LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs, 298K-->673K
1.0
12.69000000 0.00000000 0.00000000
0.00000000 12.69000000 0.00000000
0.00000000 0.00000000 12.69000000
Si C O H
31 20 45 64
Direct
0.10098760 0.14667063 0.89787625 # 1 Si1
0.36718112 0.01220875 0.43812850 # 2 Si2
0.12212140 0.40568552 0.01890180 # 3 Si3
0.30450850 0.48708877 0.16208289 # 4 Si4
0.13503344 0.07723053 0.51691067 # 5 Si5
0.45414981 0.09966736 0.82734605 # 6 Si6
0.09647112 0.30924457 0.64113336 # 7 Si7
0.34359674 0.32318647 0.76687762 # 8 Si8
0.16278366 0.66212804 0.91562369 # 9 Si9
0.48513568 0.57257022 0.30318278 # 10 Si10
0.09117411 0.91359958 0.06201432 # 11 Si11
0.33340223 0.88557469 0.21025434 # 12 Si12
0.32785202 0.59033989 0.87768367 # 13 Si14
0.17891749 0.88316273 0.65432876 # 14 Si15
0.36876755 0.84702281 0.79718836 # 15 Si16
0.69087229 0.12392612 0.93378751 # 16 Si17
0.02939707 0.97510353 0.31765603 # 17 Si18
0.85714806 0.29085671 0.93525205 # 18 Si19
0.91682333 0.42216916 0.14732292 # 19 Si20
0.60876323 0.10213181 0.48575042 # 20 Si21
0.87053912 0.07021887 0.77636535 # 21 Si22
0.57592642 0.36076832 0.62794366 # 22 Si23
0.83059334 0.30837450 0.75934728 # 23 Si24
0.85062655 0.51753356 0.87702817 # 24 Si25
0.83262829 0.63456897 0.21732125 # 25 Si26
0.58360429 0.95865885 0.09243169 # 26 Si27
0.84827007 0.87375194 0.19396935 # 27 Si28
0.61973478 0.60430060 0.50526351 # 28 Si29
0.95484034 0.72087807 0.84140957 # 29 Si30
0.56153007 0.86003527 0.62604795 # 30 Si31
0.77191304 0.84035972 0.76922857 # 31 Si32
0.06744491 0.07726373 0.03580596 # 32 C10
0.19662910 0.25054254 0.74894618 # 33 C7
0.02696035 0.07364284 0.77619242 # 34 C3
0.18374463 0.82940685 0.95456821 # 35 C17
0.36052185 0.87473381 0.36294733 # 36 C4
0.80813160 0.37768144 0.04949077 # 37 C11
0.63167914 0.26163997 0.51928590 # 38 C12
0.96126938 0.38946912 0.70052084 # 39 C14
0.57611877 0.76566180 0.49384956 # 40 C6
0.17603416 0.41110341 0.56773562 # 41 C20
0.21315084 0.71122552 0.52911896 # 42 C21
0.37642800 0.99007726 0.58311847 # 43 C22
0.11165045 0.08474072 0.26328907 # 44 C42
0.72711499 0.06213084 0.40687543 # 45 C23
0.75718922 0.59538310 0.56104203 # 46 C43
0.31496556 0.62430061 0.10672142 # 47 C24
0.24562793 0.12380593 0.87605551 # 48 C25
0.38926123 0.60608598 0.41088708 # 49 C26
0.98066931 0.85548590 0.89628971 # 50 C27
0.78557120 0.86954397 0.91410162 # 51 C28
0.07785717 0.31235874 0.89407752 # 52 O3
0.43485066 0.45324407 0.22772870 # 53 O4
0.26764296 0.39169362 0.05196541 # 54 O6
0.24333593 0.09542849 0.41247313 # 55 O7
0.03893220 0.97464954 0.46639480 # 56 O8
0.19370251 0.02970120 0.64379549 # 57 O9
0.40906992 0.24588385 0.88504672 # 58 O10
0.05232749 0.20489291 0.53808760 # 59 O11
0.32730866 0.48737778 0.75744445 # 60 O12
0.44160819 0.28062007 0.65910418 # 61 O13
0.08678822 0.56595616 0.01471632 # 62 O17
0.43389018 0.99432635 0.15384099 # 63 O21
0.17136035 0.91335242 0.19963112 # 64 O22
0.49386385 0.68415461 0.21096803 # 65 O23
0.78994738 0.54479045 0.32334485 # 66 O24
0.42754595 0.71050247 0.84990857 # 67 O26
0.25727638 0.81895571 0.55049678 # 68 O27
0.39628979 0.97206719 0.89466989 # 69 O28
0.41532218 0.87150998 0.65583377 # 70 O29
0.22422001 0.83415975 0.78599291 # 71 O30
0.37409726 0.51921286 0.99468609 # 72 O31
0.08049212 0.66306754 0.79763742 # 73 O32
0.64516850 0.09101952 0.07279374 # 74 O33
0.71302184 0.26647563 0.92659943 # 75 O35
0.93564813 0.56730407 0.13673022 # 76 O36
0.04534744 0.35120279 0.12949263 # 77 O37
0.48754101 0.08776465 0.39230436 # 78 O40
