 # 93 O61 0.54188024 0.00448795 0.78275464 # 94 O62 0.43910702 0.52790960 0.73205565 # 95 O63 0.32141020 0.00867914 0.78724922 # 96 O64 0.68456338 0.38874499 0.22235988 # 97 O65 0.70962171 0.41202779 0.61077311 # 98 O66 0.77866998 0.42282221 0.63549933 # 99 Si 0.81503395 0.36678452 0.33300551 # 100 N 0.78812295 0.32232938 0.80477115 # 101 C1 0.86480153 0.36671686 0.58795404 # 102 C2 0.79721538 0.60366615 0.61426106 # 103 C3 0.84885864 0.46451840 0.25581041 # 104 C4 0.83324224 0.23698883 0.33592898 # 105 C5 0.75186110 0.25666037 0.80333496 # 106 H1 0.82756174 0.26610355 0.82005826 # 107 H2 0.78266978 0.37433224 0.88801520 # 108 H3 0.87077032 0.26202857 0.60228278 # 109 H4 0.88697357 0.40414899 0.49556385 # 110 H5 0.89129576 0.39889945 0.66778880 # 111 H6 0.79139522 0.63680268 0.71088515 # 112 H7 0.84044165 0.63596185 0.57706021 # 113 H8 0.76543340 0.65503224 0.54516728 # 114 H9 0.88889123 0.43266658 0.21371316 # 115 H10 0.82361647 0.51563806 0.17109349 # 116 H11 0.85987909 0.54356591 0.31163309 # 117 H12 0.83243400 0.18080950 0.43741531 # 118 H13 0.80188747 0.18415803 0.28237708 # 119 H14 0.87570580 0.22298531 0.29277826 # 120 H15 0.70989728 0.35775175 0.16557765 # 121 H16 0.70477124 0.38240930 0.30626561 # 122 H17