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 0.08835284 0.07519167 0.28708454 F F F # 1 Ti1 0.25741706 0.24499937 0.51839309 T T T # 2 Ti2 0.08767859 0.07540083 0.44077587 T T T # 3 Ti3 0.25501951 0.24185834 0.36357338 F F F # 4 Ti4 0.09110259 0.07625476 0.60268960 T T T # 5 Ti5 0.25501951 0.24185834 0.21059571 F F F # 6 Ti6 0.08835284 0.40852501 0.28708454 F F F # 7 Ti7 0.25654969 0.57229526 0.51883123 T T T # 8 Ti8 0.08916992 0.40833278 0.44154574 T T T # 9 Ti9 0.25501951 0.57519167 0.36357338 F F F # 10 Ti10 0.09173565 0.40976798 0.59831492 T T T # 11 Ti11 0.25501951 0.57519167 0.21059571 F F F # 12 Ti12 0.08835284 0.74185834 0.28708454 F F F # 13 Ti13 0.25247580 0.90703529 0.51711534 T T T # 14 Ti14 0.08818612 0.74203871 0.44090299 T T T # 15 Ti15 0.25501951 0.90852501 0.36357338 F F F # 16 Ti16 0.08536446 0.74539614 0.60107459 T T T # 17 Ti17 0.25501951 0.90852501 0.21059571 F F F # 18 Ti18 0.42168618 0.07519167 0.28708454 F F F # 19 Ti19 0.58583692 0.24329404 0.51702634 T T T # 20 Ti20 0.42107225 0.07588995 0.44176997 T T T # 21 Ti21 0.58835284 0.24185834 0.36357338 F F F # 22 Ti22 0.42261271 0.07031348 0.59324208 T T T # 23 Ti23 0.58835284 0.24185834 0.21059571 F F F # 24 Ti24 0.42168618 0.40852501 0.28708454 F F F # 25 Ti25 0.58324993 0.57200075 0.51799389 T T T # 26 Ti26 0.42049787 0.40903708 0.43946138 T T T # 27 Ti27 0.58835284 0.57519167 0.36357338 F F F # 28 Ti28 0.44334783 0.35951382 0.63359909 T T T # 29 Ti29 0.58835284 0.57519167 0.21059571 F F F # 30 Ti30 0.42168618 0.74185834 0.28708454 F F F # 31 Ti31 0.59032795 0.90571804 0.51710697 T T T # 32 Ti32 0.42154467 0.73995768 0.44101606 T T T # 33 Ti33 0.58835284 0.90852501 0.36357338 F F F # 34 Ti34 0.41979843 0.73295805 0.60020281 T T T # 35 Ti35 0.58835284 0.90852501 0.21059571 F F F # 36 Ti36 0.75501951 0.07519167 0.28708454 F F F # 37 Ti37 0.92298161 0.23975292 0.51755810 T T T # 38 Ti38 0.75662296 0.07379455 0.44079449 T T T # 39 Ti39 0.92168618 0.24185834 0.36357338 F F F # 40 Ti40 0.75893879 0.07410044 0.59970000 T T T # 41 Ti41 0.92168618 0.24185834 0.21059571 F F F # 42 Ti42 0.75501951 0.40852501 0.28708454 F F F # 43 Ti43 0.92057935 0.57863045 0.51745349 T T T # 44 Ti44 0.75365248 0.40846431 0.44170183 T T T # 45 Ti45 0.92168618 0.57519167 0.36357338 F F F # 46 Ti46 0.74671333 0.41066650 0.59446790 T T T # 47 Ti47 0.92168618 0.57519167 0.21059571 F F F # 48 Ti48 0.75501951 0.74185834 0.28708454 F F F # 49 Ti49 0.92277754 0.90860226 0.51694793 T T T # 50 Ti50 0.75456622 0.74202456 0.44066565 T T T # 51 Ti51 0.92168618 0.90852501 0.36357338 F F F # 52 Ti52 0.75541036 0.74120974 0.60136034 T T T # 53 Ti53 0.92168618 0.90852501 0.21059571 F F F # 54 Ti54 0.08835284 0.07519167 0.21059571 F F F # 55 N1 0.25784157 0.24465903 0.59424674 T T T # 56 N2 0.08835284 0.07519167 0.36357338 F F F # 57 N3 0.25462393 0.24184252 0.44012040 T T T # 58 N4 0.08938888 0.07552600 0.51825933 T T T # 59 N5 0.25501951 0.24185834 0.28708454 F F F # 60 N6 0.08835284 0.40852501 0.21059571 F F F # 61 N7 0.24857572 0.57924567 0.59376117 T T T # 62 N8 0.08835284 0.40852501 0.36357338 F F F # 63 N9 0.25437089 0.57513670 0.44022117 T T T # 64 N10 0.08763749 0.40877424 0.51855990 T T T # 65 N11 0.25501951 0.57519167 0.28708454 F F F # 66 N12 0.08835284 0.74185834 0.21059571 F F F # 67 N13 0.25489902 0.90939094 0.59259498 T T T # 68 N14 0.08835284 0.74185834 0.36357338 F F F # 69 N15 0.25473308 0.90819795 0.43993033 T T T # 70 N16 0.08796098 0.74142656 0.51792288 T T T # 71 N17 0.25501951 0.90852501 0.28708454 F F F # 72 N18 0.42168618 0.07519167 0.21059571 F F F # 73 N19 0.59090387 0.23588095 0.58987401 T T T # 74 N20 0.42168618 0.07519167 0.36357338 F F F # 75 N21 0.58818410 0.24146146 0.43964814 T T T # 76 N22 0.42153999 0.07312784 