* Si31C26O39H82, nVE 200fs, 2fs (test-1)
1.0
11.63000000 0.00000000 0.00000000
0.00000000 11.63000000 0.00000000
0.00000000 0.00000000 11.63000000
Si C O H
31 26 39 82
Direct
0.16917212 0.18576768 0.01251393 # 1 Si1
0.42689565 0.06874031 0.39928567 # 2 Si2
0.12681480 0.43302890 0.15458500 # 3 Si3
0.37634431 0.35112167 0.26899494 # 4 Si4
0.16046627 0.14404857 0.50696922 # 5 Si5
0.39292109 0.10583517 0.85625306 # 6 Si6
0.09902365 0.43297025 0.60809772 # 7 Si7
0.34932519 0.36377902 0.72499459 # 8 Si8
0.17605859 0.66742814 0.00740732 # 9 Si9
0.39769969 0.60013102 0.38166282 # 10 Si10
0.08568996 0.92340883 0.12480893 # 11 Si11
0.29917786 0.82744408 0.22416681 # 12 Si12
0.42433632 0.59440443 0.86342793 # 13 Si14
0.06643188 0.90709353 0.63129351 # 14 Si15
0.33169727 0.84569952 0.74924021 # 15 Si16
0.61807319 0.18689626 0.97103757 # 16 Si17
0.92090034 0.06752663 0.39088217 # 17 Si18
0.58322463 0.44284394 0.09300611 # 18 Si19
0.85039556 0.37377254 0.27267513 # 19 Si20
0.68544860 0.09836910 0.54082514 # 20 Si21
0.89415352 0.06160971 0.88922807 # 21 Si22
0.61136875 0.39947976 0.60459569 # 22 Si23
0.83566286 0.32571596 0.76644047 # 23 Si24
0.65057570 0.68804617 0.98237794 # 24 Si25
0.92371461 0.63549991 0.35114716 # 25 Si26
0.54482199 0.92514584 0.08773459 # 26 Si27
0.82936108 0.85547130 0.21793592 # 27 Si28
0.66686551 0.66545425 0.48126879 # 28 Si29
0.91140776 0.56391577 0.90261049 # 29 Si30
0.58511907 0.88777630 0.67224737 # 30 Si31
0.81096927 0.80105320 0.79641515 # 31 Si32
0.13948252 0.08699065 0.13856992 # 32 C10
0.42196023 0.19154733 0.28818366 # 33 C9
0.43660288 0.39036302 0.13298519 # 34 C8
0.20312799 0.43954842 0.73448547 # 35 C7
0.33779824 0.17355110 0.99120000 # 36 C15
0.06275285 0.11987627 0.90005372 # 37 C3
0.33307363 0.66499130 0.25379554 # 38 C1
0.14343175 0.84011015 0.98864660 # 39 C17
0.36350004 0.94152003 0.32000040 # 40 C4
0.12618360 0.83671030 0.25315311 # 41 C5
0.16362062 0.70052592 0.49528809 # 42 C18
0.07848554 0.60331433 0.56014942 # 43 C20
0.87678447 0.21470012 0.32618820 # 44 C6
0.98399772 0.40410002 0.20439665 # 45 C11
0.71057945 0.40201809 0.18743347 # 46 C12
0.85938630 0.09110935 0.53598984 # 47 C16
0.84670491 0.13791818 0.74734181 # 48 C22
0.64462792 0.25047197 0.56394131 # 49 C13
0.87675144 0.39050305 0.91454118 # 50 C19
0.96112196 0.38294545 0.67908532 # 51 C14
0.76141675 0.12748668 0.94102258 # 52 C23
0.65030309 0.86748851 0.20611314 # 53 C21
0.82083734 0.72353288 0.43574481 # 54 C2
0.63147778 0.77130437 0.58295055 # 55 C24
0.93022274 0.85907138 0.70614991 # 56 C25
0.81973555 0.64791871 0.00841926 # 57 C26
0.13972999 0.35398851 0.01429173 # 58 O3
0.44704329 0.44337547 0.37551665 # 59 O4
0.21510774 0.36676883 0.27794239 # 60 O6
0.32915973 0.10177724 0.53462681 # 61 O7
0.09301432 0.06584976 0.38379643 # 62 O1
0.06750330 0.08064678 0.62217879 # 63 O9
0.32371751 0.18658928 0.72570545 # 64 O10
0.14582855 0.32077330 0.48182538 # 65 O11
0.41670838 0.42263452 0.85825529 # 66 O12
0.44180065 0.42155790 0.59629403 # 67 O13
0.13501463 0.60365871 0.15003060 # 68 O17
0.37273578 0.86633663 0.08012392 # 69 O21
0.27357926 0.60620918 0.50306215 # 70 O23
0.10784745 0.65104093 0.37257191 # 71 O24
0.35357788 0.67365320 0.73966132 # 72 O26
0.07005125 0.80474667 0.49337891 # 73 O27
0.38428863 0.92980466 0.87756594 # 74 O2
0.41849084 0.91037540 0.63955482 # 75 O29
0.16872264 0.86741070 0.75355103 # 76 O30
0.34992071 0.64672385 0.00276802 # 77 O31
0.08714201 0.58649124 0.88963535 # 78 O32
0.54626303 0.10296354 0.09739782 # 79 O33
0.61473947 0.36325053 0.95805549 # 80 O35
0.86275374 0.47981962 0.39196674 # 81 O36
0.59476549 0.02567270 0.42246009 # 82 O40
0.65903670 0.02784603 0.67289829 # 83 O41
0.67751072 0.40063768 0.74897659 # 84 O46
0.54590877 0.13931490 0.83978057 # 85 O48
0.56851846 0.61362603 0.09409247 # 86 O49
0.88026684 0.69223183 0.20568276 # 87 O50
0.62161053 0.85853329 0.96290791 # 88 O51
