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Blank[]], Pattern[$CellContext`z, Blank[]], Pattern[$CellContext`Z, Blank[]]}] := Point[{$CellContext`x + $CellContext`xx, $CellContext`y + \ $CellContext`yy, $CellContext`z + $CellContext`zz}]; $CellContext`pts = Table[ Part[$CellContext`CoordListZ, $CellContext`i], {$CellContext`i, 1, Length[$CellContext`CoordListZ]}]; $CellContext`pts = Map[$CellContext`dots2, $CellContext`pts]; $CellContext`pts = Table[{ PointSize[$CellContext`srad (ElementData[ Part[$CellContext`CoordListZ, $CellContext`i, 4], "AtomicRadius"]/1000)], ColorData["Atoms", Part[$CellContext`CoordListZ, $CellContext`i, 4]], Opacity[0.5], Part[$CellContext`pts, $CellContext`i]}, {$CellContext`i, 1, Length[$CellContext`pts]}]; {$CellContext`pts}], \ $CellContext`dots2[{ Pattern[$CellContext`x$, Blank[]], Pattern[$CellContext`y$, Blank[]], Pattern[$CellContext`z$, Blank[]], Pattern[$CellContext`Z$, Blank[]]}] := Point[{$CellContext`x$ + 0, $CellContext`y$ + 0, $CellContext`z$ + 0}], Attributes[$CellContext`x$] = {Temporary}, Attributes[$CellContext`y$] = {Temporary}, Attributes[$CellContext`z$] = {Temporary}, Attributes[$CellContext`Z$] = {Temporary}, $CellContext`i = 205, $CellContext`dccxyz4 = {{-5.43, 0, 0, 14}, {-5.43, 0, 5.43, 14}, {-5.43, 5.43, 0, 14}, {-5.43, 5.43, 5.43, 14}, { 0, -5.43, 0, 14}, {0, -5.43, 5.43, 14}, {0, 0, -5.43, 14}, {0, 0, 0, 14}, {0, 0, 5.43, 14}, {0, 0, 10.86, 14}, {0, 5.43, -5.43, 14}, { 0, 5.43, 0, 14}, {0, 5.43, 5.43, 14}, {0, 5.43, 10.86, 14}, { 0, 10.86, 0, 14}, {0, 10.86, 5.43, 14}, {5.43, -5.43, 0, 14}, { 5.43, -5.43, 5.43, 14}, {5.43, 0, -5.43, 14}, {5.43, 0, 0, 14}, { 5.43, 0, 5.43, 14}, {5.43, 0, 10.86, 14}, {5.43, 5.43, -5.43, 14}, { 5.43, 5.43, 0, 14}, {5.43, 5.43, 5.43, 14}, {5.43, 10.86, 0, 14}, { 10.86, 0, 0, 14}, {10.86, 0, 5.43, 14}, { 10.86, 5.43, 0, 14}, {-2.715, -2.715, 0, 14}, {-2.715, -2.715, 5.43, 14}, {-2.715, 2.715, -5.43, 14}, {-2.715, 2.715, 0, 14}, {-2.715, 2.715, 5.43, 14}, {-2.715, 8.145, 0, 14}, {-2.715, 8.145, 5.43, 14}, {2.715, -2.715, -5.43, 14}, {2.715, -2.715, 0, 14}, { 2.715, -2.715, 5.43, 14}, {2.715, 2.715, -5.43, 14}, { 2.715, 2.715, 0, 14}, {2.715, 2.715, 5.43, 14}, { 2.715, 2.715, 10.86, 14}, {2.715, 8.145, -5.429999, 14}, { 2.715, 8.145, 0, 14}, {2.715, 8.145, 5.43, 14}, { 8.145, -2.715, 0, 14}, {8.145, -2.715, 5.43, 14}, { 8.145, 2.715, -5.429999, 14}, {8.145, 2.715, 0, 14}, { 8.145, 2.715, 5.43, 14}, {8.145, 8.145, 0, 14}, { 8.145, 8.145, 5.4300000000000015`, 14}, {-5.43, -2.715, 2.7149994, 14}, {-5.43, 2.715, -2.715, 14}, {-5.43, 2.715, 2.7149994, 14}, {-5.43, 2.715, 8.145, 14}, {-5.429999, 8.145, 2.715, 14}, { 0, -2.715, -2.715, 14}, {0, -2.715, 2.715, 14}, { 0, -2.715, 8.145, 14}, {0, 2.715, -2.715, 14}, { 0, 2.715, 2.715, 14}, {0, 2.715, 8.145, 14}, { 0, 8.145, -2.7149994, 14}, {0, 8.145, 2.715, 14}, { 0, 8.145, 8.145, 14}, {5.43, -2.715, -2.7149994, 14}, { 5.43, -2.715, 2.715, 14}, {5.43, -2.715, 8.145, 14}, { 5.43, 2.715, -2.7149994, 14}, {5.43, 