./initial.sci output for 778: Layer_conf1_M_B_hs
Status: running#MD System 2.0 @Title Layer_conf1_M_B.cif @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 16 {} {0.464221171301 0.12514175321 0.990092347622} S1 1.0 1 1 16 {} {0.216079707861 0.999184298648 0.991441974381} S2 1.0 2 1 16 {} {0.46916896388 0.124479827254 0.0862586067881} S3 1.0 3 1 16 {} {0.219128925823 0.999993387097 0.0875884921119} S4 1.0 4 1 42 {} {0.132875419691 0.124977687964 0.0396000713138} Mo5 1.0 5 1 42 {} {0.382260069668 0.999575242228 0.0386620661452} Mo6 1.0 6 1 16 {} {0.969375395218 0.125288017761 0.991121843537} S7 1.0 7 1 16 {} {0.718710801628 0.999728927478 0.989129337069} S8 1.0 8 1 16 {} {0.966058358635 0.124904799328 0.087191537061} S9 1.0 9 1 16 {} {0.71486115766 0.00112385577715 0.0851026092129} S10 1.0 10 1 42 {} {0.631741345009 0.125035923181 0.036773728139} Mo11 1.0 11 1 42 {} {0.881737597172 0.000342030601518 0.0384393798478} Mo12 1.0 12 1 16 {} {0.464904872769 0.374610056107 0.989943971815} S13 1.0 13 1 16 {} {0.216439244666 0.250438130499 0.99138764577} S14 1.0 14 1 16 {} {0.469425750544 0.376229929291 0.0860069939852} S15 1.0 15 1 16 {} {0.219134397607 0.249875235104 0.0875696807368} S16 1.0 16 1 42 {} {0.132327465793 0.374935545069 0.0397975047168} Mo17 1.0 17 1 42 {} {0.382143478935 0.250161273285 0.0388623685395} Mo18 1.0 18 1 16 {} {0.96909770892 0.374322874573 0.991138373528} S19 1.0 19 1 16 {} {0.718697552769 0.250183566382 0.989037186075} S20 1.0 20 1 16 {} {0.965308030534 0.374844181317 0.0872094685866} S21 1.0 21 1 16 {} {0.714233195223 0.249502992539 0.0849107151122} S22 1.0 22 1 42 {} {0.63195340509 0.374969358303 0.036979241348} Mo23 1.0 23 1 42 {} {0.881831633627 0.249804562937 0.0385410659023} Mo24 1.0 24 1 16 {} {0.466636438368 0.624792830303 0.989555030687} S25 1.0 25 1 16 {} {0.215295465015 0.500734050504 0.991655282017} S26 1.0 26 1 16 {} {0.469655824271 0.625533142741 0.08546318765} S27 1.0 27 1 16 {} {0.219333293148 0.500033097578 0.0876964320586} S28 1.0 28 1 42 {} {0.131365821509 0.624977501464 0.0400279125166} Mo29 1.0 29 1 42 {} {0.382475551702 0.500437690015 0.0382779386371} Mo30 1.0 30 1 16 {} {0.968531219955 0.624624880901 0.990843613504} S31 1.0 31 1 16 {} {0.719049768125 0.500200756013 0.989451735703} S32 1.0 32 1 16 {} {0.963815217125 0.625119566179 0.0870142809948} S33 1.0 33 1 16 {} {0.715729916654 0.498735592909 0.0855100095897} S34 1.0 34 1 42 {} {0.632632348398 