0.85858256 0.91356940 0.36208265 # 89 O52
0.91798727 0.94096188 0.11017454 # 90 O5
0.54048988 0.69437312 0.38040783 # 91 O56
0.70025573 0.49992875 0.50943536 # 92 O8
0.84169948 0.63163305 0.77728978 # 93 O58
0.86902167 0.88221755 0.92067988 # 94 O14
0.63736496 0.83468417 0.80292507 # 95 O62
0.58982169 0.62547109 0.85148744 # 96 O64
0.42605878 0.95826871 0.25178371 # 97 H1
0.14139707 0.91675943 0.29758863 # 98 H3
0.96658081 0.22478667 0.29727523 # 99 H6
0.99253394 0.47663222 0.26443067 # 100 H10
0.76569100 0.40128495 0.10931819 # 101 H15
0.61019504 0.22111306 0.64618258 # 102 H21
0.00286069 0.29989825 0.69716513 # 103 H28
0.76547977 0.08185666 0.02631348 # 104 H36
0.54121218 0.76258159 0.55638902 # 105 H45
0.96966988 0.89041931 0.78561500 # 106 H55
0.29677497 0.99935760 0.28832139 # 107 H11
0.13892982 0.78614614 0.33199387 # 108 H23
0.78428877 0.20189539 0.34544938 # 109 H37
0.02337812 0.33941830 0.26038008 # 110 H51
0.72016052 0.49502806 0.20536892 # 111 H66
0.73006822 0.26774752 0.59720389 # 112 H82
0.92941859 0.34845712 0.59632444 # 113 H99
0.76173173 0.18078570 0.86209759 # 114 H117
0.61690003 0.70522559 0.65053349 # 115 H136
0.96678519 0.77247042 0.70889130 # 116 H156
0.30793983 0.91885046 0.39264376 # 117 H22
0.03510242 0.83499650 0.27797721 # 118 H44
0.85548109 0.17623345 0.24281437 # 119 H67
0.96839046 0.33754751 0.13969804 # 120 H91
0.65852827 0.39311097 0.26701747 # 121 H116
0.55893745 0.24225688 0.52521756 # 122 H142
0.99251470 0.42667111 0.75655193 # 123 H169
0.80685988 0.19709880 0.98665016 # 124 H197
0.65599871 0.83536542 0.51686856 # 125 H226
0.88810338 0.83749812 0.62461352 # 126 H256
0.42408776 0.88051986 0.35913137 # 127 H31
0.11707311 0.75938860 0.19963859 # 128 H63
0.88893674 0.24990887 0.41247777 # 129 H96
0.94642802 0.46298822 0.14032502 # 130 H130
0.69180917 0.30949988 0.17451039 # 131 H165
0.67475875 0.27130397 0.47774467 # 132 H201
0.91155576 0.46070707 0.65660402 # 133 H238
0.71683189 0.05298605 0.90455824 # 134 H276
0.71919059 0.77542882 0.61827921 # 135 H315
0.88749379 0.94194207 0.69596385 # 136 H355
0.12079940 0.98156326 0.38645136 # 137 H41
0.46708658 0.90039643 0.89775592 # 138 H83
0.89741084 0.02810284 0.11901413 # 139 H126
0.78453401 0.49687790 0.54268382 # 140 H170
0.94771326 0.84515605 0.94532549 # 141 H215
0.11994615 0.10372435 0.30644351 # 142 H46
0.33121514 0.91296574 0.94698463 # 143 H93
0.89689489 0.91657257 0.03137792 # 144 H141
0.70318465 0.46099286 0.42818831 # 145 H190
0.80869401 0.87272674 0.98854842 # 146 H240
0.05274945 0.09999128 0.10530053 # 147 H52
0.32975717 0.18072554 0.30180198 # 148 H104
0.43459889 0.47493097 0.17309240 # 149 H157
0.15782862 0.40447552 0.80948595 # 150 H211
0.37181128 0.12423882 0.06304733 # 151 H266
0.01724377 0.19893724 0.92009115 # 152 H322
0.26320664 0.67897773 0.31551027 # 153 H379
0.22148926 0.88123595 0.96063839 # 154 H437
0.22285066 0.75440105 0.44682368 # 155 H496
0.14199073 0.61407904 0.62849668 # 156 H556
0.88641178 0.02181481 0.59204415 # 157 H617
0.76258107 0.10570742 0.72324228 # 158 H679
0.80512393 0.37848824 0.97361875 # 159 H742
0.66557867 0.80400916 0.13951981 # 160 H806
0.84598003 0.65991912 0.49953326 # 161 H871
0.82793008 0.70956121 0.93893951 # 162 H937
0.21806348 0.04789312 0.10567221 # 163 H68
0.48174384 0.22983795 0.34895277 # 164 H137
0.48756411 0.31382944 0.15147984 # 165 H206
0.21957962 0.53039449 0.75176898 # 166 H277
0.37364397 0.25985600 0.99595740 # 167 H348
0.07157319 0.04432099 0.95561122 # 168 H420
0.41962095 0.69875939 0.24691822 # 169 H493
0.07999536 0.84994203 0.92016244 # 170 H567
0.18886173 0.73462568 0.57922251 # 171 H642
0.08616730 0.56383020 0.47646789 # 172 H718
0.89334691 0.17257733 0.56910033 # 173 H795
0.90816862 0.11708333 0.68045991 # 174 H873
0.95176194 0.34663759 0.94758311 # 175 H952
0.67135663 0.95900623 0.20916433 # 176 H1032
0.77835459 0.72306337 0.35220181 # 177 H1113
0.78174761 0.56232632 0.01803055 # 178 H1195