# ------------------------------------------------------------- # Nudged Elastic Band Configuration # ------------------------------------------------------------- # Setup the configuration list configuration_list = [] # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [57.4329337067, -5.08058540939e-05, -2.22325920642e-08]*Angstrom vector_b = [22.9731532158, 22.9743511683, -9.88767911187e-08]*Angstrom vector_c = [-1.78245628545e-09, -2.24932274126e-08, 5.74593962076]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.025003046306, 0.06249253832 , 0.250279794082], [ 0.125001196286, 0.062496944921, 0.250279922639], [ 0.074997823744, 0.062505358733, 0.750278075028], [ 0.174998051563, 0.062504953352, 0.750279041949], [ 0.074998168215, 0.062504654771, 0.24972307075 ], [ 0.174998031325, 0.062505488543, 0.249723324502], [ 0.025001350701, 0.0624984349 , 0.749725511497], [ 0.12500256563 , 0.062491221125, 0.749725670561], [ 0.025003046252, 0.187492538312, 0.250279794083], [ 0.125001196395, 0.187496944911, 0.250279922644], [ 0.074997823707, 0.187505358685, 0.750278075015], [ 0.174998051731, 0.187504953337, 0.750279041954], [ 0.074998168457, 0.187504654765, 0.249723070743], [ 0.174998031182, 0.187505488551, 0.249723324503], [ 0.025001350589, 0.187498434916, 0.749725511498], [ 0.125002565424, 0.187491221034, 0.749725670563], [ 0.025003046267, 0.312492538293, 0.250279794089], [ 0.125001196432, 0.312496944912, 0.25027992265 ], [ 0.07499782379 , 0.312505358673, 0.750278075014], [ 0.174998051697, 0.312504953252, 0.75027904195 ], [ 0.074998168294, 0.312504654633, 0.249723070745], [ 0.17499803118 , 0.312505488662, 0.249723324502], [ 0.025001350757, 0.312498434912, 0.749725511503], [ 0.125002565439, 0.31249122103 , 0.749725670566], [ 0.025003046298, 0.437492538343, 0.250279794086], [ 0.125001196372, 0.437496944888, 0.250279922649], [ 0.07499782374 , 0.437505358691, 0.75027807501 ], [ 0.174998051641, 0.4375049532 , 0.750279041951], [ 0.074998168414, 0.43750465463 , 0.249723070742], [ 0.174998031348, 0.437505488692, 0.249723324503], [ 0.025001350661, 0.437498434739, 0.749725511502], [ 0.125002565431, 0.437491221098, 0.749725670566], [ 0.02500304621 , 0.562492538312, 0.250279794084], [ 0.125001196313, 0.562496944859, 0.250279922645], [ 0.074997823659, 0.562505358704, 0.750278075019], [ 0.174998051702, 0.562504953207, 0.750279041956], [ 0.074998168412, 0.562504654715, 0.249723070741], [ 0.174998031102, 0.562505488702, 0.249723324503], [ 0.025001350832, 0.562498434807, 0.749725511504], [ 0.125002565622, 0.56249122115 , 0.749725670567], [ 0.025003046053, 0.687492538361, 0.250279794079], [ 0.125001196444, 0.687496944939, 0.250279922638], [ 0.074997823605, 0.687505358738, 0.750278075016], [ 0.174998051804, 0.68750495335 , 0.750279041958], [ 0.07499816862 , 0.687504654701, 0.249723070737], [ 0.17499803122 , 0.687505488542, 0.249723324507], [ 0.025001350892, 0.687498434797, 0.749725511504], [ 0.125002565268, 0.687491221065, 0.749725670562], [ 0.025003046095, 0.812492538385, 0.250279794079], [ 0.125001196519, 0.812496944972, 0.250279922638], [ 0.074997823793, 0.812505358795, 0.750278075022], [ 0.17499805174 , 0.812504953337, 0.750279041969], [ 0.074998168134, 0.81250465461 , 0.249723070742], [ 0.174998031124, 0.812505488526, 0.249723324516], [ 0.025001350997, 0.812498434819, 0.7497255115 ], [ 0.125002565394, 0.812491220972, 0.749725670561], [ 0.025003046329, 0.937492538376, 0.250279794077], [ 