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 0.07700816 0.07148152 0.28242832 F F F # 1 Ti1 0.24456101 0.23937272 0.51287321 T T T # 2 Ti2 0.07696513 0.07147588 0.43635449 T T T # 3 Ti3 0.24367483 0.23814819 0.35891716 F F F # 4 Ti4 0.07823727 0.07168010 0.59659963 T T T # 5 Ti5 0.24367483 0.23814819 0.20593949 F F F # 6 Ti6 0.07700816 0.40481486 0.28242832 F F F # 7 Ti7 0.24379563 0.56985764 0.51309713 T T T # 8 Ti8 0.07722043 0.40480170 0.43629027 T T T # 9 Ti9 0.24367483 0.57148152 0.35891716 F F F # 10 Ti10 0.07797662 0.40478901 0.59642475 T T T # 11 Ti11 0.24367483 0.57148152 0.20593949 F F F # 12 Ti12 0.07700816 0.73814819 0.28242832 F F F # 13 Ti13 0.24330644 0.90363191 0.51257957 T T T # 14 Ti14 0.07715551 0.73800030 0.43609004 T T T # 15 Ti15 0.24367483 0.90481486 0.35891716 F F F # 16 Ti16 0.07686612 0.73933455 0.59740755 T T T # 17 Ti17 0.24367483 0.90481486 0.20593949 F F F # 18 Ti18 0.41034150 0.07148152 0.28242832 F F F # 19 Ti19 0.57565713 0.23760552 0.51242839 T T T # 20 Ti20 0.40995286 0.07165652 0.43646956 T T T # 21 Ti21 0.57700816 0.23814819 0.35891716 F F F # 22 Ti22 0.41231809 0.07121181 0.59373225 T T T # 23 Ti23 0.57700816 0.23814819 0.20593949 F F F # 24 Ti24 0.41034150 0.40481486 0.28242832 F F F # 25 Ti25 0.57563264 0.57028070 0.51291499 T T T # 26 Ti26 0.40998424 0.40491132 0.43572292 T T T # 27 Ti27 0.57700816 0.57148152 0.35891716 F F F # 28 Ti28 0.41530680 0.38998955 0.60658479 T T T # 29 Ti29 0.57700816 0.57148152 0.20593949 F F F # 30 Ti30 0.41034150 0.73814819 0.28242832 F F F # 31 Ti31 0.57878174 0.90441272 0.51242716 T T T # 32 Ti32 0.41082332 0.73766172 0.43643101 T T T # 33 Ti33 0.57700816 0.90481486 0.35891716 F F F # 34 Ti34 0.41022263 0.73531823 0.59534425 T T T # 35 Ti35 0.57700816 0.90481486 0.20593949 F F F # 36 Ti36 0.74367483 0.07148152 0.28242832 F F F # 37 Ti37 0.91087274 0.23790967 0.51272489 T T T # 38 Ti38 0.74456150 0.07093105 0.43617285 T T T # 39 Ti39 0.91034150 0.23814819 0.35891716 F F F # 40 Ti40 0.74423297 0.06932769 0.59584236 T T T # 41 Ti41 0.91034150 0.23814819 0.20593949 F F F # 42 Ti42 0.74367483 0.40481486 0.28242832 F F F # 43 Ti43 0.91072702 0.57302463 0.51267808 T T T # 44 Ti44 0.74300671 0.40459467 0.43664216 T T T # 45 Ti45 0.91034150 0.57148152 0.35891716 F F F # 46 Ti46 0.74122320 0.40509440 0.59362017 T T T # 47 Ti47 0.91034150 0.57148152 0.20593949 F F F # 48 Ti48 0.74367483 0.73814819 0.28242832 F F F # 49 Ti49 0.91098475 0.90435262 0.51245431 T T T # 50 Ti50 0.74380337 0.73800530 0.43608760 T T T # 51 Ti51 0.91034150 0.90481486 0.35891716 F F F # 52 Ti52 0.74602751 0.73764706 0.59688573 T T T # 53 Ti53 0.91034150 0.90481486 0.20593949 F F F # 54 Ti54 0.07700816 0.07148152 0.20593949 F F F # 55 N1 0.24439883 0.23983713 0.58819336 T T T # 56 N2 0.07700816 0.07148152 0.35891716 F F F # 57 N3 0.24353973 0.23811132 0.43531582 T T T # 58 N4 0.07756651 0.07144460 0.51346719 T T T # 59 N5 0.24367483 0.23814819 0.28242832 F F F # 60 N6 0.07700816 0.40481486 0.20593949 F F F # 61 N7 0.24187990 0.57253538 0.58786060 T T T # 62 N8 0.07700816 0.40481486 0.35891716 F F F # 63 N9 0.24361644 0.57141060 0.43533334 T T T # 64 N10 0.07685220 0.40478639 0.51337558 T T T # 65 N11 0.24367483 0.57148152 0.28242832 F F F # 66 N12 0.07700816 0.73814819 0.20593949 F F F # 67 N13 0.24461061 0.90430943 0.58838673 T T T # 68 N14 0.07700816 0.73814819 0.35891716 F F F # 69 N15 0.24372722 0.90457417 0.43528378 T T T # 70 N16 0.07724859 0.73782515 0.51319654 T T T # 71 N17 0.24367483 0.90481486 0.28242832 F F F # 72 N18 0.41034150 0.07148152 0.20593949 F F F # 73 N19 0.57663828 0.23483445 0.58680210 T T T # 74 N20 0.41034150 0.07148152 0.35891716 F F F # 75 N21 0.57700280 0.23792415 0.43514521 T T T # 76 N22 0.41029382 0.07055295 