0.62499789502 0.0373866913907} Mo35 1.0 35 1 42 {} {0.881890229135 0.499646031647 0.0384920775904} Mo36 1.0 36 1 16 {} {0.465868605382 0.875417449499 0.989715995844} S37 1.0 37 1 16 {} {0.214918462053 0.749544927513 0.991671650212} S38 1.0 38 1 16 {} {0.469735282009 0.873761769948 0.0856551515187} S39 1.0 39 1 16 {} {0.219383916739 0.750011106816 0.0876747464623} S40 1.0 40 1 42 {} {0.131788353415 0.875007921129 0.0398752245396} Mo41 1.0 41 1 42 {} {0.382677869968 0.749784545399 0.0380050432276} Mo42 1.0 42 1 16 {} {0.968774524816 0.875654595399 0.990916969069} S43 1.0 43 1 16 {} {0.719059451767 0.749828030789 0.989504545901} S44 1.0 44 1 16 {} {0.964443272253 0.87502646202 0.0869697111303} S45 1.0 45 1 16 {} {0.716390576463 0.750563030797 0.0857745564228} S46 1.0 46 1 42 {} {0.632332731203 0.874950563638 0.0372062451948} Mo47 1.0 47 1 42 {} {0.881950292768 0.750112822732 0.0383743624893} Mo48 1.0 48 1 83 {} {0.250969759144 0.107411458868 0.222547865206} Bi1 1.0 49 1 83 {} {0.084161669812 0.273205766754 0.30107525684} Bi2 1.0 50 1 17 {} {0.0849283397425 0.271444541492 0.180536000566} Cl3 1.0 51 1 17 {} {0.251363924313 0.106048788428 0.343377037335} Cl4 1.0 52 1 8 {} {0.250716270969 0.272454400043 0.260621841949} O5 1.0 53 1 8 {} {0.0843870583461 0.106149383983 0.26290063154} O6 1.0 54 1 83 {} {0.583953533431 0.107304526952 0.22202143443} Bi7 1.0 55 1 83 {} {0.417913923709 0.273207994361 0.300509471571} Bi8 1.0 56 1 17 {} {0.416116649081 0.271414398169 0.180616378282} Cl9 1.0 57 1 17 {} {0.584589679311 0.106368198964 0.343050488835} Cl10 1.0 58 1 8 {} {0.583654949828 0.272466752236 0.259886561422} O11 1.0 59 1 8 {} {0.418210605127 0.106458422613 0.262377383411} O12 1.0 60 1 83 {} {0.918492079274 0.107456138912 0.222580681487} Bi13 1.0 61 1 83 {} {0.750369892501 0.273283478602 0.300144743102} Bi14 1.0 62 1 17 {} {0.753319298519 0.270316759083 0.182545493191} Cl15 1.0 63 1 17 {} {0.916555302731 0.106505039984 0.343387639611} Cl16 1.0 64 1 8 {} {0.918596697318 0.272437639828 0.260663904466} O17 1.0 65 1 8 {} {0.750788236551 0.106134872836 0.262304229521} O18 1.0 66 1 83 {} {0.250628003691 0.440319564766 0.222632594961} Bi19 1.0 67 1 83 {} {0.0847806493781 0.606893519289 0.300950528256} Bi20 1.0 68 1 17 {} {0.0850110586129 0.60404269688 0.1810407652} Cl21 1.0 69 1 17 {} {0.251640403154 0.440381540824 0.34360914659} Cl22 1.0 70 1 8 {} {0.250492718206 0.60605141782 0.260766984434} O23 1.0 71 1 8 {} {0.0842404596953 0.439504043092 0.263129723367} O24 1.0 72 1 83 {} {0.584059420205 0.440693279174 0.222227478914} Bi25 1.0 73 1 83 {} {0.418074103426 0.606974966173 0.30024077234} Bi26 1.0 74 1 17 {} {0.416047603921 0.602759582199 0.18221565349} Cl27 1.0 75 1 17 {} {0.584500401633 0.440111995409 0.343180529566} Cl28 1.0 76 1 8 {} {0.584850514405 0.606055128883 0.259845630301} O29 1.0 77 1 8 {} {0.418095664452 0.439298305852 0.262611901946} O30 1.0 78 1 83 {} {0.918274222919 0.440894396892 0.222757671352} Bi31 1.0 79 1 83 {} {0.750819316449 0.606786096884 0.300481990381} Bi32 1.0 80 1 17 {} {0.750932786837 0.60387224043 0.180603914791} Cl33 1.0 81 1 17 {} {0.917005833682 0.439777053896 0.34356492497} Cl34 1.0 82 1 8 {} {0.917908371111 0.606270857012 0.260498786437} O35 1.0 83 1 8 {} {0.750712433013 0.439742246596 0.262570504637} O36 1.0 84 1 83 {} {0.25015716646 0.774215338032 0.22249126662} Bi37 1.0 85 1 83 {} {0.0843215882346 0.94008884693 0.300947391545} Bi38 1.0 86 1 17 {} {0.0854660952224 0.935439918142 0.180562017582} Cl39 1.0 87 1 17 {} {0.252115958844 0.773651409972 0.343467289251} Cl40 1.0 88 1 8 {} {0.250543033149 0.939445153736 0.260572909335} O41 1.0 89 1 8 {} {0.0843985626062 0.772993470591 0.262895785278} O42 1.0 90 1 83 {} {0.584606857347 0.773628302532 0.222067956963} Bi43 1.0 91 1 83 {} {0.418095579602 0.939751959002 0.300239701748} Bi44 1.0 92 1 17 {} {0.415402951379 0.938199701126 0.181692181836} Cl45 1.0 93 1 17 {} {0.584213337622 0.773409686646 0.3430739329} Cl46 1.0 94 1 8 {} {0.58424051501 0.939352368308 0.259714219279} O47 1.0 95 1 8 {} {0.418110212671 0.772966401934 0.262414069006} O48 1.0 96 1 83 {} {0.918103890579 0.773990597746 0.222445282473} Bi49 1.0 97 1 83 {} {0.750583493725 0.940024693065 0.300109053972} Bi50 1.0 98 1 17 {} {0.752287994231 0.937472032142 0.181693699025} Cl51 1.0 99 1 17 {} {0.917224091612 0.773817363155 0.343323843467} Cl52 1.0 100 1 8 {} {0.918283219211 0.939130895429 0.260442147058} O53 1.0 101 1 8 {} {0.750383535735 0.772714650445 0.262286104269} O54 1.0 102 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} {11.3353 12.1827 32.5134 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.3353 0 0} {0 12.1827 0} {0 0 32.5134}} {{0.0882199853555 0 0} {0 0.0820836103655 0} {0 0 0.0307565496072}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 5 0 0 0 10 0 0 0 17 0 0 0 4 1 0 0 5 1 0 0 40 1 0 0 5 2 0 0 10 2 0 0 17 2 0 0 4 3 0 0 5 3 0 0 40 