#MD System 2.0 @Title Untitled @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} {0.199935282067 0.529643061979 0.301496033017} C1 1 1 14 {} {0.25387642255 0.492677954647 0.259645352183} Si1 2 1 14 {} {0.153229137346 0.538168250574 0.220526348456} Si2 3 1 8 {} {0.266500310909 0.525891935575 0.161906057349} O1 4 1 8 {} {0.293820223708 0.512945264722 0.330664787066} O2 5 1 6 {} {0.251900932138 0.399479738131 0.252635548661} C2 6 1 6 {} {0.121702555279 0.458440552998 0.20274510714} C3 7 1 8 {} {0.177732721821 0.563961049722 0.126222295208} O3 8 1 8 {} {0.117883895847 0.599336578956 0.24735475669} O4 9 1 14 {} {0.345319584713 0.541855334239 0.335711719858} Si3 10 1 7 {} {0.380065685767 0.478948368494 0.377347127063} N1 11 1 14 {} {0.43451423767 0.477423844949 0.336514733017} Si4 12 1 14 {} {0.359679931456 0.424761809943 0.46014645387} Si5 13 1 7 {} {0.330566781674 0.46259570576 0.545552847662} N2 14 1 7 {} {0.456486223022 0.557158174307 0.342700782296} N3 15 1 1 {} {0.188316563828 0.501050459929 0.360003593197} H1 16 1 1 {} {0.207748917585 0.580481916934 0.325698580336} H2 17 1 1 {} {0.240917559008 0.545878022823 0.13116490364} H3 18 1 1 {} {0.246745213527 0.376546309015 0.318523769794} H4 19 1 1 {} {0.283626780276 0.380508052673 0.225837707697} H5 20 1 1 {} {0.225124831861 0.382383813687 0.20792260537} H6 21 1 1 {} {0.0951802205141 0.464601459062 0.152696706706} H7 22 1 1 {} {0.106169686503 0.440675392028 0.264915796094} H8 23 1 1 {} {0.144110205567 0.41864196451 0.179118831444} H9 24 1 1 {} {0.159255175376 0.587072958121 0.0829812100745} H10 25 1 1 {} {0.0895068406496 0.586958759178 0.273463117199} H11 26 1 1 {} {0.361718152826 0.561843983686 0.245777087074} H12 27 1 1 {} {0.344188315795 0.6007414551 0.396802851255} H13 28 1 1 {} {0.4585242447 0.424994464063 0.389130899383} H14 29 1 1 {} {0.436614215954 0.460098292549 0.239695881251} H15 30 1 1 {} {0.328194519491 0.375592240849 0.419888043944} H16 31 1 1 {} {0.399147177279 0.390527553948 0.499463971856} H17 32 1 1 {} {0.29894370409 0.479055399258 0.534619387214} H18 33 1 1 {} {0.346590911863 0.492959955565 0.589585682867} H19 34 1 1 {} {0.479344612713 0.572072018171 0.296638981384} H20 35 1 1 {} {0.462302776795 0.579281643326 0.402663184502} H21 36 1 6 {} {0.660261528646 0.63616120598 0.511209916337} C4 37 1 14 {} {0.620769156363 0.572320023562 0.463274682657} Si6 38 1 14 {} {0.657893506115 0.722796978989 0.466341291827} Si7 39 1 8 {} {0.618503332646 0.580599045473 0.35362824836} O5 40 1 8 {} {0.640454393445 0.497560906217 0.487545335031} O6 41 1 6 {} {0.563669010097 0.578464734746 0.512302297222} C5 42 1 6 {} {0.610318997408 0.773248270105 0.511056753271} C6 43 1 8 {} {0.653573231261 0.712065157641 0.355890472163} O7 44 1 8 {} {0.705540479457 0.76415411746 0.482018371693} O8 45 1 14 {} {0.651081511585 0.419703611154 0.459654570887} Si8 46 1 7 {} {0.605745181596 0.367507058063 0.47776930403} N4 47 1 14 {} {0.586188549076 0.318312359198 0.389262280777} Si9 48 1 14 {} {0.581091898365 0.364215968177 0.584296491014} Si10 49 1 7 {} {0.616285193644 0.382965665438 0.671224794072} N5 50 1 7 {} {0.621239823032 0.255615666531 0.352001481369} N6 51 1 1 {} {0.65612185163 0.637701134977 0.584285228276} H22 52 1 1 {} {0.694322258879 0.617335786353 