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 0.07538749 0.07095150 0.28176314 F F F # 1 Ti1 0.24270976 0.23856128 0.51207668 T T T # 2 Ti2 0.07542331 0.07091101 0.43571869 T T T # 3 Ti3 0.24205416 0.23761817 0.35825198 F F F # 4 Ti4 0.07638664 0.07102179 0.59571528 T T T # 5 Ti5 0.24205416 0.23761817 0.20527431 F F F # 6 Ti6 0.07538749 0.40428484 0.28176314 F F F # 7 Ti7 0.24195877 0.56951013 0.51226752 T T T # 8 Ti8 0.07550201 0.40429315 0.43553505 T T T # 9 Ti9 0.24205416 0.57095150 0.35825198 F F F # 10 Ti10 0.07599132 0.40406665 0.59614109 T T T # 11 Ti11 0.24205416 0.57095150 0.20527431 F F F # 12 Ti12 0.07538749 0.73761817 0.28176314 F F F # 13 Ti13 0.24198766 0.90314271 0.51192666 T T T # 14 Ti14 0.07556683 0.73741972 0.43539847 T T T # 15 Ti15 0.24205416 0.90428484 0.35825198 F F F # 16 Ti16 0.07564064 0.73846432 0.59686750 T T T # 17 Ti17 0.24205416 0.90428484 0.20527431 F F F # 18 Ti18 0.40872083 0.07095150 0.28176314 F F F # 19 Ti19 0.57419353 0.23678626 0.51176413 T T T # 20 Ti20 0.40835328 0.07104831 0.43570860 T T T # 21 Ti21 0.57538749 0.23761817 0.35825198 F F F # 22 Ti22 0.41082982 0.07134450 0.59379125 T T T # 23 Ti23 0.57538749 0.23761817 0.20527431 F F F # 24 Ti24 0.40872083 0.40428484 0.28176314 F F F # 25 Ti25 0.57453918 0.57003393 0.51218230 T T T # 26 Ti26 0.40847044 0.40431949 0.43518652 T T T # 27 Ti27 0.57538749 0.57095150 0.35825198 F F F # 28 Ti28 0.41130794 0.39430492 0.60266025 T T T # 29 Ti29 0.57538749 0.57095150 0.20527431 F F F # 30 Ti30 0.40872083 0.73761817 0.28176314 F F F # 31 Ti31 0.57711873 0.90422476 0.51175199 T T T # 32 Ti32 0.40928080 0.73733193 0.43577238 T T T # 33 Ti33 0.57538749 0.90428484 0.35825198 F F F # 34 Ti34 0.40884568 0.73566364 0.59462730 T T T # 35 Ti35 0.57538749 0.90428484 0.20527431 F F F # 36 Ti36 0.74205416 0.07095150 0.28176314 F F F # 37 Ti37 0.90912979 0.23764400 0.51203010 T T T # 38 Ti38 0.74282513 0.07051825 0.43550861 T T T # 39 Ti39 0.90872083 0.23761817 0.35825198 F F F # 40 Ti40 0.74212200 0.06864342 0.59527960 T T T # 41 Ti41 0.90872083 0.23761817 0.20527431 F F F # 42 Ti42 0.74205416 0.40428484 0.28176314 F F F # 43 Ti43 0.90930889 0.57221618 0.51198980 T T T # 44 Ti44 0.74147518 0.40403712 0.43591594 T T T # 45 Ti45 0.90872083 0.57095150 0.35825198 F F F # 46 Ti46 0.74043708 0.40429632 0.59348032 T T T # 47 Ti47 0.90872083 0.57095150 0.20527431 F F F # 48 Ti48 0.74205416 0.73761817 0.28176314 F F F # 49 Ti49 0.90928728 0.90374011 0.51180623 T T T # 50 Ti50 0.74225454 0.73742708 0.43542977 T T T # 51 Ti51 0.90872083 0.90428484 0.35825198 F F F # 52 Ti52 0.74468095 0.73713439 0.59622934 T T T # 53 Ti53 0.90872083 0.90428484 0.20527431 F F F # 54 Ti54 0.07538749 0.07095150 0.20527431 F F F # 55 N1 0.24247105 0.23914776 0.58732911 T T T # 56 N2 0.07538749 0.07095150 0.35825198 F F F # 57 N3 0.24194392 0.23757447 0.43462366 T T T # 58 N4 0.07586456 0.07085650 0.51277837 T T T # 59 N5 0.24205416 0.23761817 0.28176314 F F F # 60 N6 0.07538749 0.40428484 0.20527431 F F F # 61 N7 0.24092343 0.57158184 0.58701583 T T T # 62 N8 0.07538749 0.40428484 0.35825198 F F F # 63 N9 0.24206862 0.57087413 0.43462947 T T T # 64 N10 0.07530031 0.40421286 0.51263072 T T T # 65 N11 0.24205416 0.57095150 0.28176314 F F F # 66 N12 0.07538749 0.73761817 0.20527431 F F F # 67 N13 0.24312897 0.90357820 0.58778345 T T T # 68 N14 0.07538749 0.73761817 0.35825198 F F F # 69 N15 0.24214336 0.90405255 0.43461462 T T T # 70 N16 0.07570751 0.73730682 0.51251792 T T T # 71 N17 0.24205416 0.90428484 0.28176314 F F F # 72 N18 0.40872083 0.07095150 0.20527431 F F F # 73 N19 0.57457604 0.23470503 0.58636681 T T T # 74 N20 0.40872083 0.07095150 0.35825198 F F F # 75 N21 0.57539400 0.23741484 0.43449648 T T T # 76 N22 0.40867554 0.07018163 