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 0.07376682 0.07042148 0.28109797 F F F # 1 Ti1 0.24086101 0.23775071 0.51128305 T T T # 2 Ti2 0.07388208 0.07034639 0.43508265 T T T # 3 Ti3 0.24043349 0.23708815 0.35758681 F F F # 4 Ti4 0.07453813 0.07036536 0.59483460 T T T # 5 Ti5 0.24043349 0.23708815 0.20460914 F F F # 6 Ti6 0.07376682 0.40375482 0.28109797 F F F # 7 Ti7 0.24012294 0.56916191 0.51143919 T T T # 8 Ti8 0.07378323 0.40378449 0.43477903 T T T # 9 Ti9 0.24043349 0.57042148 0.35758681 F F F # 10 Ti10 0.07401028 0.40334415 0.59586410 T T T # 11 Ti11 0.24043349 0.57042148 0.20460914 F F F # 12 Ti12 0.07376682 0.73708815 0.28109797 F F F # 13 Ti13 0.24066783 0.90265359 0.51127394 T T T # 14 Ti14 0.07397970 0.73683894 0.43470651 T T T # 15 Ti15 0.24043349 0.90375482 0.35758681 F F F # 16 Ti16 0.07441848 0.73759232 0.59633154 T T T # 17 Ti17 0.24043349 0.90375482 0.20460914 F F F # 18 Ti18 0.40710016 0.07042148 0.28109797 F F F # 19 Ti19 0.57272755 0.23596929 0.51110258 T T T # 20 Ti20 0.40675394 0.07043903 0.43494692 T T T # 21 Ti21 0.57376682 0.23708815 0.35758681 F F F # 22 Ti22 0.40934238 0.07147286 0.59385309 T T T # 23 Ti23 0.57376682 0.23708815 0.20460914 F F F # 24 Ti24 0.40710016 0.40375482 0.28109797 F F F # 25 Ti25 0.57344575 0.56978843 0.51145035 T T T # 26 Ti26 0.40695699 0.40372652 0.43465146 T T T # 27 Ti27 0.57376682 0.57042148 0.35758681 F F F # 28 Ti28 0.40730887 0.39861694 0.59877373 T T T # 29 Ti29 0.57376682 0.57042148 0.20460914 F F F # 30 Ti30 0.40710016 0.73708815 0.28109797 F F F # 31 Ti31 0.57545590 0.90403676 0.51107777 T T T # 32 Ti32 0.40773822 0.73700228 0.43511242 T T T # 33 Ti33 0.57376682 0.90375482 0.35758681 F F F # 34 Ti34 0.40747314 0.73601218 0.59392312 T T T # 35 Ti35 0.57376682 0.90375482 0.20460914 F F F # 36 Ti36 0.74043349 0.07042148 0.28109797 F F F # 37 Ti37 0.90738670 0.23737767 0.51133508 T T T # 38 Ti38 0.74108862 0.07010622 0.43484419 T T T # 39 Ti39 0.90710016 0.23708815 0.35758681 F F F # 40 Ti40 0.74001041 0.06795850 0.59471930 T T T # 41 Ti41 0.90710016 0.23708815 0.20460914 F F F # 42 Ti42 0.74043349 0.40375482 0.28109797 F F F # 43 Ti43 0.90789066 0.57140874 0.51130218 T T T # 44 Ti44 0.73994420 0.40348011 0.43518883 T T T # 45 Ti45 0.90710016 0.57042148 0.35758681 F F F # 46 Ti46 0.73965098 0.40349892 0.59334328 T T T # 47 Ti47 0.90710016 0.57042148 0.20460914 F F F # 48 Ti48 0.74043349 0.73708815 0.28109797 F F F # 49 Ti49 0.90758991 0.90312756 0.51115908 T T T # 50 Ti50 0.74070560 0.73684863 0.43477171 T T T # 51 Ti51 0.90710016 0.90375482 0.35758681 F F F # 52 Ti52 0.74333121 0.73662140 0.59557552 T T T # 53 Ti53 0.90710016 0.90375482 0.20460914 F F F # 54 Ti54 0.07376682 0.07042148 0.20460914 F F F # 55 N1 0.24053408 0.23844928 0.58646165 T T T # 56 N2 0.07376682 0.07042148 0.35758681 F F F # 57 N3 0.24034763 0.23703710 0.43393160 T T T # 58 N4 0.07416261 0.07026836 0.51208901 T T T # 59 N5 0.24043349 0.23708815 0.28109797 F F F # 60 N6 0.07376682 0.40375482 0.20460914 F F F # 61 N7 0.23995330 0.57063452 0.58616775 T T T # 62 N8 0.07376682 0.40375482 0.35758681 F F F # 63 N9 0.24052019 0.57033838 0.43392594 T T T # 64 N10 0.07374834 0.40363927 0.51188514 T T T # 65 N11 0.24043349 0.57042148 0.28109797 F F F # 66 N12 0.07376682 0.73708815 0.20460914 F F F # 67 N13 0.24164680 0.90285023 0.58717891 T T T # 68 N14 0.07376682 0.73708815 0.35758681 F F F # 69 N15 0.24055981 0.90353054 0.43394591 T T T # 70 N16 0.07416574 0.73678925 0.51183867 T T T # 71 N17 0.24043349 0.90375482 0.28109797 F F F # 72 N18 0.40710016 0.07042148 0.20460914 F F F # 73 N19 0.57252640 0.23456155 0.58592896 T T T # 74 N20 0.40710016 0.07042148 0.35758681 F F F # 75 N21 0.57378608 0.23690469 0.43384796 T T T # 76 N22 0.40705766 0.06981070 