3 0 0 6 4 0 0 8 4 0 0 13 4 0 0 15 4 0 0 36 5 0 0 38 5 0 0 11 6 0 0 23 6 0 0 10 7 0 0 11 7 0 0 46 7 0 0 11 8 0 0 23 8 0 0 10 9 0 0 11 9 0 0 46 9 0 0 19 10 0 0 21 10 0 0 42 11 0 0 44 11 0 0 17 12 0 0 22 12 0 0 29 12 0 0 16 13 0 0 17 13 0 0 17 14 0 0 22 14 0 0 29 14 0 0 16 15 0 0 17 15 0 0 18 16 0 0 20 16 0 0 25 16 0 0 27 16 0 0 23 18 0 0 35 18 0 0 22 19 0 0 23 19 0 0 23 20 0 0 35 20 0 0 22 21 0 0 23 21 0 0 31 22 0 0 33 22 0 0 29 24 0 0 34 24 0 0 41 24 0 0 28 25 0 0 29 25 0 0 29 26 0 0 34 26 0 0 41 26 0 0 28 27 0 0 29 27 0 0 30 28 0 0 32 28 0 0 37 28 0 0 39 28 0 0 35 30 0 0 47 30 0 0 34 31 0 0 35 31 0 0 35 32 0 0 47 32 0 0 34 33 0 0 35 33 0 0 43 34 0 0 45 34 0 0 41 36 0 0 46 36 0 0 40 37 0 0 41 37 0 0 41 38 0 0 46 38 0 0 40 39 0 0 41 39 0 0 42 40 0 0 44 40 0 0 47 42 0 0 46 43 0 0 47 43 0 0 47 44 0 0 46 45 0 0 47 45 0 0 52 48 0 0 53 48 0 0 59 48 0 0 88 48 0 0 52 49 0 0 53 49 0 0 64 49 0 0 71 49 0 0 55 52 0 0 66 52 0 0 60 53 0 0 85 53 0 0 58 54 0 0 59 54 0 0 65 54 0 0 94 54 0 0 58 55 0 0 59 55 0 0 77 55 0 0 61 58 0 0 72 58 0 0 91 59 0 0 64 60 0 0 65 60 0 0 100 60 0 0 64 61 0 0 65 61 0 0 83 61 0 0 78 64 0 0 97 65 0 0 70 66 0 0 71 66 0 0 77 66 0 0 70 67 0 0 71 67 0 0 82 67 0 0 89 67 0 0 73 70 0 0 84 70 0 0 78 71 0 0 76 72 0 0 77 72 0 0 83 72 0 0 76 73 0 0 77 73 0 0 95 73 0 0 79 76 0 0 90 76 0 0 82 78 0 0 83 78 0 0 82 79 0 0 83 79 0 0 101 79 0 0 96 82 0 0 88 84 0 0 89 84 0 0 95 84 0 0 88 85 0 0 89 85 0 0 100 85 0 0 91 88 0 0 96 89 0 0 94 90 0 0 95 90 0 0 101 90 0 0 94 91 0 0 95 91 0 0 97 94 0 0 100 96 0 0 101 96 0 0 100 97 0 0 101 97 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 5 0 {0 1 -1} 0 1 0 10 {0 0 1} 0 2 0 17 {0 0 1} 0 3 1 4 {0 1 1} 0 4 1 5 {0 0 1} 0 5 1 40 {0 0 1} 0 6 5 2 {0 1 0} 0 7 10 2 {0 0 0} 0 8 17 2 {0 0 0} 0 9 3 4 {0 1 0} 0 10 5 3 {0 0 0} 0 11 40 3 {0 0 0} 0 12 6 4 {1 0 1} 0 13 8 4 {1 0 0} 0 14 13 4 {0 0 1} 0 15 15 4 {0 0 0} 0 16 36 5 {0 0 1} 0 17 38 5 {0 0 0} 0 18 6 11 {0 0 1} 0 19 6 23 {0 0 1} 0 20 7 10 {0 1 1} 0 21 7 11 {0 1 1} 0 22 7 46 {0 0 1} 0 23 11 8 {0 0 0} 0 24 23 8 {0 0 0} 0 25 10 9 {0 0 0} 0 26 11 9 {0 0 0} 0 27 46 9 {0 1 0} 0 28 19 10 {0 0 1} 0 29 21 10 {0 0 0} 0 30 42 11 {0 1 1} 0 31 44 11 {0 1 0} 0 32 12 17 {0 0 1} 0 33 12 22 {0 0 1} 0 34 12 29 {0 0 1} 0 35 13 16 {0 0 1} 0 36 13 17 {0 0 1} 0 37 17 14 {0 0 0} 0 38 22 14 {0 0 0} 0 39 29 14 {0 0 0} 0 40 16 15 {0 0 0} 0 41 17 15 {0 0 0} 0 42 18 16 {1 0 1} 0 43 20 16 {1 0 0} 0 44 25 16 {0 0 1} 0 45 27 16 {0 0 0} 0 46 