0.51748328 T T T # 77 N23 0.58835284 0.24185834 0.28708454 F F F # 78 N24 0.42168618 0.40852501 0.21059571 F F F # 79 N25 0.58679029 0.57502888 0.59218503 T T T # 80 N26 0.42168618 0.40852501 0.36357338 F F F # 81 N27 0.58794700 0.57505572 0.43990470 T T T # 82 N28 0.42093686 0.40801943 0.51521773 T T T # 83 N29 0.58835284 0.57519167 0.28708454 F F F # 84 N30 0.42168618 0.74185834 0.21059571 F F F # 85 N31 0.58935356 0.90627502 0.59301073 T T T # 86 N32 0.42168618 0.74185834 0.36357338 F F F # 87 N33 0.58827690 0.90811387 0.43980895 T T T # 88 N34 0.42063463 0.74131570 0.51830586 T T T # 89 N35 0.58835284 0.90852501 0.28708454 F F F # 90 N36 0.75501951 0.07519167 0.21059571 F F F # 91 N37 0.92174177 0.23993353 0.59339742 T T T # 92 N38 0.75501951 0.07519167 0.36357338 F F F # 93 N39 0.92166594 0.24170739 0.43997148 T T T # 94 N40 0.75520759 0.07451984 0.51751895 T T T # 95 N41 0.92168618 0.24185834 0.28708454 F F F # 96 N42 0.75501951 0.40852501 0.21059571 F F F # 97 N43 0.91669516 0.57724606 0.59193322 T T T # 98 N44 0.75501951 0.40852501 0.36357338 F F F # 99 N45 0.92159761 0.57513765 0.43989653 T T T # 100 N46 0.75488583 0.40833999 0.51806833 T T T # 101 N47 0.92168618 0.57519167 0.28708454 F F F # 102 N48 0.75501951 0.74185834 0.21059571 F F F # 103 N49 0.92323333 0.90807191 0.59252245 T T T # 104 N50 0.75501951 0.74185834 0.36357338 F F F # 105 N51 0.92179353 0.90814962 0.43984283 T T T # 106 N52 0.75460014 0.74118238 0.51758760 T T T # 107 N53 0.92168618 0.90852501 0.28708454 F F F # 108 N54 0.10021075 0.08728201 0.67248612 T T T # 109 N55 0.06333578 0.41783758 0.66965349 T T T # 110 N56 0.08258374 0.74857819 0.67130805 T T T # 111 N57 0.44126265 0.13121927 0.66443720 T T T # 112 N58 0.37217476 0.42044659 0.69653484 T T T # 113 N59 0.42093225 0.74616682 0.67042786 T T T # 114 N60 0.76132567 0.06959039 0.67069097 T T T # 115 N61 0.67176711 0.38785155 0.66551138 T T T # 116 N62 0.75020011 0.73137641 0.67115966 T T T # 117 N63 0.11304184 0.18559613 0.69060882 T T T # 118 H1 0.11377689 0.99558356 0.69372098 T T T # 119 H2 0.96910600 0.37018547 0.68196648 T T T # 120 H3 0.06296320 0.52374555 0.68044230 T T T # 121 H4 0.18303968 0.74658800 0.68870177 T T T # 122 H5 0.00040968 0.79051702 0.69106295 T T T # 123 H6 0.35175626 0.11554755 0.68638014 T T T # 124 H7 0.54014153 0.11464668 0.68075609 T T T # 125 H8 0.26214579 0.40748871 0.69225551 T T T # 126 H9 0.32112523 0.55183105 0.83836414 T T T # 127 H10 0.41895177 0.84320070 0.68932695 T T T # 128 H11 0.41064579 0.65893569 0.69031231 T T T # 129 H12 0.73750930 0.96757390 0.68372439 T T T # 130 H13 0.86585405 0.09526118 0.68327006 T T T # 131 H14 0.70532190 0.29042410 0.68175193 T T T # 132 H15 0.67091797 0.47235236 0.68702182 T T T # 133 H16 0.65421009 0.73890980 0.68513352 T T T # 134 H17 0.81591629 0.66916743 0.69231058 T T T # 135 H18 0.17068503 0.26244476 0.81636961 T T T # 136 H19 0.10542286 0.42637909 0.76580282 T T T # 137 H20 0.00891046 0.50232520 0.81606055 T T T # 138 H21 0.17946496 0.46837822 0.91881838 T T T # 139 H22 0.12733008 0.63252822 0.90988824 T T T # 140 H23 0.24587646 0.59515966 0.94862898 T T T # 141 H24 0.58188122 0.51479950 0.82346658 T T T # 142 H25 0.56489427 0.61292820 0.77060555 T T T # 143 H26 0.66458542 0.45149670 0.77851424 T T T # 144 H27 0.47380261 0.24255278 0.83541616 T T T # 145 H28 0.53685863 0.17952195 0.78567599 T T T # 146 H29 0.35495805 0.17724440 0.79473527 T T T # 147 H30 0.41730956 0.41582101 0.77257585 T T T # 148 Si 0.29258446 0.49924836 0.80076205 T T T # 149 O1 0.34207273 0.57315118 0.88709127 T T T # 150 O2 0.15995129 0.44086909 0.79957565 T T T # 151 C1 0.21782236 0.56710953 0.91670495 T T T # 152 C2 0.57149943 0.50824913 0.78717761 T T T # 153 C3 0.44790455 0.23737485 0.79921730 T T T # 154 C4