#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 {} {0.356215080463 0.541933749908 0.414455307153} C1 1 1 14 {} {0.332928714747 0.515282169489 0.525145864441} Si1 2 1 14 {} {0.417862368236 0.552746870246 0.410038596796} Si2 3 1 8 {} {0.346074968831 0.572028645655 0.601153234939} O1 4 1 8 {} {0.277930721356 0.513397802895 0.518206060394} O2 5 1 6 {} {0.3518680401 0.430068776367 0.559824456645} C2 6 1 6 {} {0.449108755003 0.472560804886 0.395363288594} C3 7 1 8 {} {0.430806398159 0.587755553059 0.508897744911} O3 8 1 8 {} {0.430898935087 0.604105921033 0.326926819366} O4 9 1 14 {} {0.227546853328 0.518014207252 0.55942475283} Si3 10 1 7 {} {0.207834510043 0.439919262605 0.593572375731} N1 11 1 14 {} {0.185381329295 0.431635163583 0.701026380003} Si4 12 1 14 {} {0.20839883029 0.372221127301 0.518540127934} Si5 13 1 7 {} {0.202339517141 0.393646575144 0.408196113354} N2 14 1 7 {} {0.134954880603 0.470683935895 0.721095828919} N3 15 1 1 {} {0.346200161106 0.5061854174 0.362133910999} H1 16 1 1 {} {0.3405833936 0.590287850424 0.397440837538} H2 17 1 1 {} {0.375943952764 0.590461740171 0.591529842512} H3 18 1 1 {} {0.343150302466 0.391498288915 0.510501790517} H4 19 1 1 {} {0.336162951772 0.416279347872 0.623544984719} H5 20 1 1 {} {0.388209097822 0.428863692452 0.569807553211} H6 21 1 1 {} {0.48519722294 0.482153824543 0.392200341503} H7 22 1 1 {} {0.43951999204 0.448271231048 0.332355632691} H8 23 1 1 {} {0.442987894528 0.436978834653 0.449851889947} H9 24 1 1 {} {0.461554207215 0.602365306885 0.515128502113} H10 25 1 1 {} {0.462871415256 0.606962149172 0.315574507495} H11 26 1 1 {} {0.225798074646 0.562228614989 0.63968236598} H12 27 1 1 {} {0.19866588078 0.546164604082 0.48776992211} H13 28 1 1 {} {0.178665608681 0.358555829269 0.715304437073} H14 29 1 1 {} {0.216921652342 0.460836607183 0.76705211782} H15 30 1 1 {} {0.251709722617 0.335733580122 0.524353222433} H16 31 1 1 {} {0.170825572075 0.327537480895 0.545104779017} H17 32 1 1 {} {0.229332073358 0.408076555703 0.372018421526} H18 33 1 1 {} {0.174300274697 0.416809910693 0.385880731214} H19 34 1 1 {} {0.134174753388 0.520270753847 0.73619648444} H20 35 1 1 {} {0.106905990969 0.456942844306 0.687611323297} H21 36 1 6 {} {0.634602736181 0.650748723499 0.348553131508} C4 37 1 14 {} {0.591516862624 0.588229490889 0.385948831447} Si6 38 1 14 {} {0.628959910199 0.739223090451 0.385025971615} Si7 39 1 8 {} {0.541236423643 0.623866889841 0.380536525523} O5 40 1 8 {} {0.592285253308 0.523743585237 0.318852324535} O6 41 1 6 {} {0.602565464447 0.556272684366 0.50084257017} C5 42 1 6 {} {0.647108937057 0.756286539792 0.50224919052} C6 43 1 8 {} {0.574106832973 0.754061959827 0.373485711429} O7 44 1 8 {} {0.656817040304 0.788531636195 0.315218391959} O8 45 1 14 {} {0.585884276713 0.463341837554 0.245944890121} Si8 46 1 7 {} {0.598379000641 0.385281606861 0.288932139478} N4 47 1 14 {} {0.55476457748 0.328942676596 0.312356877795} Si9 48 1 14 {} {0.65292418881 0.359931718283 0.314160677183} Si10 49 1 7 {} {0.694029758117 0.40602810252 0.263073786556} N5 50 1 7 {} {0.530742742304 0.285769367452 0.225547935705} N6 51 1 1 {} {0.668019452106 0.632405226952 0.367333130894} H22 52 1 1 {} {0.633868425032 0.651537698982 0.2748771218} H23 53 1 1 {} {0.54347749338 0.672917928184 0.375591593424} H24 54 1 1 {} {0.634684993451 0.529702236514 0.503517950998} H25 55 1 1 {} {0.576476423668 0.520721166916 0.521169138562} H26 56 1 1 {} {0.603488543921 0.596784678401 0.550445960331} H27 57 1 1 {} {0.641850150886 0.809059342476 0.520426461958} H28 58 1 1 {} {0.682702339071 0.744890435576 0.511627318156} H29 59 1 1 {} {0.628132595818 0.725732345279 0.550008338923} H30 60 1 1 {} {0.563678949968 0.799925775509 0.37063795427} H31 61 1 1 {} {0.67464286226 0.824298818214 0.340320008866} H32 62 1 1 {} {0.538229953459 0.461458050839 0.217208322338} H33 63 1 1 {} {0.615090352254 0.479428831015 0.168424460562} H34 64 1 1 {} {0.574723882763 0.278275938946 0.373626484554} H35 65 1 1 {} {0.518021023629 0.366947376304 0.35567826935} H36 66 1 1 {} {0.662221571294 0.365983400686 0.411670926819} H37 67 1 1 {} {0.656709367807 0.288503566325 0.286105740965} H38 68 1 1 {} {0.707204751604 0.446921991684 0.293354192493} H39 69 1 1 {} {0.696974791147 0.409096742695 0.195700641627} H40 70 1 1 {} {0.508687968084 0.309189270202 0.184549609436} H41 71 1 1 {} {0.548282331251 0.250430490213 0.191638490186} 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