LKU21-SHH-V2, Si31C26O39H78 , Relax atom position (test-2)
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 78
Direct
0.10889577 0.17941077 0.02423781 # 1 Si1
0.39231267 0.06079455 0.39169791 # 2 Si2
0.09896175 0.42175441 0.13303158 # 3 Si3
0.31015656 0.53185541 0.22270140 # 4 Si4
0.15532822 0.11364837 0.47726249 # 5 Si5
0.37439961 0.14962987 0.91038559 # 6 Si6
0.18658714 0.35272787 0.55756399 # 7 Si7
0.36127877 0.39182036 0.76898082 # 8 Si8
0.08805865 0.65975528 0.02385943 # 9 Si9
0.47835589 0.55634138 0.40863859 # 10 Si10
0.06666474 0.92138627 0.12310120 # 11 Si11
0.33496861 0.92560004 0.17145974 # 12 Si12
0.40032721 0.61763183 0.87592324 # 13 Si14
0.15398781 0.88555032 0.62390217 # 14 Si15
0.37856172 0.95424173 0.72879165 # 15 Si16
0.62570336 0.11478926 0.02992759 # 16 Si17
0.90941622 0.07665198 0.41854731 # 17 Si18
0.64912725 0.35851946 0.17539612 # 18 Si19
0.89487369 0.36218970 0.30195044 # 19 Si20
0.59189442 0.12093653 0.55483729 # 20 Si21
0.88315309 0.09064717 0.87305030 # 21 Si22
0.60627590 0.43729706 0.74411810 # 22 Si23
0.84322813 0.34296231 0.77677932 # 23 Si24
0.61752412 0.60329187 0.04424076 # 24 Si25
0.90164041 0.60153463 0.43299826 # 25 Si26
0.56475163 0.85925391 0.13309867 # 26 Si27
0.90392927 0.84524310 0.29751663 # 27 Si28
0.66158129 0.60608271 0.57072808 # 28 Si29
0.99808072 0.61348103 0.78224844 # 29 Si30
0.62372286 0.87241124 0.63849291 # 30 Si31
0.87770508 0.85066307 0.75840029 # 31 Si32
0.04042720 0.08329410 0.13611927 # 32 C10
0.27264517 0.18704777 0.02646171 # 33 C15
0.04317631 0.12060101 0.89163285 # 34 C3
0.01355893 0.80570611 0.02156339 # 35 C17
0.41859863 0.05076443 0.23654751 # 36 C4
0.21562727 0.93166106 0.06970311 # 37 C23
0.24292273 0.69681281 0.52465704 # 38 C18
0.85106167 0.21028716 0.34886520 # 39 C5
0.05188524 0.37573151 0.27573636 # 40 C25
0.80802483 0.37436184 0.17086939 # 41 C11
0.86205044 0.18422853 0.74175368 # 42 C22
0.96408063 0.45448959 0.79160515 # 43 C19
0.78523563 0.10571595 0.99938280 # 44 C24
0.81935962 0.60484978 0.56633160 # 45 C2
0.60643420 0.75125017 0.53944039 # 46 C6
0.01299172 0.90804402 0.69376922 # 47 C13
0.75925177 0.61467352 0.97436198 # 48 C26
0.82149224 0.34207753 0.93169231 # 49 C27
0.24979052 0.44172623 0.67149208 # 50 C28
0.58562330 0.31488209 0.31311121 # 51 C29
0.56861110 0.15414472 0.70711500 # 52 C30
0.02755656 0.36750835 0.55983364 # 53 C31
0.27981002 0.81143171 0.26642876 # 54 C32
0.80852614 0.81160310 0.18000928 # 55 C33
0.39888425 0.91459663 0.45224448 # 56 C34
0.58748886 0.38986925 0.89281249 # 57 C35
0.07227230 0.31822444 0.04031312 # 58 O3
0.39733328 0.47706192 0.32274855 # 59 O4
0.24118197 0.43704128 0.14250889 # 60 O6
0.26454638 0.11908308 0.38985868 # 61 O7
0.04668921 0.04982799 0.40835430 # 62 O8
0.18040580 0.01154035 0.57159570 # 63 O9
0.35103812 0.25754766 0.81741805 # 64 O10
0.22243143 0.21597445 0.60036773 # 65 O11
0.34980920 0.48511005 0.87672229 # 66 O12
0.48111016 0.39613263 0.69057951 # 67 O13
0.03430208 0.54192379 0.08895856 # 68 O17
0.43198823 0.85738157 0.08889102 # 69 O21
0.51190713 0.66129083 0.31976621 # 70 O23
0.04179753 0.59239890 0.44731103 # 71 O24
0.40958408 0.64816116 0.73895393 # 72 O26
0.15249212 0.78088729 0.52868722 # 73 O27
0.34789856 0.02636608 0.84535845 # 74 O28
0.50586496 0.88279350 0.72586556 # 75 O29
0.26900980 0.86639326 0.70805223 # 76 O30
0.32634348 0.71939843 0.93633910 # 77 O31
0.09380918 0.62712248 0.88587364 # 78 O32
0.61748142 0.97984824 0.07993787 # 79 O33
0.61637892 0.23543340 0.10442094 # 80 O35
0.85848853 0.48364789 0.36978962 # 81 O36
0.48048450 0.14037550 0.46988995 # 82 O40
0.63346836 0.98519703 0.55529219 # 83 O41
0.72688102 0.37593696 0.69862134 # 84 O46
0.51005668 0.13181029 0.94876229 # 85 O48
0.59947942 0.48779760 0.12755595 # 86 O49
0.88443475 0.72998372 0.37657834 # 87 O50