18 23 {0 0 1} 0 47 18 35 {0 0 1} 0 48 19 22 {0 0 1} 0 49 19 23 {0 0 1} 0 50 23 20 {0 0 0} 0 51 35 20 {0 0 0} 0 52 22 21 {0 0 0} 0 53 23 21 {0 0 0} 0 54 31 22 {0 0 1} 0 55 33 22 {0 0 0} 0 56 24 29 {0 0 1} 0 57 24 34 {0 0 1} 0 58 24 41 {0 0 1} 0 59 25 28 {0 0 1} 0 60 25 29 {0 0 1} 0 61 29 26 {0 0 0} 0 62 34 26 {0 0 0} 0 63 41 26 {0 0 0} 0 64 28 27 {0 0 0} 0 65 29 27 {0 0 0} 0 66 30 28 {1 0 1} 0 67 32 28 {1 0 0} 0 68 37 28 {0 0 1} 0 69 39 28 {0 0 0} 0 70 30 35 {0 0 1} 0 71 30 47 {0 0 1} 0 72 31 34 {0 0 1} 0 73 31 35 {0 0 1} 0 74 35 32 {0 0 0} 0 75 47 32 {0 0 0} 0 76 34 33 {0 0 0} 0 77 35 33 {0 0 0} 0 78 43 34 {0 0 1} 0 79 45 34 {0 0 0} 0 80 36 41 {0 0 1} 0 81 36 46 {0 0 1} 0 82 37 40 {0 0 1} 0 83 37 41 {0 0 1} 0 84 41 38 {0 0 0} 0 85 46 38 {0 0 0} 0 86 40 39 {0 0 0} 0 87 41 39 {0 0 0} 0 88 42 40 {1 0 1} 0 89 44 40 {1 0 0} 0 90 42 47 {0 0 1} 0 91 43 46 {0 0 1} 0 92 43 47 {0 0 1} 0 93 47 44 {0 0 0} 0 94 46 45 {0 0 0} 0 95 47 45 {0 0 0} 0 96 52 48 {0 0 0} 0 97 53 48 {0 0 0} 0 98 59 48 {0 0 0} 0 99 88 48 {0 1 0} 0 100 52 49 {0 0 0} 0 101 53 49 {0 0 0} 0 102 64 49 {1 0 0} 0 103 71 49 {0 0 0} 0 104 55 52 {0 0 0} 0 105 66 52 {0 0 0} 0 106 60 53 {1 0 0} 0 107 85 53 {0 1 0} 0 108 58 54 {0 0 0} 0 109 59 54 {0 0 0} 0 110 65 54 {0 0 0} 0 111 94 54 {0 1 0} 0 112 58 55 {0 0 0} 0 113 59 55 {0 0 0} 0 114 77 55 {0 0 0} 0 115 61 58 {0 0 0} 0 116 72 58 {0 0 0} 0 117 91 59 {0 1 0} 0 118 64 60 {0 0 0} 0 119 65 60 {0 0 0} 0 120 100 60 {0 1 0} 0 121 64 61 {0 0 0} 0 122 65 61 {0 0 0} 0 123 83 61 {0 0 0} 0 124 78 64 {0 0 0} 0 125 97 65 {0 1 0} 0 126 70 66 {0 0 0} 0 127 71 66 {0 0 0} 0 128 77 66 {0 0 0} 0 129 70 67 {0 0 0} 0 130 71 67 {0 0 0} 0 131 82 67 {1 0 0} 0 132 89 67 {0 0 0} 0 133 73 70 {0 0 0} 0 134 84 70 {0 0 0} 0 135 78 71 {1 0 0} 0 136 76 72 {0 0 0} 0 137 77 72 {0 0 0} 0 138 83 72 {0 0 0} 0 139 76 73 {0 0 0} 0 140 77 73 {0 0 0} 0 141 95 73 {0 0 0} 0 142 79 76 {0 0 0} 0 143 90 76 {0 0 0} 0 144 82 78 {0 0 0} 0 145 83 78 {0 0 0} 0 146 82 79 {0 0 0} 0 147 83 79 {0 0 0} 0 148 101 79 {0 0 0} 0 149 96 82 {0 0 0} 0 150 88 84 {0 0 0} 0 151 89 84 {0 0 0} 0 152 95 84 {0 0 0} 0 153 88 85 {0 0 0} 0 154 89 85 {0 0 0} 0 155 100 85 {1 0 0} 0 156 91 88 {0 0 0} 0 157 96 89 {1 0 0} 0 158 94 90 {0 0 0} 0 159 95 90 {0 0 0} 0 160 101 90 {0 0 0} 0 161 94 91 {0 0 0} 0 162 95 91 {0 0 0} 0 163 97 94 {0 0 0} 0 164 100 96 {0 0 0} 0 165 101 96 {0 0 0} 0 166 100 97 {0 0 0} 0 167 101 97 {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