0.51252346 T T T # 77 N23 0.57538749 0.23761817 0.28176314 F F F # 78 N24 0.40872083 0.40428484 0.20527431 F F F # 79 N25 0.57527418 0.57049747 0.58769819 T T T # 80 N26 0.40872083 0.40428484 0.35825198 F F F # 81 N27 0.57545082 0.57078537 0.43460365 T T T # 82 N28 0.40867894 0.40399801 0.51207701 T T T # 83 N29 0.57538749 0.57095150 0.28176314 F F F # 84 N30 0.40872083 0.73761817 0.20527431 F F F # 85 N31 0.57772899 0.90478791 0.58695777 T T T # 86 N32 0.40872083 0.73761817 0.35825198 F F F # 87 N33 0.57558669 0.90411539 0.43453311 T T T # 88 N34 0.40895839 0.73731840 0.51262457 T T T # 89 N35 0.57538749 0.90428484 0.28176314 F F F # 90 N36 0.74205416 0.07095150 0.20527431 F F F # 91 N37 0.90857333 0.23773545 0.58792465 T T T # 92 N38 0.74205416 0.07095150 0.35825198 F F F # 93 N39 0.90881217 0.23746651 0.43462440 T T T # 94 N40 0.74263246 0.07074535 0.51254851 T T T # 95 N41 0.90872083 0.23761817 0.28176314 F F F # 96 N42 0.74205416 0.40428484 0.20527431 F F F # 97 N43 0.90808499 0.57127438 0.58665844 T T T # 98 N44 0.74205416 0.40428484 0.35825198 F F F # 99 N45 0.90882466 0.57079094 0.43457438 T T T # 100 N46 0.74206443 0.40403922 0.51257843 T T T # 101 N47 0.90872083 0.57095150 0.28176314 F F F # 102 N48 0.74205416 0.73761817 0.20527431 F F F # 103 N49 0.91001820 0.90294224 0.58703944 T T T # 104 N50 0.74205416 0.73761817 0.35825198 F F F # 105 N51 0.90899230 0.90404681 0.43457754 T T T # 106 N52 0.74232668 0.73725099 0.51256599 T T T # 107 N53 0.90872083 0.90428484 0.28176314 F F F # 108 N54 0.07847484 0.07347458 0.66516203 T T T # 109 N55 0.05846770 0.40400196 0.66566066 T T T # 110 N56 0.08737818 0.74115931 0.66612270 T T T # 111 N57 0.41187426 0.08922204 0.66395319 T T T # 112 N58 0.39195041 0.42020398 0.67084867 T T T # 113 N59 0.41677430 0.74548135 0.66480494 T T T # 114 N60 0.74526177 0.06238425 0.66530324 T T T # 115 N61 0.71825244 0.39289742 0.66380874 T T T # 116 N62 0.74879851 0.72099481 0.66539548 T T T # 117 N63 0.07707884 0.17147528 0.68405067 T T T # 118 H1 0.08542420 0.97687053 0.68468840 T T T # 119 H2 0.95628359 0.40669832 0.67997960 T T T # 120 H3 0.12366227 0.46614885 0.68383667 T T T # 121 H4 0.19041159 0.72888084 0.68162398 T T T # 122 H5 0.00403683 0.71434377 0.68667848 T T T # 123 H6 0.30942449 0.08923343 0.67974831 T T T # 124 H7 0.49128004 0.13387975 0.68336377 T T T # 125 H8 0.33697568 0.34980789 0.68720075 T T T # 126 H9 0.37080434 0.52873181 0.71119718 T T T # 127 H10 0.40280481 0.85081919 0.67815910 T T T # 128 H11 0.50152905 0.70574987 0.67772944 T T T # 129 H12 0.67612788 0.00363736 0.68481457 T T T # 130 H13 0.84956463 0.06340665 0.67997534 T T T # 131 H14 0.74061250 0.28769768 0.67655753 T T T # 132 H15 0.63156234 0.43059714 0.67741555 T T T # 133 H16 0.75382009 0.79340668 0.68629869 T T T # 134 H17 0.77426409 0.62675862 0.68224096 T T T # 135 H18 0.49618058 0.92999461 0.82540279 T T T # 136 H19 0.35860472 0.66697613 0.80644522 T T T # 137 H20 0.68622203 0.63719403 0.80225489 T T T # 138 H21 0.25532974 0.60238490 0.93618966 T T T # 139 H22 0.13215446 0.52599714 0.92143734 T T T # 140 H23 0.18783227 0.64055056 0.89627262 T T T # 141 H24 0.68577841 0.38163442 0.84500826 T T T # 142 H25 0.55577004 0.41608174 0.80346791 T T T # 143 H26 0.57101600 0.28160081 0.84448301 T T T # 144 H27 0.65141077 0.45941815 0.93256566 T T T # 145 H28 0.55895298 0.32923530 0.93068111 T T T # 146 H29 0.48103149 0.48056979 0.94124420 T T T # 147 H30 0.49256989 0.48095457 0.86679291 T T T # 148 Si 0.51131020 0.63526255 0.85906275 T T T # 149 O1 0.33141706 0.49658402 0.88616040 T T T # 150 O2 0.46509498 0.67291508 0.82101367 T T T # 151 C1 0.22300459 0.56707317 0.91066496 T T T # 152 C2 0.58514474 0.38134636 0.83660719 T T T # 153 C3 0.55178474 0.43307178 0.92264402 T T T # 154 C4