0.51314636 T T T # 77 N23 0.57700816 0.23814819 0.28242832 F F F # 78 N24 0.41034150 0.40481486 0.20593949 F F F # 79 N25 0.57672164 0.57105793 0.58825933 T T T # 80 N26 0.41034150 0.40481486 0.35891716 F F F # 81 N27 0.57702286 0.57132207 0.43527106 T T T # 82 N28 0.41022111 0.40450433 0.51246745 T T T # 83 N29 0.57700816 0.57148152 0.28242832 F F F # 84 N30 0.41034150 0.73814819 0.20593949 F F F # 85 N31 0.57920032 0.90497763 0.58771633 T T T # 86 N32 0.41034150 0.73814819 0.35891716 F F F # 87 N33 0.57718271 0.90461832 0.43519739 T T T # 88 N34 0.41042863 0.73782135 0.51333748 T T T # 89 N35 0.57700816 0.90481486 0.28242832 F F F # 90 N36 0.74367483 0.07148152 0.20593949 F F F # 91 N37 0.91022914 0.23801249 0.58861236 T T T # 92 N38 0.74367483 0.07148152 0.35891716 F F F # 93 N39 0.91042902 0.23800010 0.43529743 T T T # 94 N40 0.74421382 0.07122017 0.51317283 T T T # 95 N41 0.91034150 0.23814819 0.28242832 F F F # 96 N42 0.74367483 0.40481486 0.20593949 F F F # 97 N43 0.90916616 0.57203123 0.58731960 T T T # 98 N44 0.74367483 0.40481486 0.35891716 F F F # 99 N45 0.91043127 0.57133706 0.43524464 T T T # 100 N46 0.74367729 0.40457971 0.51326813 T T T # 101 N47 0.91034150 0.57148152 0.28242832 F F F # 102 N48 0.74367483 0.73814819 0.20593949 F F F # 103 N49 0.91168463 0.90358880 0.58772558 T T T # 104 N50 0.74367483 0.73814819 0.35891716 F F F # 105 N51 0.91060255 0.90456281 0.43524031 T T T # 106 N52 0.74386991 0.73774496 0.51319706 T T T # 107 N53 0.91034150 0.90481486 0.28242832 F F F # 108 N54 0.08120889 0.07520819 0.66607642 T T T # 109 N55 0.05900741 0.40558010 0.66610938 T T T # 110 N56 0.08689208 0.74210999 0.66673588 T T T # 111 N57 0.41548669 0.09446149 0.66398101 T T T # 112 N58 0.38985512 0.42038033 0.67392344 T T T # 113 N59 0.41682752 0.74594772 0.66538898 T T T # 114 N60 0.74734200 0.06336287 0.66595343 T T T # 115 N61 0.71280285 0.39202564 0.66392782 T T T # 116 N62 0.74920254 0.72143608 0.66581222 T T T # 117 N63 0.08160378 0.17325653 0.68487717 T T T # 118 H1 0.08899033 0.97922351 0.68582567 T T T # 119 H2 0.95783608 0.40209386 0.68023675 T T T # 120 H3 0.11616173 0.47356822 0.68345028 T T T # 121 H4 0.18948873 0.73110283 0.68251581 T T T # 122 H5 0.00346111 0.72391177 0.68726102 T T T # 123 H6 0.31474311 0.09254715 0.68058662 T T T # 124 H7 0.49751441 0.13149709 0.68305860 T T T # 125 H8 0.32719570 0.35678544 0.68791059 T T T # 126 H9 0.36455095 0.53171642 0.72722505 T T T # 127 H10 0.40483518 0.84986291 0.67956490 T T T # 128 H11 0.49056507 0.69948648 0.67942139 T T T # 129 H12 0.68377791 0.99902720 0.68469938 T T T # 130 H13 0.85162545 0.06741558 0.68039142 T T T # 131 H14 0.73616152 0.28804385 0.67721294 T T T # 132 H15 0.63614274 0.43609481 0.67870802 T T T # 133 H16 0.74104158 0.78749549 0.68644865 T T T # 134 H17 0.77952629 0.63201605 0.68351365 T T T # 135 H18 0.45527131 0.97185407 0.82427256 T T T # 136 H19 0.32665531 0.63681777 0.80132771 T T T # 137 H20 0.72691716 0.62023516 0.80400668 T T T # 138 H21 0.24735659 0.58625584 0.93548324 T T T # 139 H22 0.13085551 0.53905619 0.92001006 T T T # 140 H23 0.19381651 0.63867234 0.90240570 T T T # 141 H24 0.67347210 0.39848767 0.84240924 T T T # 142 H25 0.55700156 0.44087053 0.79924022 T T T # 143 H26 0.58280571 0.30211242 0.83618844 T T T # 144 H27 0.62949865 0.43232117 0.92041343 T T T # 145 H28 0.55625521 0.30983535 0.91244666 T T T # 146 H29 0.46444011 0.44262914 0.92300858 T T T # 147 H30 0.48130105 0.47213819 0.85535776 T T T # 148 Si 0.48476804 0.61986251 0.85208250 T T T # 149 O1 0.33256115 0.50615611 0.88628803 T T T # 150 O2 0.42564251 0.64400623 0.81786861 T T T # 151 C1 0.22270948 0.56293685 0.91039386 T T T # 152 C2 0.58449309 0.39675416 0.82982147 T T T # 153 C3 0.53912009 0.40838803 0.90704640 T T T # 154 C4