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 0.08673217 0.07466165 0.28641937 F F F # 1 Ti1 0.25549542 0.24415897 0.51756724 T T T # 2 Ti2 0.08607592 0.07481437 0.44011436 T T T # 3 Ti3 0.25339884 0.24132832 0.36290821 F F F # 4 Ti4 0.08917748 0.07556802 0.60178502 T T T # 5 Ti5 0.25339884 0.24132832 0.20993054 F F F # 6 Ti6 0.08673217 0.40799499 0.28641937 F F F # 7 Ti7 0.25464251 0.57192927 0.51797400 T T T # 8 Ti8 0.08738247 0.40780479 0.44075889 T T T # 9 Ti9 0.25339884 0.57466165 0.36290821 F F F # 10 Ti10 0.08967482 0.40902544 0.59803742 T T T # 11 Ti11 0.25339884 0.57466165 0.20993054 F F F # 12 Ti12 0.08673217 0.74132832 0.28641937 F F F # 13 Ti13 0.25110552 0.90652660 0.51643748 T T T # 14 Ti14 0.08653639 0.74143389 0.44018285 T T T # 15 Ti15 0.25339884 0.90799499 0.36290821 F F F # 16 Ti16 0.08409457 0.74448941 0.60053142 T T T # 17 Ti17 0.25339884 0.90799499 0.20993054 F F F # 18 Ti18 0.42006551 0.07466165 0.28641937 F F F # 19 Ti19 0.58431511 0.24244432 0.51633932 T T T # 20 Ti20 0.41940976 0.07525647 0.44097577 T T T # 21 Ti21 0.58673217 0.24132832 0.36290821 F F F # 22 Ti22 0.42107595 0.07044660 0.59332067 T T T # 23 Ti23 0.58673217 0.24132832 0.20993054 F F F # 24 Ti24 0.42006551 0.40799499 0.28641937 F F F # 25 Ti25 0.58210822 0.57174166 0.51723575 T T T # 26 Ti26 0.41892566 0.40841846 0.43890297 T T T # 27 Ti27 0.58673217 0.57466165 0.36290821 F F F # 28 Ti28 0.43916853 0.36405228 0.62958739 T T T # 29 Ti29 0.58673217 0.57466165 0.20993054 F F F # 30 Ti30 0.42006551 0.74132832 0.28641937 F F F # 31 Ti31 0.58860258 0.90552334 0.51640712 T T T # 32 Ti32 0.41994053 0.73961439 0.44032970 T T T # 33 Ti33 0.58673217 0.90799499 0.36290821 F F F # 34 Ti34 0.41836944 0.73330941 0.59948018 T T T # 35 Ti35 0.58673217 0.90799499 0.20993054 F F F # 36 Ti36 0.75339884 0.07466165 0.28641937 F F F # 37 Ti37 0.92117095 0.23947689 0.51683543 T T T # 38 Ti38 0.75481787 0.07336606 0.44010316 T T T # 39 Ti39 0.92006551 0.24132832 0.36290821 F F F # 40 Ti40 0.75673832 0.07338832 0.59912653 T T T # 41 Ti41 0.92006551 0.24132832 0.20993054 F F F # 42 Ti42 0.75339884 0.40799499 0.28641937 F F F # 43 Ti43 0.91910553 0.57779217 0.51673953 T T T # 44 Ti44 0.75206062 0.40788575 0.44094426 T T T # 45 Ti45 0.92006551 0.57466165 0.36290821 F F F # 46 Ti46 0.74589154 0.40983517 0.59434431 T T T # 47 Ti47 0.92006551 0.57466165 0.20993054 F F F # 48 Ti48 0.75339884 0.74132832 0.28641937 F F F # 49 Ti49 0.92101498 0.90796680 0.51627679 T T T # 50 Ti50 0.75295469 0.74142326 0.43998059 T T T # 51 Ti51 0.92006551 0.90799499 0.36290821 F F F # 52 Ti52 0.75400743 0.74067595 0.60069310 T T T # 53 Ti53 0.92006551 0.90799499 0.20993054 F F F # 54 Ti54 0.08673217 0.07466165 0.20993054 F F F # 55 N1 0.25583443 0.24393995 0.59334045 T T T # 56 N2 0.08673217 0.07466165 0.36290821 F F F # 57 N3 0.25296560 0.24128447 0.43940222 T T T # 58 N4 0.08762100 0.07491583 0.51754237 T T T # 59 N5 0.25339884 0.24132832 0.28641937 F F F # 60 N6 0.08673217 0.40799499 0.20993054 F F F # 61 N7 0.24757359 0.57823781 0.59287848 T T T # 62 N8 0.08673217 0.40799499 0.36290821 F F F # 63 N9 0.25276199 0.57457983 0.43949024 T T T # 64 N10 0.08602433 0.40817830 0.51778431 T T T # 65 N11 0.25339884 0.57466165 0.28641937 F F F # 66 N12 0.08673217 0.74132832 0.20993054 F F F # 67 N13 0.25336388 0.90863174 0.59196426 T T T # 68 N14 0.08673217 0.74132832 0.36290821 F F F # 69 N15 0.25308701 0.90765617 0.43923565 T T T # 70 N16 0.08635831 0.74088861 0.51721586 T T T # 71 N17 0.25339884 0.90799499 0.28641937 F F F # 72 N18 0.42006551 0.07466165 0.20993054 F F F # 73 N19 0.58878440 0.23571843 0.58940604 T T T # 74 N20 0.42006551 0.07466165 0.36290821 F F F # 75 N21 0.58651237 0.24093226 0.43897480 T T T # 76 N22 0.41985701 0.07274327 