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 0.08024950 0.07254157 0.28375867 F F F # 1 Ti1 0.24823671 0.24098193 0.51445425 T T T # 2 Ti2 0.08002570 0.07259818 0.43761672 T T T # 3 Ti3 0.24691617 0.23920824 0.36024751 F F F # 4 Ti4 0.08191119 0.07298728 0.59834598 T T T # 5 Ti5 0.24691617 0.23920824 0.20726984 F F F # 6 Ti6 0.08024950 0.40587491 0.28375867 F F F # 7 Ti7 0.24744138 0.57054811 0.51473801 T T T # 8 Ti8 0.08063115 0.40581044 0.43778960 T T T # 9 Ti9 0.24691617 0.57254157 0.36024751 F F F # 10 Ti10 0.08191234 0.40621431 0.59697471 T T T # 11 Ti11 0.24691617 0.57254157 0.20726984 F F F # 12 Ti12 0.08024950 0.73920824 0.28375867 F F F # 13 Ti13 0.24592560 0.90460362 0.51387576 T T T # 14 Ti14 0.08030796 0.73915171 0.43746376 T T T # 15 Ti15 0.24691617 0.90587491 0.36024751 F F F # 16 Ti16 0.07929806 0.74106306 0.59846373 T T T # 17 Ti17 0.24691617 0.90587491 0.20726984 F F F # 18 Ti18 0.41358284 0.07254157 0.28375867 F F F # 19 Ti19 0.57856360 0.23922946 0.51374744 T T T # 20 Ti20 0.41312940 0.07286407 0.43798025 T T T # 21 Ti21 0.58024950 0.23920824 0.36024751 F F F # 22 Ti22 0.41526607 0.07096271 0.59360525 T T T # 23 Ti23 0.58024950 0.23920824 0.20726984 F F F # 24 Ti24 0.41358284 0.40587491 0.28375867 F F F # 25 Ti25 0.57780155 0.57077020 0.51436864 T T T # 26 Ti26 0.41298572 0.40608966 0.43679028 T T T # 27 Ti27 0.58024950 0.57254157 0.36024751 F F F # 28 Ti28 0.42325552 0.38136622 0.61435795 T T T # 29 Ti29 0.58024950 0.57254157 0.20726984 F F F # 30 Ti30 0.41358284 0.73920824 0.28375867 F F F # 31 Ti31 0.58208209 0.90478585 0.51376535 T T T # 32 Ti32 0.41388543 0.73831739 0.43773949 T T T # 33 Ti33 0.58024950 0.90587491 0.36024751 F F F # 34 Ti34 0.41296192 0.73463760 0.59674408 T T T # 35 Ti35 0.58024950 0.90587491 0.20726984 F F F # 36 Ti36 0.74691617 0.07254157 0.28375867 F F F # 37 Ti37 0.91433135 0.23843473 0.51410450 T T T # 38 Ti38 0.74800662 0.07175041 0.43749236 T T T # 39 Ti39 0.91358284 0.23920824 0.36024751 F F F # 40 Ti40 0.74842504 0.07069138 0.59694617 T T T # 41 Ti41 0.91358284 0.23920824 0.20726984 F F F # 42 Ti42 0.74691617 0.40587491 0.28375867 F F F # 43 Ti43 0.91354071 0.57462720 0.51404243 T T T # 44 Ti44 0.74604853 0.40569974 0.43808486 T T T # 45 Ti45 0.91358284 0.57254157 0.36024751 F F F # 46 Ti46 0.74277556 0.40668226 0.59387916 T T T # 47 Ti47 0.91358284 0.57254157 0.20726984 F F F # 48 Ti48 0.74691617 0.73920824 0.28375867 F F F # 49 Ti49 0.91435535 0.90556638 0.51373979 T T T # 50 Ti50 0.74687648 0.73915264 0.43739419 T T T # 51 Ti51 0.91358284 0.90587491 0.36024751 F F F # 52 Ti52 0.74870126 0.73866113 0.59817083 T T T # 53 Ti53 0.91358284 0.90587491 0.20726984 F F F # 54 Ti54 0.08024950 0.07254157 0.20726984 F F F # 55 N1 0.24822351 0.24120747 0.58991424 T T T # 56 N2 0.08024950 0.07254157 0.36024751 F F F # 57 N3 0.24670501 0.23917637 0.43668887 T T T # 58 N4 0.08094309 0.07261090 0.51483510 T T T # 59 N5 0.24691617 0.23920824 0.28375867 F F F # 60 N6 0.08024950 0.40587491 0.20726984 F F F # 61 N7 0.24378681 0.57444304 0.58954347 T T T # 62 N8 0.08024950 0.40587491 0.36024751 F F F # 63 N9 0.24668737 0.57247646 0.43672999 T T T # 64 N10 0.07993205 0.40592569 0.51485529 T T T # 65 N11 0.24691617 0.57254157 0.28375867 F F F # 66 N12 0.08024950 0.73920824 0.20726984 F F F # 67 N13 0.24755149 0.90576162 0.58958658 T T T # 68 N14 0.08024950 0.73920824 0.36024751 F F F # 69 N15 0.24687063 0.90560894 0.43661146 T T T # 70 N16 0.08030594 0.73885514 0.51454532 T T T # 71 N17 0.24691617 0.90587491 0.28375867 F F F # 72 N18 0.41358284 0.07254157 0.20726984 F F F # 73 N19 0.58074802 0.23508692 0.58766456 T T T # 74 N20 0.41358284 0.07254157 0.36024751 F F F # 75 N21 0.58019610 0.23893483 0.43643208 T T T # 76 N22 0.41350466 0.07128792 