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 0.08187016 0.07307159 0.28442384 F F F # 1 Ti1 0.25005278 0.24177711 0.51523447 T T T # 2 Ti2 0.08153915 0.07315322 0.43824150 T T T # 3 Ti3 0.24853683 0.23973826 0.36091268 F F F # 4 Ti4 0.08372827 0.07363253 0.59920834 T T T # 5 Ti5 0.24853683 0.23973826 0.20793501 F F F # 6 Ti6 0.08187016 0.40640493 0.28442384 F F F # 7 Ti7 0.24924305 0.57089263 0.51554753 T T T # 8 Ti8 0.08231849 0.40630971 0.43853187 T T T # 9 Ti9 0.24853683 0.57307159 0.36091268 F F F # 10 Ti10 0.08385346 0.40691826 0.59724265 T T T # 11 Ti11 0.24853683 0.57307159 0.20793501 F F F # 12 Ti12 0.08187016 0.73973826 0.28442384 F F F # 13 Ti13 0.24722102 0.90508448 0.51451663 T T T # 14 Ti14 0.08186649 0.73972117 0.43814395 T T T # 15 Ti15 0.24853683 0.90640493 0.36091268 F F F # 16 Ti16 0.08049887 0.74192005 0.59898272 T T T # 17 Ti17 0.24853683 0.90640493 0.20793501 F F F # 18 Ti18 0.41520350 0.07307159 0.28442384 F F F # 19 Ti19 0.58000217 0.24003207 0.51439858 T T T # 20 Ti20 0.41470046 0.07346195 0.43872831 T T T # 21 Ti21 0.58187016 0.23973826 0.36091268 F F F # 22 Ti22 0.41672114 0.07084276 0.59353814 T T T # 23 Ti23 0.58187016 0.23973826 0.20793501 F F F # 24 Ti24 0.41520350 0.40640493 0.28442384 F F F # 25 Ti25 0.57887608 0.57101386 0.51508659 T T T # 26 Ti26 0.41447068 0.40667252 0.43731864 T T T # 27 Ti27 0.58187016 0.57307159 0.36091268 F F F # 28 Ti28 0.42720412 0.37705685 0.61818360 T T T # 29 Ti29 0.58187016 0.57307159 0.20793501 F F F # 30 Ti30 0.41520350 0.73973826 0.28442384 F F F # 31 Ti31 0.58371410 0.90497089 0.51442641 T T T # 32 Ti32 0.41540006 0.73864150 0.43838730 T T T # 33 Ti33 0.58187016 0.90640493 0.36091268 F F F # 34 Ti34 0.41431690 0.73430189 0.59742981 T T T # 35 Ti35 0.58187016 0.90640493 0.20793501 F F F # 36 Ti36 0.74853683 0.07307159 0.28442384 F F F # 37 Ti37 0.91604200 0.23869481 0.51478711 T T T # 38 Ti38 0.74971014 0.07215424 0.43814541 T T T # 39 Ti39 0.91520350 0.23973826 0.36091268 F F F # 40 Ti40 0.75049914 0.07136854 0.59749139 T T T # 41 Ti41 0.91520350 0.23973826 0.20793501 F F F # 42 Ti42 0.74853683 0.40640493 0.28442384 F F F # 43 Ti43 0.91493265 0.57541922 0.51471643 T T T # 44 Ti44 0.74755358 0.40624641 0.43879915 T T T # 45 Ti45 0.91520350 0.57307159 0.36091268 F F F # 46 Ti46 0.74354501 0.40746871 0.59400125 T T T # 47 Ti47 0.91520350 0.57307159 0.20793501 F F F # 48 Ti48 0.74853683 0.73973826 0.28442384 F F F # 49 Ti49 0.91602178 0.90616655 0.51437512 T T T # 50 Ti50 0.74839660 0.73971998 0.43804092 T T T # 51 Ti51 0.91520350 0.90640493 0.36091268 F F F # 52 Ti52 0.75002668 0.73916406 0.59880312 T T T # 53 Ti53 0.91520350 0.90640493 0.20793501 F F F # 54 Ti54 0.08187016 0.07307159 0.20793501 F F F # 55 N1 0.25012193 0.24189020 0.59076835 T T T # 56 N2 0.08187016 0.07307159 0.36091268 F F F # 57 N3 0.24827056 0.23970323 0.43736780 T T T # 58 N4 0.08261314 0.07318754 0.51551194 T T T # 59 N5 0.24853683 0.23973826 0.28442384 F F F # 60 N6 0.08187016 0.40640493 0.20793501 F F F # 61 N7 0.24473258 0.57538988 0.59037734 T T T # 62 N8 0.08187016 0.40640493 0.36091268 F F F # 63 N9 0.24820630 0.57300292 0.43742059 T T T # 64 N10 0.08145573 0.40648906 0.51558755 T T T # 65 N11 0.24853683 0.57307159 0.28442384 F F F # 66 N12 0.08187016 0.73973826 0.20793501 F F F # 67 N13 0.24900641 0.90647970 0.59018068 T T T # 68 N14 0.08187016 0.73973826 0.36091268 F F F # 69 N15 0.24842542 0.90612065 0.43726786 T T T # 70 N16 0.08181852 0.73936412 0.51521317 T T T # 71 N17 0.24853683 0.90640493 0.28442384 F F F # 72 N18 0.41520350 0.07307159 0.20793501 F F F # 73 N19 0.58277900 0.23522543 0.58809271 T T T # 74 N20 0.41520350 0.07307159 0.36091268 F F F # 75 N21 0.58177577 0.23943430 0.43706833 T T T # 76 N22 0.41509270 0.07165057 