0.125001196452, 0.93749694488 , 0.250279922641], [ 0.074997823807, 0.937505358712, 0.750278075026], [ 0.174998051507, 0.937504953253, 0.750279041963], [ 0.074998168271, 0.937504654726, 0.249723070749], [ 0.174998031452, 0.937505488689, 0.24972332451 ], [ 0.025001350483, 0.937498434833, 0.749725511496], [ 0.125002565318, 0.937491221136, 0.749725670561], [ 0.225003046175, 0.062492538452, 0.250279794077], [ 0.325001196437, 0.062496944924, 0.250279922625], [ 0.274997823795, 0.062505358766, 0.75027807503 ], [ 0.374998051713, 0.062504953201, 0.750279041986], [ 0.274998168246, 0.062504654568, 0.249723070784], [ 0.374998031195, 0.062505488692, 0.249723324566], [ 0.225001350829, 0.062498434605, 0.749725511473], [ 0.325002565399, 0.062491221149, 0.749725670513], [ 0.225003046183, 0.187492538403, 0.250279794082], [ 0.325001196395, 0.18749694487 , 0.250279922625], [ 0.274997823655, 0.187505358756, 0.750278075023], [ 0.374998051684, 0.187504953172, 0.750279041985], [ 0.274998168466, 0.187504654736, 0.249723070787], [ 0.374998031269, 0.187505488682, 0.249723324565], [ 0.22500135079 , 0.18749843473 , 0.749725511473], [ 0.325002565391, 0.18749122113 , 0.74972567051 ], [ 0.22500304609 , 0.312492538358, 0.250279794078], [ 0.325001196393, 0.312496944859, 0.250279922627], [ 0.274997823673, 0.312505358728, 0.750278075024], [ 0.374998051755, 0.312504953228, 0.750279041988], [ 0.274998168329, 0.312504654733, 0.249723070786], [ 0.374998031143, 0.3125054887 , 0.249723324565], [ 0.225001350973, 0.31249843482 , 0.749725511467], [ 0.325002565479, 0.312491221163, 0.749725670515], [ 0.225003046106, 0.437492538365, 0.250279794078], [ 0.325001196479, 0.437496944925, 0.250279922612], [ 0.274997823674, 0.43750535875 , 0.750278075034], [ 0.374998051828, 0.437504953288, 0.750279041991], [ 0.274998168496, 0.437504654667, 0.249723070782], [ 0.374998031083, 0.437505488564, 0.249723324568], [ 0.22500135079 , 0.437498434812, 0.749725511473], [ 0.325002565324, 0.437491221062, 0.749725670507], [ 0.225003046174, 0.562492538392, 0.250279794067], [ 0.32500119651 , 0.562496944901, 0.250279922613], [ 0.274997823803, 0.562505358707, 0.750278075032], [ 0.374998051731, 0.562504953215, 0.750279042004], [ 0.274998168238, 0.562504654606, 0.249723070782], [ 0.374998031201, 0.562505488691, 0.249723324575], [ 0.225001350927, 0.56249843474 , 0.749725511469], [ 0.325002565285, 0.562491221059, 0.74972567051 ], [ 0.225003046229, 0.687492538425, 0.250279794064], [ 0.32500119635 , 0.687496944859, 0.250279922612], [ 0.274997823698, 0.687505358725, 0.750278075048], [ 0.374998051736, 0.687504953138, 0.75027904199 ], [ 0.274998168424, 0.687504654601, 0.249723070787], [ 0.374998031192, 0.687505488763, 0.249723324568], [ 0.225001350726, 0.6874984346 , 0.749725511466], [ 0.325002565509, 0.687491221204, 0.74972567051 ], [ 0.22500304601 , 0.812492538375, 0.250279794068], [ 0.325001196453, 0.812496944837, 0.250279922607], [ 0.274997823591, 0.8125053587 , 0.750278075037], [ 0.374998051894, 0.812504953228, 0.750279041992], [ 0.274998168565, 0.812504654831, 0.249723070781], [ 0.374998031011, 0.812505488594, 0.249723324565], [ 0.225001351055, 0.812498434746, 0.749725511469], [ 0.325002565337, 0.812491221204, 0.749725670506], [ 0.225003045993, 0.937492538389, 0.250279794067], [ 0.325001196583, 0.937496944939, 0.250279922618], [ 0.27499782375 , 0.937505358715, 0.750278075027], [ 0.37499805183 , 0.937504953271, 0.750279041994], [ 0.274998168329, 0.937504654622, 