#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 {} {0.60063958424 0.564862017258 0.35562211089} C4 37 1 14 {} {0.557553710683 0.502342784648 0.393017810829} Si6 38 1 14 {} {0.594996758258 0.65333638421 0.392094950997} Si7 39 1 8 {} {0.507273271702 0.5379801836 0.387605504905} O5 40 1 8 {} {0.558322101367 0.437856878996 0.325921303917} O6 41 1 6 {} {0.568602312506 0.470385978125 0.507911549552} C5 42 1 6 {} {0.613145785116 0.670399833551 0.509318169902} C6 43 1 8 {} {0.540143681032 0.668175253586 0.380554690811} O7 44 1 8 {} {0.622853888363 0.702644929954 0.322287371341} O8 45 1 14 {} {0.551921124772 0.377455131313 0.253013869503} Si8 46 1 7 {} {0.5644158487 0.29939490062 0.29600111886} N4 47 1 14 {} {0.520801425539 0.243055970355 0.319425857177} Si9 48 1 14 {} {0.618961036869 0.274045012042 0.321229656565} Si10 49 1 7 {} {0.660066606176 0.320141396279 0.270142765938} N5 50 1 7 {} {0.496779590363 0.199882661211 0.232616915087} N6 51 1 1 {} {0.634056300165 0.546518520711 0.374402110276} H22 52 1 1 {} {0.599905273091 0.565650992741 0.281946101182} H23 53 1 1 {} {0.509514341439 0.587031221943 0.382660572806} H24 54 1 1 {} {0.60072184151 0.443815530273 0.51058693038} H25 55 1 1 {} {0.542513271727 0.434834460675 0.528238117944} H26 56 1 1 {} {0.56952539198 0.51089797216 0.557514939713} H27 57 1 1 {} {0.607886998945 0.723172636235 0.52749544134} H28 58 1 1 {} {0.64873918713 0.659003729335 0.518696297538} H29 59 1 1 {} {0.594169443877 0.639845639038 0.557077318305} H30 60 1 1 {} {0.529715798027 0.714039069268 0.377706933652} H31 61 1 1 {} {0.640679710319 0.738412111973 0.347388988248} H32 62 1 1 {} {0.504266801518 0.375571344598 0.22427730172} H33 63 1 1 {} {0.581127200313 0.393542124774 0.175493439944} H34 64 1 1 {} {0.540760730822 0.192389232705 0.380695463936} H35 65 1 1 {} {0.484057871688 0.281060670063 0.362747248732} H36 66 1 1 {} {0.628258419353 0.280096694445 0.418739906201} H37 67 1 1 {} {0.622746215866 0.202616860084 0.293174720347} H38 68 1 1 {} {0.673241599663 0.361035285443 0.300423171875} H39 69 1 1 {} {0.663011639206 0.323210036454 0.202769621009} H40 70 1 1 {} {0.474724816143 0.223302563961 0.191618588818} H41 71 1 1 {} {0.51431917931 0.164543783972 0.198707469568} 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 39 21 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 70 21 39 {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