0.60609528 0.72885544 0.10680395 # 88 O51
0.85111573 0.95938977 0.36248479 # 89 O52
0.03612674 0.86614793 0.25317180 # 90 O53
0.59854786 0.51740148 0.47502249 # 91 O56
0.62662136 0.57041161 0.70336952 # 92 O57
0.89989580 0.71677542 0.79879926 # 93 O58
0.86159189 0.94852059 0.85863661 # 94 O60
0.74853603 0.85406699 0.70029437 # 95 O62
0.52272751 0.61017515 0.94146283 # 96 O64
0.05825480 0.63901161 0.67322058 # 97 H1
0.76936885 0.70621583 0.95458042 # 98 H2
0.83360464 0.58859686 0.02592707 # 99 H3
0.76094128 0.57072694 0.89129887 # 100 H4
0.90362924 0.30862236 0.96393293 # 101 H5
0.81622256 0.42959222 0.96367984 # 102 H6
0.75177634 0.29115905 0.96486526 # 103 H7
0.24138077 0.37445771 0.44504962 # 104 H12
0.60949451 0.22421826 0.32120527 # 105 H13
0.61426295 0.36124408 0.38954714 # 106 H14
0.49191039 0.31834512 0.30852514 # 107 H15
0.21864423 0.59465393 0.28505112 # 108 H16
0.57428767 0.07684061 0.76017902 # 109 H17
0.63518180 0.21261913 0.73723082 # 110 H18
0.48620728 0.19537535 0.72153566 # 111 H19
0.87444092 0.07913120 0.54121776 # 112 H20
0.00098887 0.45282922 0.58719781 # 113 H21
0.99243420 0.35065467 0.47495775 # 114 H22
0.99145530 0.30188534 0.61677581 # 115 H23
0.32171174 0.72969939 0.56263934 # 116 H24
0.25613757 0.67333909 0.43493965 # 117 H25
0.21515462 0.62114653 0.57238173 # 118 H26
0.40287688 0.58643786 0.50476141 # 119 H27
0.34726793 0.76019735 0.30582814 # 120 H28
0.21652288 0.83914550 0.32990457 # 121 H29
0.23293523 0.75631988 0.20606165 # 122 H30
0.79493413 0.87513151 0.11243786 # 123 H31
0.83192429 0.72912450 0.14200687 # 124 H32
0.72841703 0.79655155 0.22627400 # 125 H33
0.57579369 0.87368020 0.25864210 # 126 H34
0.43528501 0.91419913 0.53781412 # 127 H35
0.31423761 0.87576900 0.45568879 # 128 H36
0.45292278 0.86121051 0.39732720 # 129 H37
0.37931054 0.60310152 0.14389174 # 130 H38
0.65173312 0.42158805 0.95150022 # 131 H39
0.50367383 0.40616241 0.93068988 # 132 H40
0.59809983 0.29667245 0.88754807 # 133 H41
0.68561233 0.19144939 0.50814912 # 134 H42
0.58136376 0.70546893 0.33375793 # 135 H43
0.07140224 0.66977119 0.46614625 # 136 H83
0.07955379 0.09611189 0.22173608 # 137 H44
0.29634856 0.14180438 0.10501174 # 138 H86
0.07214980 0.16736628 0.81485956 # 139 H129
0.92122782 0.79515849 0.01000557 # 140 H173
0.40390035 0.13515164 0.19796438 # 141 H218
0.21923215 0.99771450 0.00334486 # 142 H264
0.82362848 0.17737591 0.26381500 # 143 H311
0.08628496 0.43909378 0.33699037 # 144 H359
0.83169164 0.45692709 0.13217831 # 145 H408
0.93513289 0.16343592 0.68618502 # 146 H458
0.04260989 0.42099765 0.75159554 # 147 H509
0.81931307 0.17138875 0.05725614 # 148 H561
0.84175247 0.68396774 0.61223552 # 149 H614
0.51595315 0.74742654 0.51463079 # 150 H668
0.98538078 0.98918726 0.65335428 # 151 H723
0.29862673 0.51336999 0.63432944 # 152 H779
0.95016985 0.10937422 0.14503386 # 153 H57
0.29233258 0.27866650 0.04238841 # 154 H115
0.08762015 0.03702363 0.88641317 # 155 H174
0.04624619 0.83299191 0.93691927 # 156 H234
0.51012249 0.03337276 0.22425358 # 157 H295
0.23286422 0.85148501 0.02246222 # 158 H357
0.76878523 0.22192712 0.39413869 # 159 H420
0.09756299 0.29440412 0.29136037 # 160 H484
0.84413264 0.30650458 0.11683482 # 161 H549
0.78527212 0.16324760 0.69137525 # 162 H615
0.98273748 0.44353354 0.88389980 # 163 H682
0.80348634 0.02341871 0.04207671 # 164 H750
0.84552885 0.53191497 0.62040569 # 165 H819
0.65533383 0.78248569 0.46397120 # 166 H889
0.04833616 0.93920018 0.77638493 # 167 H960
0.18349750 0.48198441 0.72488941 # 168 H1032
0.10055693 0.22657438 0.46256502 # 169 H73
0.27846684 0.20209255 0.66153494 # 170 H147
0.38568911 0.04118078 0.63862558 # 171 H75
0.44509989 0.72324312 0.72542074 # 172 H151
0.20261204 0.66661276 0.07641030 # 173 H77
0.37036049 0.76262485 0.99554331 # 174 H155