0.51499559 T T T # 77 N23 0.58187016 0.23973826 0.28442384 F F F # 78 N24 0.41520350 0.40640493 0.20793501 F F F # 79 N25 0.58101178 0.57274318 0.58992993 T T T # 80 N26 0.41520350 0.40640493 0.36091268 F F F # 81 N27 0.58168752 0.57291621 0.43724931 T T T # 82 N28 0.41479705 0.40600568 0.51363445 T T T # 83 N29 0.58187016 0.57307159 0.28442384 F F F # 84 N30 0.41520350 0.73973826 0.20793501 F F F # 85 N31 0.58354594 0.90552501 0.58997393 T T T # 86 N32 0.41520350 0.73973826 0.36091268 F F F # 87 N33 0.58191676 0.90611024 0.43716661 T T T # 88 N34 0.41478552 0.73931209 0.51545762 T T T # 89 N35 0.58187016 0.90640493 0.28442384 F F F # 90 N36 0.74853683 0.07307159 0.20793501 F F F # 91 N37 0.91514339 0.23883380 0.59065481 T T T # 92 N38 0.74853683 0.07307159 0.36091268 F F F # 93 N39 0.91522570 0.23958339 0.43729296 T T T # 94 N40 0.74890766 0.07262717 0.51502622 T T T # 95 N41 0.91520350 0.23973826 0.28442384 F F F # 96 N42 0.74853683 0.40640493 0.20793501 F F F # 97 N43 0.91237032 0.57426666 0.58928877 T T T # 98 N44 0.74853683 0.40640493 0.36091268 F F F # 99 N45 0.91519751 0.57295849 0.43723130 T T T # 100 N46 0.74846310 0.40618568 0.51531654 T T T # 101 N47 0.91520350 0.57307159 0.28442384 F F F # 102 N48 0.74853683 0.73973826 0.20793501 F F F # 103 N49 0.91662046 0.90550366 0.58976797 T T T # 104 N50 0.74853683 0.73973826 0.36091268 F F F # 105 N51 0.91537860 0.90609410 0.43720553 T T T # 106 N52 0.74844856 0.73921184 0.51507115 T T T # 107 N53 0.91520350 0.90640493 0.28442384 F F F # 108 N54 0.08931706 0.08035606 0.66880289 T T T # 109 N55 0.06085892 0.41045124 0.66754571 T T T # 110 N56 0.08526929 0.74481638 0.66862431 T T T # 111 N57 0.42632558 0.11013165 0.66412169 T T T # 112 N58 0.38327883 0.42056321 0.68340353 T T T # 113 N59 0.41820883 0.74720405 0.66724385 T T T # 114 N60 0.75336529 0.06619701 0.66794297 T T T # 115 N61 0.69569061 0.38947685 0.66436630 T T T # 116 N62 0.75175139 0.72464820 0.66750043 T T T # 117 N63 0.09502682 0.17853122 0.68732645 T T T # 118 H1 0.09956988 0.98620734 0.68919703 T T T # 119 H2 0.96254612 0.38842424 0.68098779 T T T # 120 H3 0.09354654 0.49539573 0.68222132 T T T # 121 H4 0.18673794 0.73770862 0.68515710 T T T # 122 H5 0.00194073 0.75240245 0.68893823 T T T # 123 H6 0.33052927 0.10237609 0.68306738 T T T # 124 H7 0.51588076 0.12431382 0.68211145 T T T # 125 H8 0.29850729 0.37819059 0.68979098 T T T # 126 H9 0.34626176 0.54025456 0.77438420 T T T # 127 H10 0.41086390 0.84702458 0.68373212 T T T # 128 H11 0.45681262 0.68100089 0.68435858 T T T # 129 H12 0.70664209 0.98542962 0.68431190 T T T # 130 H13 0.85772170 0.07930582 0.68162161 T T T # 131 H14 0.72296709 0.28906358 0.67915282 T T T # 132 H15 0.65063038 0.45235795 0.68247785 T T T # 133 H16 0.70173655 0.76789346 0.68646471 T T T # 134 H17 0.79517781 0.64776280 0.68728122 T T T # 135 H18 0.33382696 0.09577037 0.82090935 T T T # 136 H19 0.23160839 0.54714227 0.78620991 T T T # 137 H20 0.84705676 0.56990508 0.80916002 T T T # 138 H21 0.21614551 0.52070698 0.93278521 T T T # 139 H22 0.12766635 0.57937378 0.91549107 T T T # 140 H23 0.21691818 0.63374653 0.92540283 T T T # 141 H24 0.63527858 0.44856252 0.83484559 T T T # 142 H25 0.56061012 0.51479888 0.78690037 T T T # 143 H26 0.61898927 0.36443675 0.81138517 T T T # 144 H27 0.56341828 0.35163178 0.88445348 T T T # 145 H28 0.54861921 0.25326148 0.85818759 T T T # 146 H29 0.41525513 0.32868526 0.86838360 T T T # 147 H30 0.44878263 0.44470551 0.81972125 T T T # 148 Si 0.40525655 0.57240065 0.83141706 T T T # 149 O1 0.33691029 0.53474520 0.88689499 T T T # 150 O2 0.30786994 0.55625050 0.80924592 T T T # 151 C1 0.22353640 0.56590584 0.90568700 T T T # 152 C2 0.58451059 0.44624451 0.81102068 T T T # 153 C3 0.50105014 0.33580200 0.86093397 T T T # 154 C4