0.249723070777], [ 0.374998031113, 0.937505488624, 0.249723324566], [ 0.22500135104 , 0.937498434805, 0.749725511467], [ 0.325002565174, 0.937491221033, 0.749725670513], [ 0.425003046115, 0.062492538318, 0.250279794037], [ 0.525001196429, 0.062496944878, 0.250279922584], [ 0.474997823693, 0.062505358692, 0.750278075067], [ 0.574998051848, 0.062504953265, 0.750279042016], [ 0.474998168334, 0.062504654828, 0.249723070814], [ 0.574998031035, 0.06250548863 , 0.249723324589], [ 0.425001350916, 0.062498434806, 0.749725511419], [ 0.525002565429, 0.062491221148, 0.749725670483], [ 0.425003046152, 0.18749253833 , 0.250279794039], [ 0.525001196528, 0.187496944927, 0.25027992258 ], [ 0.474997823737, 0.187505358724, 0.750278075067], [ 0.574998051791, 0.187504953246, 0.75027904202 ], [ 0.474998168386, 0.18750465464 , 0.249723070815], [ 0.574998031085, 0.187505488636, 0.249723324593], [ 0.425001350825, 0.187498434864, 0.749725511422], [ 0.525002565288, 0.187491220992, 0.749725670477], [ 0.425003046222, 0.312492538376, 0.250279794032], [ 0.525001196448, 0.3124969449 , 0.250279922582], [ 0.474997823792, 0.312505358702, 0.750278075071], [ 0.574998051728, 0.312504953219, 0.750279042016], [ 0.474998168294, 0.312504654622, 0.249723070819], [ 0.574998031274, 0.312505488699, 0.249723324594], [ 0.425001350797, 0.312498434722, 0.749725511418], [ 0.525002565318, 0.312491221169, 0.749725670478], [ 0.425003046194, 0.43749253838 , 0.250279794036], [ 0.525001196403, 0.437496944891, 0.250279922573], [ 0.474997823683, 0.437505358746, 0.750278075079], [ 0.574998051742, 0.437504953225, 0.750279042016], [ 0.474998168397, 0.437504654733, 0.249723070821], [ 0.574998031109, 0.437505488592, 0.249723324592], [ 0.425001350818, 0.437498434714, 0.749725511422], [ 0.525002565486, 0.437491221098, 0.749725670472], [ 0.425003046116, 0.562492538341, 0.250279794032], [ 0.525001196469, 0.562496944879, 0.250279922575], [ 0.474997823717, 0.562505358661, 0.750278075073], [ 0.57499805169 , 0.562504953277, 0.750279042021], [ 0.474998168391, 0.562504654782, 0.249723070816], [ 0.574998031262, 0.562505488624, 0.249723324588], [ 0.425001350877, 0.562498434912, 0.74972551142 ], [ 0.525002565282, 0.562491221134, 0.749725670478], [ 0.4250030462 , 0.687492538337, 0.250279794034], [ 0.525001196377, 0.687496944989, 0.250279922571], [ 0.474997823786, 0.687505358707, 0.750278075078], [ 0.574998051679, 0.687504953326, 0.750279042017], [ 0.474998168313, 0.687504654607, 0.249723070813], [ 0.574998031234, 0.687505488526, 0.249723324586], [ 0.425001350789, 0.687498434776, 0.749725511423], [ 0.525002565475, 0.687491221032, 0.749725670479], [ 0.425003046248, 0.81249253839 , 0.250279794039], [ 0.525001196366, 0.812496944939, 0.25027992258 ], [ 0.474997823716, 0.812505358719, 0.750278075071], [ 0.574998051652, 0.812504953264, 0.750279042024], [ 0.474998168422, 0.812504654684, 0.249723070813], [ 0.57499803119 , 0.812505488629, 0.249723324585], [ 0.425001350758, 0.812498434693, 0.749725511428], [ 0.525002565444, 0.81249122104 , 0.749725670485], [ 0.425003046151, 0.937492538362, 0.25027979404 ], [ 0.525001196362, 0.937496944908, 0.250279922583], [ 0.474997823662, 0.937505358732, 0.75027807507 ], [ 0.574998051642, 0.93750495327 , 0.750279042016], [ 0.474998168456, 0.937504654653, 0.249723070815], [ 0.57499803136 , 0.937505488624, 0.249723324584], [ 0.425001350876, 0.937498434787, 0.749725511424], [ 0.525002565399, 0.937491221131, 0.749725670486], [ 