No title 1.0 8.99652000 0.00000000 0.00000000 0.00000000 8.99652000 0.00000000 0.00000000 0.00000000 27.72300000 Ti N H Si O C 54 63 30 1 2 4 Selective dynamics Direct 0.07862883 0.07201154 0.28309349 F F F # 1 Ti1 0.24640742 0.24018138 0.51366736 T T T # 2 Ti2 0.07850243 0.07203975 0.43698842 T T T # 3 Ti3 0.24529550 0.23867821 0.35958233 F F F # 4 Ti4 0.08008309 0.07233658 0.59747781 T T T # 5 Ti5 0.24529550 0.23867821 0.20660466 F F F # 6 Ti6 0.07862883 0.40534488 0.28309349 F F F # 7 Ti7 0.24562731 0.57020345 0.51392226 T T T # 8 Ti8 0.07893349 0.40530823 0.43704317 T T T # 9 Ti9 0.24529550 0.57201154 0.35958233 F F F # 10 Ti10 0.07995460 0.40550603 0.59670335 T T T # 11 Ti11 0.24529550 0.57201154 0.20660466 F F F # 12 Ti12 0.07862883 0.73867821 0.28309349 F F F # 13 Ti13 0.24462217 0.90412024 0.51323065 T T T # 14 Ti14 0.07873886 0.73857881 0.43677996 T T T # 15 Ti15 0.24529550 0.90534488 0.35958233 F F F # 16 Ti16 0.07808802 0.74020207 0.59793986 T T T # 17 Ti17 0.24529550 0.90534488 0.20660466 F F F # 18 Ti18 0.41196217 0.07201154 0.28309349 F F F # 19 Ti19 0.57711688 0.23842176 0.51309082 T T T # 20 Ti20 0.41154814 0.07226308 0.43722797 T T T # 21 Ti21 0.57862883 0.23867821 0.35958233 F F F # 22 Ti22 0.41380017 0.07108472 0.59367184 T T T # 23 Ti23 0.57862883 0.23867821 0.20660466 F F F # 24 Ti24 0.41196217 0.40534488 0.28309349 F F F # 25 Ti25 0.57672202 0.57052634 0.51364529 T T T # 26 Ti26 0.41149208 0.40550291 0.43625898 T T T # 27 Ti27 0.57862883 0.57201154 0.35958233 F F F # 28 Ti28 0.41929192 0.38567172 0.61049648 T T T # 29 Ti29 0.57862883 0.57201154 0.20660466 F F F # 30 Ti30 0.41196217 0.73867821 0.28309349 F F F # 31 Ti31 0.58043981 0.90459979 0.51309922 T T T # 32 Ti32 0.41236140 0.73799079 0.43708808 T T T # 33 Ti33 0.57862883 0.90534488 0.35958233 F F F # 34 Ti34 0.41159808 0.73497706 0.59605011 T T T # 35 Ti35 0.57862883 0.90534488 0.20660466 F F F # 36 Ti36 0.74529550 0.07201154 0.28309349 F F F # 37 Ti37 0.91260999 0.23817314 0.51341766 T T T # 38 Ti38 0.74629199 0.07134297 0.43683556 T T T # 39 Ti39 0.91196217 0.23867821 0.35958233 F F F # 40 Ti40 0.74633883 0.07001190 0.59639783 T T T # 41 Ti41 0.91196217 0.23867821 0.20660466 F F F # 42 Ti42 0.74529550 0.40534488 0.28309349 F F F # 43 Ti43 0.91214050 0.57382995 0.51336349 T T T # 44 Ti44 0.74453426 0.40514967 0.43736657 T T T # 45 Ti45 0.91196217 0.57201154 0.35958233 F F F # 46 Ti46 0.74200453 0.40589130 0.59375311 T T T # 47 Ti47 0.91196217 0.57201154 0.20660466 F F F # 48 Ti48 0.74529550 0.73867821 0.28309349 F F F # 49 Ti49 0.91267746 0.90496253 0.51310003 T T T # 50 Ti50 0.74534666 0.73858176 0.43674398 T T T # 51 Ti51 0.91196217 0.90534488 0.35958233 F F F # 52 Ti52 0.74737026 0.73815651 0.59753249 T T T # 53 Ti53 0.91196217 0.90534488 0.20660466 F F F # 54 Ti54 0.07862883 0.07201154 0.20660466 F F F # 55 N1 0.24631959 0.24052394 0.58905676 T T T # 56 N2 0.07862883 0.07201154 0.35958233 F F F # 57 N3 0.24512984 0.23864649 0.43600567 T T T # 58 N4 0.07926275 0.07203059 0.51415425 T T T # 59 N5 0.24529550 0.23867821 0.28309349 F F F # 60 N6 0.07862883 0.40534488 0.20660466 F F F # 61 N7 0.24283737 0.57349277 0.58870519 T T T # 62 N8 0.07862883 0.40534488 0.35958233 F F F # 63 N9 0.24515906 0.57194612 0.43603492 T T T # 64 N10 0.07839942 0.40535875 0.51411877 T T T # 65 N11 0.24529550 0.57201154 0.28309349 F F F # 66 N12 0.07862883 0.73867821 0.20660466 F F F # 67 N13 0.24608766 0.90503874 0.58898911 T T T # 68 N14 0.07862883 0.73867821 0.35958233 F F F # 69 N15 0.24530631 0.90509405 0.43595080 T T T # 70 N16 0.07878444 0.73834253 0.51387380 T T T # 71 N17 0.24529550 0.90534488 0.28309349 F F F # 72 N18 0.41196217 0.07201154 0.20660466 F F F # 73 N19 0.57870108 0.23495933 0.58723549 T T T # 74 N20 0.41196217 0.07201154 0.35958233 F F F # 75 N21 0.57860687 0.23843184 