0.51683516 T T T # 77 N23 0.58673217 0.24132832 0.28641937 F F F # 78 N24 0.42006551 0.40799499 0.20993054 F F F # 79 N25 0.58527920 0.57442777 0.59159707 T T T # 80 N26 0.42006551 0.40799499 0.36290821 F F F # 81 N27 0.58631365 0.57449785 0.43921183 T T T # 82 N28 0.41933435 0.40749497 0.51480464 T T T # 83 N29 0.58673217 0.57466165 0.28641937 F F F # 84 N30 0.42006551 0.74132832 0.20993054 F F F # 85 N31 0.58783653 0.90607933 0.59221833 T T T # 86 N32 0.42006551 0.74132832 0.36290821 F F F # 87 N33 0.58661752 0.90759105 0.43911942 T T T # 88 N34 0.41910831 0.74079273 0.51756272 T T T # 89 N35 0.58673217 0.90799499 0.28641937 F F F # 90 N36 0.75339884 0.07466165 0.20993054 F F F # 91 N37 0.92002013 0.23964691 0.59268145 T T T # 92 N38 0.75339884 0.07466165 0.36290821 F F F # 93 N39 0.91998540 0.24115323 0.43927246 T T T # 94 N40 0.75356364 0.07402633 0.51686869 T T T # 95 N41 0.92006551 0.24132832 0.28641937 F F F # 96 N42 0.75339884 0.40799499 0.20993054 F F F # 97 N43 0.91556358 0.57646895 0.59124336 T T T # 98 N44 0.75339884 0.40799499 0.36290821 F F F # 99 N45 0.91992759 0.57456906 0.43920111 T T T # 100 N46 0.75320932 0.40777801 0.51735060 T T T # 101 N47 0.92006551 0.57466165 0.28641937 F F F # 102 N48 0.75339884 0.74132832 0.20993054 F F F # 103 N49 0.92150782 0.90740105 0.59180319 T T T # 104 N50 0.75339884 0.74132832 0.36290821 F F F # 105 N51 0.92011980 0.90761313 0.43915453 T T T # 106 N52 0.75299486 0.74066807 0.51693114 T T T # 107 N53 0.92006551 0.90799499 0.28641937 F F F # 108 N54 0.09736851 0.08547322 0.67152125 T T T # 109 N55 0.06274283 0.41587856 0.66909963 T T T # 110 N56 0.08330874 0.74756150 0.67059890 T T T # 111 N57 0.43734512 0.12574915 0.66434520 T T T # 112 N58 0.37509539 0.42041170 0.69313918 T T T # 113 N59 0.42043530 0.74649662 0.66959227 T T T # 114 N60 0.75923761 0.06873608 0.66997035 T T T # 115 N61 0.67784031 0.38819144 0.66519313 T T T # 116 N62 0.75072876 0.73000183 0.67029419 T T T # 117 N63 0.10834059 0.18375348 0.68975377 T T T # 118 H1 0.11006891 0.99313838 0.69254088 T T T # 119 H2 0.96738350 0.37492556 0.68171420 T T T # 120 H3 0.07089964 0.51639735 0.68090424 T T T # 121 H4 0.18400283 0.74427101 0.68777685 T T T # 122 H5 0.00078607 0.78060867 0.69051488 T T T # 123 H6 0.34621448 0.11211503 0.68551709 T T T # 124 H7 0.53383468 0.11714907 0.68111254 T T T # 125 H8 0.27161094 0.39995032 0.69158680 T T T # 126 H9 0.33037613 0.56107740 0.82694696 T T T # 127 H10 0.41684372 0.84420119 0.68786702 T T T # 128 H11 0.42247446 0.66463168 0.68876321 T T T # 129 H12 0.72946646 0.97220014 0.68387832 T T T # 130 H13 0.86373633 0.09110121 0.68284067 T T T # 131 H14 0.70992043 0.29007037 0.68107466 T T T # 132 H15 0.66576972 0.46721577 0.68585057 T T T # 133 H16 0.66645353 0.74608634 0.68538614 T T T # 134 H17 0.81053841 0.66358406 0.69100388 T T T # 135 H18 0.21319670 0.21887686 0.81756156 T T T # 136 H19 0.13851097 0.45784979 0.77108776 T T T # 137 H20 0.96647295 0.52003259 0.81426886 T T T # 138 H21 0.18858299 0.48374147 0.92111643 T T T # 139 H22 0.12756835 0.61897704 0.91131702 T T T # 140 H23 0.23892183 0.60164851 0.94243428 T T T # 141 H24 0.59546787 0.49749500 0.82648321 T T T # 142 H25 0.56379803 0.58744105 0.77488599 T T T # 143 H26 0.65288378 0.42902560 0.78706489 T T T # 144 H27 0.49705742 0.27098179 0.84824431 T T T # 145 H28 0.54007019 0.19888052 0.80456101 T T T # 146 H29 0.37088546 0.21644657 0.81387179 T T T # 147 H30 0.42690096 0.42316304 0.78459234 T T T # 148 Si 0.31888184 0.50588946 0.80329442 T T T # 149 O1 0.34075768 0.56321813 0.88703609 T T T # 150 O2 0.19866979 0.47066022 0.80237640 T T T # 151 C1 0.21903357 0.56830154 0.91536950 T T T # 152 C2 0.57390850 0.49250140 0.79361199 T T T # 153 C3 0.46163119 0.26318186 0.81533802 T T T # 154 C4