0.51189927 T T T # 77 N23 0.57376682 0.23708815 0.28109797 F F F # 78 N24 0.40710016 0.40375482 0.20460914 F F F # 79 N25 0.57383751 0.56994591 0.58713269 T T T # 80 N26 0.40710016 0.40375482 0.35758681 F F F # 81 N27 0.57387935 0.57024898 0.43393646 T T T # 82 N28 0.40713631 0.40349529 0.51167979 T T T # 83 N29 0.57376682 0.57042148 0.28109797 F F F # 84 N30 0.40710016 0.73708815 0.20460914 F F F # 85 N31 0.57626065 0.90460116 0.58619811 T T T # 86 N32 0.40710016 0.73708815 0.35758681 F F F # 87 N33 0.57399065 0.90361220 0.43386928 T T T # 88 N34 0.40748873 0.73681511 0.51191070 T T T # 89 N35 0.57376682 0.90375482 0.28109797 F F F # 90 N36 0.74043349 0.07042148 0.20460914 F F F # 91 N37 0.90691675 0.23745830 0.58723617 T T T # 92 N38 0.74043349 0.07042148 0.35758681 F F F # 93 N39 0.90719566 0.23693286 0.43395169 T T T # 94 N40 0.74105209 0.07027030 0.51192348 T T T # 95 N41 0.90710016 0.23708815 0.28109797 F F F # 96 N42 0.74043349 0.40375482 0.20460914 F F F # 97 N43 0.90700238 0.57051833 0.58599692 T T T # 98 N44 0.74043349 0.40375482 0.35758681 F F F # 99 N45 0.90721833 0.57024441 0.43390467 T T T # 100 N46 0.74045180 0.40349877 0.51188818 T T T # 101 N47 0.90710016 0.57042148 0.28109797 F F F # 102 N48 0.74043349 0.73708815 0.20460914 F F F # 103 N49 0.90835230 0.90229574 0.58635197 T T T # 104 N50 0.74043349 0.73708815 0.35758681 F F F # 105 N51 0.90738222 0.90353070 0.43391530 T T T # 106 N52 0.74078412 0.73675704 0.51193447 T T T # 107 N53 0.90710016 0.90375482 0.28109797 F F F # 108 N54 0.07573960 0.07174064 0.66424538 T T T # 109 N55 0.05795091 0.40241634 0.66521216 T T T # 110 N56 0.08785242 0.74018399 0.66550827 T T T # 111 N57 0.40826496 0.08400263 0.66392506 T T T # 112 N58 0.39417892 0.41987541 0.66767369 T T T # 113 N59 0.41674659 0.74515674 0.66417354 T T T # 114 N60 0.74316423 0.06140762 0.66465569 T T T # 115 N61 0.72367802 0.39368427 0.66366453 T T T # 116 N62 0.74866404 0.72040667 0.66490388 T T T # 117 N63 0.07255629 0.16969347 0.68322471 T T T # 118 H1 0.08185884 0.97451886 0.68355182 T T T # 119 H2 0.95474312 0.41129243 0.67972236 T T T # 120 H3 0.13112746 0.45874687 0.68421991 T T T # 121 H4 0.19133624 0.72665735 0.68073338 T T T # 122 H5 0.00462325 0.70480264 0.68609409 T T T # 123 H6 0.30411016 0.08592066 0.67891040 T T T # 124 H7 0.48503932 0.13624357 0.68366590 T T T # 125 H8 0.34666764 0.34290643 0.68648794 T T T # 126 H9 0.37703734 0.52582129 0.69526841 T T T # 127 H10 0.40077182 0.85176922 0.67675475 T T T # 128 H11 0.51246692 0.71187335 0.67607031 T T T # 129 H12 0.66850189 0.00824446 0.68492558 T T T # 130 H13 0.84750096 0.05940050 0.67955962 T T T # 131 H14 0.74506302 0.28735357 0.67590315 T T T # 132 H15 0.62699469 0.42518638 0.67614457 T T T # 133 H16 0.76631070 0.79944896 0.68622186 T T T # 134 H17 0.76901869 0.62151393 0.68096924 T T T # 135 H18 0.53708044 0.88807855 0.82653269 T T T # 136 H19 0.39064836 0.69722693 0.81156056 T T T # 137 H20 0.64544460 0.65423460 0.80056695 T T T # 138 H21 0.26390752 0.61834604 0.93768542 T T T # 139 H22 0.13327783 0.51301875 0.92284247 T T T # 140 H23 0.18133760 0.64446721 0.89008055 T T T # 141 H24 0.69814378 0.36479007 0.84767949 T T T # 142 H25 0.55458526 0.39134795 0.80770329 T T T # 143 H26 0.55941397 0.26094410 0.85274812 T T T # 144 H27 0.67329958 0.48652847 0.94474553 T T T # 145 H28 0.56176413 0.34858218 0.94889079 T T T # 146 H29 0.49739782 0.51836714 0.95950104 T T T # 147 H30 0.50301383 0.48962809 0.87823773 T T T # 148 Si 0.53835778 0.65121909 0.86625730 T T T # 149 O1 0.33035623 0.48713169 0.88605397 T T T # 150 O2 0.50367958 0.70161915 0.82394698 T T T # 151 C1 0.22334588 0.56923717 0.91023720 T T T # 152 C2 0.58663672 0.36578876 0.84318433 T T T # 153 C3 0.56453946 0.45773900 0.93824315 T T T # 154 C4