2.715, 2.715, 14}, { 5.43, 2.715, 8.145, 14}, {5.43, 8.145, -2.714999, 14}, { 5.43, 8.145, 2.715, 14}, {5.431, 8.145, 8.145, 14}, { 10.86, 2.715, 2.715, 14}, {-2.715, -5.43, 2.7149994, 14}, {-2.715, 0, -2.715, 14}, {-2.715, 0, 2.715, 14}, {-2.715, 0, 8.145, 14}, {-2.7149994, 5.43, -2.7149994, 14}, {-2.7149994, 5.43, 2.715, 14}, {-2.7149994, 5.43, 8.145, 14}, { 2.7149994, -5.43, -2.715, 14}, {2.7149994, -5.43, 2.7149994, 14}, { 2.7149994, -5.43, 8.145, 14}, {2.715, 0, -2.715, 14}, { 2.715, 0, 2.715, 14}, {2.715, 0, 8.145, 14}, { 2.715, 5.43, -2.7149994, 14}, {2.715, 5.43, 2.715, 14}, { 2.715, 5.43, 8.145, 14}, {2.715, 10.86, 2.715, 14}, { 8.145, -5.43, 2.715, 14}, {8.145, 0, -2.7149994, 14}, { 8.145, 0, 2.715, 14}, {8.145, 0, 8.145, 14}, { 8.145, 5.43, -2.714999, 14}, {8.145, 5.43, 2.715, 14}, { 8.145, 5.43, 8.145, 14}, {-4.0725, -4.0725, 1.3574995, 14}, {-4.0725, -4.0725, 6.787499, 14}, {-4.0725, 1.3575, -4.0725, 14}, {-4.0725, 1.3575, 1.3574997, 14}, {-4.0725, 1.3575, 6.7875, 14}, {-4.0725, 6.7875, -4.0725, 14}, {-4.0725, 6.7875, 1.3575, 14}, {-4.0725, 6.7875, 6.7875, 14}, { 1.3574997, -4.0725, -4.0725, 14}, { 1.3574997, -4.0725, 1.3574997, 14}, { 1.3574997, -4.0725, 6.7875, 14}, {1.3575, 1.3575, -4.0725, 14}, { 1.3575, 1.3575, 1.3575, 14}, {1.3575, 1.3575, 6.7875, 14}, { 1.3575, 6.7875, -4.0725, 14}, {1.3575, 6.7875, 1.3575, 14}, { 1.3575, 6.7875, 6.7875, 14}, {6.7875, -4.0725, -4.0725, 14}, { 6.7875, -4.0725, 1.3575, 14}, {6.7875, -4.0725, 6.7875, 14}, { 6.7875, 1.3575, -4.0725, 14}, {6.7875, 1.3575, 1.3575, 14}, { 6.7875, 1.3575, 6.7875, 14}, {6.7875, 6.7875, -4.0725, 14}, { 6.7875, 6.7875, 1.3575, 14}, { 6.7875, 6.7875, 6.7875, 14}, {-6.7875, -1.3575, 1.3574995, 14}, {-6.7875, 4.0725, 1.3574997, 14}, {-1.3575, -6.7875, 1.3574995, 14}, {-1.3575, -1.3575, -4.0725, 14}, {-1.3575, -1.3575, 1.3574997, 14}, {-1.3575, -1.3575, 6.7875, 14}, {-1.3574997, 4.0725, -4.0725, 14}, {-1.3574997, 4.0725, 1.3575, 14}, {-1.3574997, 4.0725, 6.7875, 14}, {-1.3574993, 9.5025, 1.3575, 14}, {-1.3574993, 9.5025, 6.7875, 14}, {4.0725, -6.7875, 1.3574997, 14}, { 4.0725, -1.3575, -4.0725, 14}, {4.0725, -1.3575, 1.3575, 14}, { 4.0725, -1.3575, 6.7875, 14}, {4.0725, 4.0725, -4.0725, 14}, { 4.0725, 4.0725, 1.3575, 14}, {4.0725, 4.0725, 6.7875, 14}, { 4.0725, 9.5025, -4.072499, 14}, {4.0725, 9.5025, 1.3575, 14}, { 4.0725, 9.5025, 6.7875, 14}, {9.5025, -1.3575, 1.3575, 14}, { 9.5025, -1.3575, 6.7875, 14}, {9.5025, 4.0725, -4.072499, 14}, { 9.5025, 4.0725, 1.3575, 14}, { 9.5025, 4.0725, 6.7875, 14}, {-4.0725, -1.3575, -1.3575, 14}, {-4.0725, -1.3575, 4.0725, 14}, {-4.0725, 4.0725, -1.3575, 14}, {-4.0725, 4.0725, 4.0725, 14}, {-4.0725, 4.0725, 9.5025, 14}, {-4.072499, 9.5025, 4.0725, 14}, { 1.3574995, -6.7875, -1.3575, 14}, {1.3574995, -6.7875, 4.0725, 14}, { 1.3575, -1.3575, -6.7875, 14}, {1.3575, -1.3575, -1.3575, 14}, { 1.3575, -1.3575, 4.0725, 14}, {1.3575, -1.3575, 9.5025, 14}, { 1.3575, 4.0725, -6.7875, 14}, {1.3575, 4.0725, -1.3574997, 14}, { 1.3575, 4.0725, 4.0725, 