0.43579171 T T T # 76 N22 0.41190692 0.07092250 0.51376759 T T T # 77 N23 0.57862883 0.23867821 0.28309349 F F F # 78 N24 0.41196217 0.40534488 0.20660466 F F F # 79 N25 0.57816314 0.57162230 0.58881995 T T T # 80 N26 0.41196217 0.40534488 0.35958233 F F F # 81 N27 0.57859061 0.57185770 0.43593605 T T T # 82 N28 0.41175990 0.40500910 0.51285746 T T T # 83 N29 0.57862883 0.57201154 0.28309349 F F F # 84 N30 0.41196217 0.73867821 0.20660466 F F F # 85 N31 0.58066466 0.90516292 0.58847430 T T T # 86 N32 0.41196217 0.73867821 0.35958233 F F F # 87 N33 0.57877387 0.90511979 0.43585941 T T T # 88 N34 0.41189344 0.73832255 0.51404951 T T T # 89 N35 0.57862883 0.90534488 0.28309349 F F F # 90 N36 0.74529550 0.07201154 0.20660466 F F F # 91 N37 0.91187986 0.23828850 0.58929876 T T T # 92 N38 0.74529550 0.07201154 0.35958233 F F F # 93 N39 0.91204112 0.23853229 0.43596823 T T T # 94 N40 0.74579084 0.07169348 0.51379570 T T T # 95 N41 0.91196217 0.23867821 0.28309349 F F F # 96 N42 0.74529550 0.40534488 0.20660466 F F F # 97 N43 0.91024281 0.57278549 0.58798078 T T T # 98 N44 0.74529550 0.40534488 0.35958233 F F F # 99 N45 0.91203313 0.57188193 0.43591257 T T T # 100 N46 0.74528564 0.40511942 0.51395616 T T T # 101 N47 0.91196217 0.57201154 0.28309349 F F F # 102 N48 0.74529550 0.73867821 0.20660466 F F F # 103 N49 0.91334445 0.90423290 0.58841105 T T T # 104 N50 0.74529550 0.73867821 0.35958233 F F F # 105 N51 0.91220784 0.90507728 0.43590094 T T T # 106 N52 0.74540863 0.73823793 0.51382701 T T T # 107 N53 0.91196217 0.90534488 0.28309349 F F F # 108 N54 0.08393305 0.07693741 0.66699132 T T T # 109 N55 0.05958748 0.40716485 0.66657255 T T T # 110 N56 0.08638444 0.74303422 0.66735845 T T T # 111 N57 0.41910277 0.09969887 0.66401749 T T T # 112 N58 0.38778935 0.42054041 0.67703352 T T T # 113 N59 0.41702750 0.74647763 0.66597072 T T T # 114 N60 0.74939110 0.06433496 0.66661342 T T T # 115 N61 0.70725211 0.39110995 0.66404663 T T T # 116 N62 0.74998550 0.72199280 0.66622890 T T T # 117 N63 0.08611605 0.17503113 0.68570065 T T T # 118 H1 0.09254639 0.98157026 0.68695897 T T T # 119 H2 0.95939980 0.39749867 0.68049107 T T T # 120 H3 0.10862348 0.48095712 0.68305337 T T T # 121 H4 0.18856633 0.73332047 0.68340404 T T T # 122 H5 0.00291125 0.73347437 0.68783460 T T T # 123 H6 0.32004770 0.09585190 0.68142134 T T T # 124 H7 0.50371333 0.12910158 0.68274764 T T T # 125 H8 0.31742352 0.36384075 0.68858487 T T T # 126 H9 0.35835648 0.53457923 0.74319069 T T T # 127 H10 0.40686037 0.84891064 0.68096550 T T T # 128 H11 0.47948431 0.69316388 0.68111755 T T T # 129 H12 0.69143326 0.99443716 0.68457679 T T T # 130 H13 0.85367824 0.07141220 0.68080519 T T T # 131 H14 0.73172320 0.28838743 0.67786529 T T T # 132 H15 0.64082160 0.44162304 0.68000113 T T T # 133 H16 0.72790474 0.78146255 0.68660334 T T T # 134 H17 0.78478913 0.63727802 0.68478025 T T T # 135 H18 0.41446345 0.01354705 0.82314675 T T T # 136 H19 0.29482384 0.60674786 0.79623662 T T T # 137 H20 0.76731946 0.60330210 0.80575086 T T T # 138 H21 0.23946268 0.56788397 0.93594916 T T T # 139 H22 0.12949278 0.55229327 0.91853135 T T T # 140 H23 0.19965069 0.63983425 0.90899630 T T T # 141 H24 0.66105044 0.41532351 0.83987779 T T T # 142 H25 0.55819799 0.46571391 0.79504340 T T T # 143 H26 0.59483592 0.32260646 0.82786528 T T T # 144 H27 0.60750398 0.40531184 0.90833074 T T T # 145 H28 0.55368226 0.29056400 0.89423221 T T T # 146 H29 0.44764298 0.40455470 0.90475830 T T T # 147 H30 0.46922681 0.46314339 0.84373392 T T T # 148 Si 0.45860143 0.60475096 0.84527637 T T T # 149 O1 0.33377397 0.51575114 0.88650490 T T T # 150 O2 0.38574312 0.61486006 0.81468308 T T T # 151 C1 0.22257626 0.55781966 0.90855326 T T T # 152 C2 0.58512386 0.41249581 0.82312240 T T T # 153 C3 0.52656442 0.38375072 0.89148250 T T T # 154 C4