0.498749436156} H23 53 1 1 {} {0.630802565834 0.622961375433 0.331825746358} H24 54 1 1 {} {0.563849751286 0.568489409148 0.584449267959} H25 55 1 1 {} {0.541588272208 0.541518976175 0.480525845243} H26 56 1 1 {} {0.549248224375 0.628438497188 0.501485715452} H27 57 1 1 {} {0.609573122685 0.823687326997 0.481684948362} H28 58 1 1 {} {0.612383789591 0.778773034696 0.583987351943} H29 59 1 1 {} {0.578257338288 0.749080743132 0.495856166833} H30 60 1 1 {} {0.66162513468 0.749439965274 0.317937344335} H31 61 1 1 {} {0.70586937577 0.79920438269 0.526634604916} H32 62 1 1 {} {0.662627520639 0.414637118965 0.362923454859} H33 63 1 1 {} {0.690258468808 0.399317474287 0.514438468497} H34 64 1 1 {} {0.544419162201 0.286275828632 0.42215322939} H35 65 1 1 {} {0.578032715376 0.36116111551 0.309685430699} H36 66 1 1 {} {0.543902876888 0.413606189624 0.590455019144} H37 67 1 1 {} {0.563869099274 0.294814395077 0.595981656065} H38 68 1 1 {} {0.622871311294 0.431557048821 0.686188211123} H39 69 1 1 {} {0.643298938216 0.35385679557 0.68431462785} H40 70 1 1 {} {0.645859610444 0.266664726795 0.307754586159} H41 71 1 1 {} {0.630796124384 0.217837117856 0.393252755668} H42 72 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 0 0 0 3 1 0 0 4 1 0 0 5 1 0 0 6 2 0 0 7 2 0 0 8 2 0 0 9 4 0 0 10 9 0 0 11 10 0 0 12 10 0 0 13 12 0 0 14 11 0 0 15 0 0 0 16 0 0 0 17 3 0 0 18 5 0 0 19 5 0 0 20 5 0 0 21 6 0 0 22 6 0 0 23 6 0 0 24 7 0 0 25 8 0 0 26 9 0 0 27 9 0 0 28 11 0 0 29 11 0 0 30 12 0 0 31 12 0 0 32 13 0 0 33 13 0 0 34 14 0 0 35 14 0 0 37 36 0 0 38 36 0 0 39 37 0 0 40 37 0 0 41 37 0 0 42 38 0 0 43 38 0 0 44 38 0 0 45 40 0 0 46 45 0 0 47 46 0 0 48 46 0 0 49 48 0 0 50 47 0 0 51 36 0 0 52 36 0 0 53 39 0 0 54 41 0 0 55 41 0 0 56 41 0 0 57 42 0 0 58 42 0 0 59 42 0 0 60 43 0 0 61 44 0 0 62 45 0 0 63 45 0 0 64 47 0 0 65 47 0 0 66 48 0 0 67 48 0 0 68 49 0 0 69 49 0 0 70 50 0 0 71 50 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 1 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 1 5 {0 0 0} 0 5 2 6 {0 0 0} 0 6 2 7 {0 0 0} 0 7 2 8 {0 0 0} 0 8 4 9 {0 0 0} 0 9 9 10 {0 0 0} 0 10 10 11 {0 0 0} 0 11 10 12 {0 0 0} 0 12 12 13 {0 0 0} 0 13 11 14 {0 0 0} 0 14 0 15 {0 0 0} 0 15 0 16 {0 0 0} 0 16 3 17 {0 0 0} 0 17 5 18 {0 0 0} 0 18 5 19 {0 0 0} 0 19 5 20 {0 0 0} 0 20 6 21 {0 0 0} 0 21 6 22 {0 0 0} 0 22 6 23 {0 0 0} 0 23 7 24 {0 0 0} 0 24 8 25 {0 0 0} 0 25 9 26 {0 0 0} 0 26 9 27 {0 0 0} 0 27 11 28 {0 0 0} 0 28 11 29 {0 0 0} 0 29 12 30 {0 0 0} 0 30 12 31 {0 0 0} 0 31 13 32 {0 0 0} 0 32 13 33 {0 0 0} 0 33 14 34 {0 0 0} 0 34 14 35 {0 0 0} 0 35 36 37 {0 0 0} 0 36 36 38 {0 0 0} 0 37 37 39 {0 0 0} 0 38 37 40 {0 0 0} 0 39 37 41 {0 0 0} 0 40 38 42 {0 0 0} 0 41 38 43 {0 0 0} 0 42 38 44 {0 0 0} 0 43 40 45 {0 0 0} 0 44 45 46 {0 0 0} 0 45 46 47 {0 0 0} 0 46 46 48 {0 0 0} 0 47 48 49 {0 0 0} 0 48 47 50 {0 0 0} 0 49 36 51 {0 0 0} 0 50 36 52 {0 0 0} 0 51 39 53 {0 0 0} 0 52 41 54 {0 0 0} 0 53 41 55 {0 0 0} 0 54 41 56 {0 0 0} 0 55 42 57 {0 0 0} 0 56 42 58 {0 0 0} 0 57 42 59 {0 0 0} 0 58 43 60 {0 0 0} 0 59 44 61 {0 0 0} 0 60 45 62 {0 0 0} 0 61 45 63 {0 0 0} 0 62 47 64 {0 0 0} 0 63 47 65 {0 0 0} 0 64 48 66 {0 0 0} 0 65 48 67 {0 0 0} 0 66 49 68 {0 0 0} 0 67 49 69 {0 0 0} 0 68 50 70 {0 0 0} 0 69 50 71 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end