0.51438315 T T T # 77 N23 0.58024950 0.23920824 0.28375867 F F F # 78 N24 0.41358284 0.40587491 0.20726984 F F F # 79 N25 0.57959257 0.57218416 0.58937596 T T T # 80 N26 0.41358284 0.40587491 0.36024751 F F F # 81 N27 0.58014390 0.57238866 0.43659473 T T T # 82 N28 0.41328341 0.40550896 0.51324610 T T T # 83 N29 0.58024950 0.57254157 0.28375867 F F F # 84 N30 0.41358284 0.73920824 0.20726984 F F F # 85 N31 0.58211193 0.90534459 0.58922622 T T T # 86 N32 0.41358284 0.73920824 0.36024751 F F F # 87 N33 0.58035005 0.90561667 0.43651508 T T T # 88 N34 0.41334402 0.73881906 0.51475546 T T T # 89 N35 0.58024950 0.90587491 0.28375867 F F F # 90 N36 0.74691617 0.07254157 0.20726984 F F F # 91 N37 0.91351597 0.23856186 0.58997892 T T T # 92 N38 0.74691617 0.07254157 0.36024751 F F F # 93 N39 0.91363837 0.23905953 0.43663269 T T T # 94 N40 0.74735403 0.07216184 0.51441275 T T T # 95 N41 0.91358284 0.23920824 0.28375867 F F F # 96 N42 0.74691617 0.40587491 0.20726984 F F F # 97 N43 0.91130948 0.57352971 0.58863670 T T T # 98 N44 0.74691617 0.40587491 0.36024751 F F F # 99 N45 0.91362023 0.57242183 0.43657405 T T T # 100 N46 0.74687968 0.40565433 0.51463815 T T T # 101 N47 0.91358284 0.57254157 0.28375867 F F F # 102 N48 0.74691617 0.73920824 0.20726984 F F F # 103 N49 0.91498791 0.90487085 0.58909116 T T T # 104 N50 0.74691617 0.73920824 0.36024751 F F F # 105 N51 0.91379807 0.90558721 0.43655532 T T T # 106 N52 0.74693329 0.73872640 0.51445095 T T T # 107 N53 0.91358284 0.90587491 0.28375867 F F F # 108 N54 0.08663295 0.07865175 0.66789960 T T T # 109 N55 0.06020908 0.40877719 0.66705160 T T T # 110 N56 0.08584690 0.74393118 0.66798716 T T T # 111 N57 0.42270948 0.10492302 0.66406490 T T T # 112 N58 0.38563245 0.42059813 0.68019559 T T T # 113 N59 0.41748967 0.74694965 0.66657612 T T T # 114 N60 0.75139490 0.06528314 0.66727673 T T T # 115 N61 0.70155425 0.39022885 0.66418493 T T T # 116 N62 0.75099550 0.72302015 0.66675934 T T T # 117 N63 0.09058563 0.17678743 0.68651607 T T T # 118 H1 0.09606908 0.98389566 0.68808151 T T T # 119 H2 0.96096752 0.39294574 0.68074105 T T T # 120 H3 0.10108792 0.48823599 0.68264396 T T T # 121 H4 0.18765036 0.73552044 0.68428351 T T T # 122 H5 0.00240229 0.74296542 0.68839348 T T T # 123 H6 0.32530367 0.09912452 0.68224747 T T T # 124 H7 0.50983171 0.12670686 0.68243246 T T T # 125 H8 0.30783496 0.37097201 0.68920716 T T T # 126 H9 0.35236035 0.53742068 0.75894847 T T T # 127 H10 0.40886764 0.84796436 0.68235329 T T T # 128 H11 0.46824297 0.68695417 0.68277465 T T T # 129 H12 0.69904837 0.98990579 0.68444756 T T T # 130 H13 0.85570840 0.07537114 0.68121467 T T T # 131 H14 0.72732915 0.28872660 0.67851111 T T T # 132 H15 0.64564593 0.44707184 0.68126466 T T T # 133 H16 0.71465111 0.77497736 0.68664026 T T T # 134 H17 0.79000473 0.64252116 0.68603471 T T T # 135 H18 0.37402582 0.05479860 0.82202579 T T T # 136 H19 0.26313834 0.57691577 0.79122903 T T T # 137 H20 0.80729537 0.58653350 0.80746076 T T T # 138 H21 0.22920402 0.54415026 0.93613171 T T T # 139 H22 0.12832114 0.56575295 0.91700048 T T T # 140 H23 0.20713264 0.64083021 0.91698067 T T T # 141 H24 0.64839116 0.43203961 0.83738063 T T T # 142 H25 0.55941597 0.49035118 0.79093093 T T T # 143 H26 0.60699713 0.34329477 0.81958998 T T T # 144 H27 0.58549699 0.37846725 0.89637766 T T T # 145 H28 0.55116078 0.27168602 0.87615696 T T T # 146 H29 0.43104544 0.36660735 0.88655603 T T T # 147 H30 0.45791943 0.45382051 0.83184032 T T T # 148 Si 0.43227006 0.58910080 0.83837396 T T T # 149 O1 0.33521666 0.52518836 0.88676937 T T T # 150 O2 0.34622697 0.58562078 0.81172803 T T T # 151 C1 0.22304399 0.55801649 0.90562393 T T T # 152 C2 0.58566947 0.42909186 0.81685646 T T T # 153 C3 0.51397103 0.35964678 0.87610909 T T T # 154 C4