14}, {1.3575, 4.0725, 9.5025, 14}, { 1.3575, 9.5025, -1.3574993, 14}, {1.3575, 9.5025, 4.0725, 14}, { 6.7875, -1.3575, -1.3574995, 14}, {6.7875, -1.3575, 4.0725, 14}, { 6.7875, -1.3575, 9.5025, 14}, {6.7875, 4.0725, -1.3574993, 14}, { 6.7875, 4.0725, 4.0725, 14}, {6.7875, 4.0725, 9.5025, 14}, { 6.7875, 9.5025, -1.3574988, 14}, { 6.7875, 9.5025, 4.0725, 14}, {-6.7875, 1.3575, -1.3575, 14}, {-6.7875, 1.3575, 4.0725, 14}, {-1.3575, -4.0725, -1.3575, 14}, {-1.3575, -4.0725, 4.0725, 14}, {-1.3575, 1.3575, -6.7875, 14}, {-1.3575, 1.3575, -1.3575, 14}, {-1.3575, 1.3575, 4.0725, 14}, {-1.3575, 1.3575, 9.5025, 14}, {-1.3574995, 6.7875, -1.3574995, 14}, {-1.3574995, 6.7875, 4.0725, 14}, {-1.3574995, 6.7875, 9.5025, 14}, {4.0725, -4.0725, -1.3575, 14}, { 4.0725, -4.0725, 4.0725, 14}, {4.0725, -4.0725, 9.5025, 14}, { 4.0725, 1.3575, -6.7875, 14}, {4.0725, 1.3575, -1.3574997, 14}, { 4.0725, 1.3575, 4.0725, 14}, {4.0725, 1.3575, 9.5025, 14}, { 4.0725, 6.7875, -1.3574993, 14}, {4.0725, 6.7875, 4.0725, 14}, { 4.0725, 6.7875, 9.5025, 14}, {9.5025, -4.0725, 4.0725, 14}, { 9.5025, 1.3575, -1.3574993, 14}, {9.5025, 1.3575, 4.0725, 14}, { 9.5025, 6.7875, -1.3574988, 14}, { 9.5025, 6.7875, 4.0725, 14}}, $CellContext`offset$$ = {0.5, 0.5}, $CellContext`ProjPot4x[ Pattern[$CellContext`npixels, Blank[]], Pattern[$CellContext`molecule, Blank[]], Pattern[$CellContext`fieldwidth, Blank[]], Pattern[$CellContext`rotate, Blank[]], Pattern[$CellContext`tilt, Blank[]], Pattern[$CellContext`fieldoffset, Blank[]]] := Module[{$CellContext`scratch = Table[0, {$CellContext`i, 1, $CellContext`npixels}, {$CellContext`j, 1, $CellContext`npixels}], $CellContext`mrot = Table[{0, 0, 0}, {$CellContext`i, 1, Length[$CellContext`molecule]}], $CellContext`indx, \ $CellContext`nndx, $CellContext`Fxy, $CellContext`infield, $CellContext`kk}, For[$CellContext`i = 1, $CellContext`i < Length[$CellContext`molecule], Increment[$CellContext`i], Part[$CellContext`mrot, $CellContext`i] = Dot[ RotationMatrix[$CellContext`tilt, {1, 0, 0}], RotationMatrix[$CellContext`rotate, {0, 0, 1}], { Part[$CellContext`molecule, $CellContext`i, 1], Part[$CellContext`molecule, $CellContext`i, 2], Part[$CellContext`molecule, $CellContext`i, 3]} - $CellContext`fieldoffset - ($CellContext`fieldwidth/ 2) {1, 1, 0}] + ($CellContext`fieldwidth/2) {1, 1, 0}]; $CellContext`indx[ Pattern[$CellContext`m, Blank[]], Pattern[$CellContext`n, Blank[]]] := Round[(Part[$CellContext`mrot, $CellContext`m, \ $CellContext`n]/$CellContext`fieldwidth) $CellContext`npixels + 1]; $CellContext`nndx[ Pattern[$CellContext`m, Blank[]], Pattern[$CellContext`n, Blank[]]] := If[(Part[$CellContext`mrot, $CellContext`m, \ $CellContext`n]/$CellContext`fieldwidth) $CellContext`npixels + 1 - $CellContext`indx[$CellContext`m, $CellContext`n] > 0, $CellContext`indx[$CellContext`m, $CellContext`n] + 1, $CellContext`indx[$CellContext`m, $CellContext`n] - 1]; $CellContext`Fxy[ Pattern[$CellContext`m, Blank[]], Pattern[$CellContext`n, Blank[]]] := 1 - Abs[( Part[$CellContext`mrot, $CellContext`m, \ $CellContext`n]/$CellContext`fieldwidth) $CellContext`npixels + 1 - $CellContext`indx[$CellContext`m, $CellContext`n]]; \ $CellContext`infield[ Pattern[$CellContext`m, Blank[]]] := If[ And[$CellContext`indx[$CellContext`m, 1] >= 2, $CellContext`indx[$CellContext`m, 1] <= $CellContext`npixels - 1, $CellContext`indx[$CellContext`m, 2] >= 2, $CellContext`indx[$CellContext`m, 2] <= $CellContext`npixels - 1], True, False]; Do[If[ $CellContext`infield[$CellContext`k], Part[$CellContext`scratch, $CellContext`indx[$CellContext`k, 1], $CellContext`indx[$CellContext`k, 2]] = Part[$CellContext`scratch, $CellContext`indx[$CellContext`k, 1], $CellContext`indx[$CellContext`k, 2]] + Part[$CellContext`molecule, $CellContext`k, 4] $CellContext`Fxy[$CellContext`k, 1] $CellContext`Fxy[$CellContext`k, 2]]; If[ $CellContext`infield[$CellContext`k], Part[$CellContext`scratch, $CellContext`nndx[$CellContext`k, 1], $CellContext`indx[$CellContext`k, 2]] = Part[$CellContext`scratch, $CellContext`nndx[$CellContext`k, 1], $CellContext`indx[$CellContext`k, 2]] + Part[$CellContext`molecule, $CellContext`k, 4] ( 1 - $CellContext`Fxy[$CellContext`k, 1]) $CellContext`Fxy[$CellContext`k, 2]]; If[ $CellContext`infield[$CellContext`k], Part[$CellContext`scratch, $CellContext`indx[$CellContext`k, 1], $CellContext`nndx[$CellContext`k, 2]] = Part[$CellContext`scratch, $CellContext`indx[$CellContext`k, 1], $CellContext`nndx[$CellContext`k, 2]] + Part[$CellContext`molecule, $CellContext`k, 4] $CellContext`Fxy[$CellContext`k, 1] ( 1 - $CellContext`Fxy[$CellContext`k, 2])]; If[ $CellContext`infield[$CellContext`k], Part[$CellContext`scratch, $CellContext`nndx[$CellContext`k, 1], $CellContext`nndx[$CellContext`k, 2]] = Part[$CellContext`scratch, $CellContext`nndx[$CellContext`k, 1], $CellContext`nndx[$CellContext`k, 2]] + Part[$CellContext`molecule, $CellContext`k, 4] ( 1 - $CellContext`Fxy[$CellContext`k, 1]) ( 1 - $CellContext`Fxy[$CellContext`k, 2])], {$CellContext`k, 1, Part[ Dimensions[$CellContext`molecule, 1], 1]}]; N[$CellContext`scratch]], $CellContext`tilt[ Pattern[$CellContext`zone, Blank[]]] := If[ And[ Part[$CellContext`zone, 1] == 0, Part[$CellContext`zone, 2] == 0], 0, ArcTan[ Part[$CellContext`zone, 3], Norm[{ Part[$CellContext`zone, 1], Part[$CellContext`zone, 2]}]]], $CellContext`n = 128, $CellContext`npix = 128, $CellContext`Fire5 = {{0, GrayLevel[0]}, {0.1, RGBColor[0., 0., 0.65]}, {0.25, RGBColor[0.75, 0., 0.75]}, {0.4, RGBColor[0.85, 0., 0.]}, {0.6, RGBColor[0.95, 0.475, 0.]}, {0.8, RGBColor[1, 1, 0]}, {1, GrayLevel[1]}}, $CellContext`aOff[ Pattern[$CellContext`array, Blank[]]] := RotateLeft[$CellContext`array, {$CellContext`nh, $CellContext`nh}], \ $CellContext`nh = 64, $CellContext`CTF = {{ 0.998908042099911 - 0.029392795348803964` I, 0.9956831836676638 - 0.07296482705142845 I, 0.9862521456559585 - 0.14401583990355354` I, 0.9651056867405479 - 0.2396563327264126 I, 0.9257335955405653 - 0.35497580522079125` I, 0.8618758510382918 - 0.48263559065448897` I, 0.7690397778799175 - 0.6129155730012199 I, 0.646013289442926 - 0.7344560420628068 I, 0.49596912556030176` - 0.835754889129677 I, 0.32673622282356807` - 0.9072030481665146 I, 0.1499817838714008 - 0.9431614075832725 I, -0.020609653806650603` - 0.9434368025115929 I, -0.1716738412975735 - 0.913610211834606 I, -0.2922638171842854 - 0.8640023307482666 I, -0.3749647747415475 - 0.8074829533220861 I, -0.4156250755520531 - 0.7566127922121071 I, -0.4118727329479826 - 0.7205761972349246 I, -0.36126287078630126` - 0.7020467170740978 I, -0.26063675447901097` - 0.693854281488939 I, -0.10901985953444235` - 0.6757896771074432 I, 0.08346405610546193 - 0.614058811503319 I, 0.28089863426414263` - 0.4701002849993833 I, 0.4110099466213652 - 0.22816807741443507` I, 0.385168612711777 + 0.060028537599969914` I, 0.17625683721454471` + 0.25535855599516954` I, -0.08596273783691295 + 0.21910252513147863` I, -0.16864778537712613` + 0.00623730733028742 I, -0.027970027019332943` - 0.1098424614429929 I, 0.0684591105388086 - 0.017191872881841697` I, 0.0003727495180023216 + 0.04029210350768403 I, -0.018474089418421734` - 0.009605219562605743 I, 0.009081836673922702 - 0.0031272610738753218` I, -0.0025647815944984235` + 0.0029315687362598554` I, 0.0006657751507610635 - 0.001192048426892724 I, -0.00023988453827580815` + 0.0003277072722017588 I, 0.00008988634351337001 - 0.00004485628800018294 I, -0.000018705347343898636` - 7.6639404978322*^-6 I, -2.2050482689367818`*^-7 + 3.223326956864448*^-6 I, 3.9390989884166214`*^-7 + 6.749596281081692*^-8 I, 2.4449171279082686`*^-8 - 2.8038680520688078`*^-8 I, 4.1384959598680866`*^-10 - 2.493895454997763*^-9 I, 1.3059505862617634`*^-11 - 1.2067429306010803`*^-10 I, 2.155680517854182*^-12 - 3.34014990944212*^-12 I, 8.550911063348058*^-14 + 1.3838964857193917`*^-15 I, -4.056841714944238*^-17 + 1.1597235950067402`*^-15 I, -7.528709138861787*^-18 - 5.810473716551045*^-18 I, 4.235491477604254*^-20 + 1.502086375626789*^-20 I, -9.021672921510688*^-23 - 7.375916264684072*^-23 I, -2.3485875437703154`*^-26 + 1.555275873420241*^-25 I, 9.865224970899395*^-29 + 3.43918589965483*^-29 I, 3.075236890295903*^-32 - 9.438280632049571*^-33 I, 4.262387961682146*^-36 - 6.330694038824793*^-37 I, 1.6041234459073568`*^-40 + 1.7145259130824996`*^-40 I, -4.233129585507373*^-45 + 2.358187766384648*^-45 I, 2.034179132878667*^-50 - 2.8636242863388396`*^-50 I, -7.317194655206344*^-56 + 3.8276986295721175`*^-56 I, 3.4134150891404185`*^-62 + 4.6738493743834205`*^-62 I, 1.0829124703203057`*^-68 + 2.268401198187556*^-69 I, 4.622857619633188*^-76 + 2.4955808984561316`*^-76 I, -1.504518000046436*^-84 + 5.408085455558779*^-84 I, -5.042605668896028*^-93 - 1.1073175505800917`*^-92 I, -3.659632183824052*^-104 + 4.79650924867823*^-102 I, 3.063777156129077*^-112 + 1.3444033102022095`*^-113 I, 2.709859794041993*^-123 - 7.780288616606304*^-124 I, 3.063777156129077*^-112 + 1.3444033102022095`*^-113 I, 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