0.61151764 0.01214788 0.61631546 # 79 O41
0.81840429 0.18229365 0.69881966 # 80 O42
0.68497613 0.38364008 0.74785299 # 81 O46
0.82093303 0.06180353 0.91540404 # 82 O47
0.60275893 0.08014530 0.82016154 # 83 O48
0.93716811 0.40788690 0.91239012 # 84 O49
0.88494934 0.75856966 0.27687316 # 85 O50
0.56528402 0.89739028 0.96241317 # 86 O51
0.88948000 0.99275719 0.27044168 # 87 O52
0.93902360 0.85442443 0.06586805 # 88 O53
0.68113530 0.86281008 0.18029158 # 89 O54
0.61925636 0.55063145 0.36554205 # 90 O56
0.52491229 0.50801450 0.58180771 # 91 O57
0.86102995 0.73209815 0.73475722 # 92 O58
0.81690818 0.95615353 0.69343571 # 93 O60
0.62940112 0.79627424 0.74166153 # 94 O62
0.89675013 0.63707891 0.94273999 # 95 O63
0.85630933 0.53763225 0.73380991 # 96 O64
0.15075520 0.41409082 0.48576684 # 97 H1
0.16458333 0.48810850 0.60421211 # 98 H2
0.25956095 0.39006479 0.57120886 # 99 H3
0.49091895 0.75500598 0.25317913 # 100 H4
0.84855045 0.54124531 0.38179555 # 101 H9
0.15910343 0.71510970 0.46239845 # 102 H6
0.27727813 0.65699954 0.51090260 # 103 H7
0.17087099 0.68319885 0.59859611 # 104 H8
0.39036178 0.44057166 0.97400512 # 105 H10
0.93282343 0.56166102 0.71270857 # 106 H20
0.74443026 0.49490651 0.90802006 # 107 H11
0.50483948 0.84106978 0.96694245 # 108 H23
0.35490122 0.06239984 0.62409722 # 109 H13
0.32235574 0.92728523 0.60589509 # 110 H14
0.45680684 0.96840376 0.60366853 # 111 H15
0.06650272 0.12718561 0.20383939 # 112 H31
0.13318346 0.13840090 0.32658161 # 113 H32
0.18272883 0.05219866 0.22762119 # 114 H33
0.22299050 0.48550757 0.23993716 # 115 H19
0.88006012 0.40027202 0.25160646 # 116 H39
0.72451829 0.97794359 0.39109239 # 117 H21
0.72774806 0.10531820 0.33231224 # 118 H22
0.79863366 0.08092424 0.45103966 # 119 H24
0.78145684 0.51307941 0.56504318 # 120 H48
0.81157298 0.63881092 0.51026271 # 121 H49
0.75846303 0.62958371 0.63989885 # 122 H50
0.06853095 0.87678089 0.27842699 # 123 H27
0.74409167 0.65910967 0.15189736 # 124 H55
0.27645123 0.62746208 0.03012441 # 125 H29
0.27691314 0.67963498 0.16035667 # 126 H30
0.39795547 0.64529228 0.09805188 # 127 H34
0.27939068 0.19050713 0.83397697 # 128 H36
0.28489943 0.11491127 0.95186534 # 129 H37
0.25642281 0.05218924 0.82965023 # 130 H38
0.41749495 0.09678292 0.72114220 # 131 H40
0.36939749 0.68953699 0.40659198 # 132 H41
0.31798231 0.55903902 0.40169593 # 133 H42
0.42513339 0.58912139 0.48726386 # 134 H43
0.35652075 0.78642939 0.16199230 # 135 H44
0.92131193 0.87436517 0.95408583 # 136 H45
0.05785347 0.85680275 0.93296020 # 137 H46
0.97802725 0.91302398 0.83272790 # 138 H47
0.07030782 0.85608777 0.64038315 # 139 H52
0.83431100 0.93931114 0.92458268 # 140 H53
0.70794703 0.88363469 0.94794997 # 141 H54
0.82229207 0.80249105 0.95343925 # 142 H56
0.98478179 0.09369805 0.05253254 # 143 H57
0.15745143 0.25233476 0.82471576 # 144 H107
0.05466025 0.99239465 0.77389735 # 145 H158
0.26505433 0.83780075 0.98146070 # 146 H210
0.43498325 0.83370232 0.37449535 # 147 H263
0.74836945 0.33409871 0.09331755 # 148 H317
0.66950781 0.22819665 0.58818025 # 149 H372
0.93265672 0.43967504 0.63698404 # 150 H428
0.50059097 0.76793540 0.45329499 # 151 H485
0.11405564 0.11849114 0.09519171 # 152 H58
0.21089279 0.16800061 0.72863472 # 153 H117
0.05194278 0.11204956 0.70352153 # 154 H177
0.17755897 0.87230036 0.88098125 # 155 H238
0.29770519 0.82761383 0.39823947 # 156 H300
0.77148080 0.44797037 0.01631174 # 157 H363
0.54946036 0.26402331 0.49521706 # 158 H427
0.98887836 0.44104617 0.76335384 # 159 H492
0.63384084 0.80345209 0.44246944 # 160 H558