0.625003046218, 0.062492538367, 0.25027979403 ], [ 0.725001196451, 0.062496944862, 0.250279922593], [ 0.674997823717, 0.062505358687, 0.750278075072], [ 0.774998051819, 0.062504953133, 0.750279041982], [ 0.674998168497, 0.062504654681, 0.249723070821], [ 0.774998031107, 0.062505488756, 0.249723324564], [ 0.625001350741, 0.062498434753, 0.74972551142 ], [ 0.725002565355, 0.062491221129, 0.74972567048 ], [ 0.625003046132, 0.187492538364, 0.250279794028], [ 0.725001196471, 0.187496944869, 0.250279922594], [ 0.674997823711, 0.187505358692, 0.750278075064], [ 0.774998051758, 0.187504953206, 0.750279041988], [ 0.674998168352, 0.187504654688, 0.249723070821], [ 0.774998031177, 0.187505488641, 0.249723324569], [ 0.625001350972, 0.187498434811, 0.749725511414], [ 0.725002565367, 0.187491221123, 0.749725670478], [ 0.625003046146, 0.312492538339, 0.250279794027], [ 0.725001196437, 0.312496944876, 0.250279922591], [ 0.674997823744, 0.312505358652, 0.750278075069], [ 0.774998051788, 0.312504953177, 0.750279041987], [ 0.674998168411, 0.312504654723, 0.249723070821], [ 0.774998031018, 0.312505488705, 0.249723324567], [ 0.625001350783, 0.312498434782, 0.749725511413], [ 0.725002565391, 0.31249122115 , 0.749725670475], [ 0.62500304613 , 0.437492538353, 0.250279794034], [ 0.725001196438, 0.437496944885, 0.250279922589], [ 0.674997823716, 0.437505358688, 0.750278075066], [ 0.774998051728, 0.437504953208, 0.750279041992], [ 0.674998168437, 0.437504654734, 0.249723070819], [ 0.774998031303, 0.437505488644, 0.249723324566], [ 0.625001350912, 0.437498434794, 0.749725511421], [ 0.725002565269, 0.437491221143, 0.749725670478], [ 0.625003046128, 0.562492538383, 0.250279794026], [ 0.725001196398, 0.562496944914, 0.250279922589], [ 0.67499782373 , 0.562505358698, 0.750278075066], [ 0.774998051755, 0.562504953195, 0.750279041991], [ 0.674998168317, 0.56250465467 , 0.249723070812], [ 0.774998031023, 0.562505488697, 0.249723324563], [ 0.625001350899, 0.56249843477 , 0.749725511419], [ 0.725002565519, 0.562491221082, 0.749725670483], [ 0.625003046126, 0.687492538386, 0.250279794028], [ 0.725001196406, 0.687496944878, 0.250279922594], [ 0.674997823662, 0.687505358697, 0.75027807507 ], [ 0.774998051759, 0.687504953239, 0.750279041994], [ 0.67499816857 , 0.687504654705, 0.249723070811], [ 0.77499803123 , 0.687505488653, 0.24972332456 ], [ 0.625001350818, 0.687498434711, 0.749725511426], [ 0.725002565286, 0.687491221181, 0.749725670489], [ 0.625003046049, 0.812492538363, 0.250279794026], [ 0.725001196459, 0.812496944973, 0.250279922588], [ 0.674997823699, 0.812505358731, 0.750278075064], [ 0.774998051848, 0.812504953316, 0.750279041986], [ 0.67499816835 , 0.812504654693, 0.249723070809], [ 0.774998031077, 0.812505488601, 0.24972332456 ], [ 0.625001351082, 0.812498434813, 0.749725511424], [ 0.725002565377, 0.812491221015, 0.749725670484], [ 0.625003046188, 0.937492538426, 0.250279794022], [ 0.725001196471, 0.937496944966, 0.2502799226 ], [ 0.674997823763, 0.937505358764, 0.750278075066], [ 0.774998051847, 0.937504953256, 0.750279041992], [ 0.674998168334, 0.937504654504, 0.249723070813], [ 0.774998031068, 0.937505488633, 0.249723324566], [ 0.625001350791, 0.937498434684, 0.749725511417], [ 0.725002565416, 0.937491220965, 0.749725670489], [ 0.825003046126, 0.062492538323, 0.250279794064], [ 0.925001196357, 0.062496944929, 0.250279922627], [ 0.874997823691, 0.0625053587 , 0.750278075035], [ 0.974998051905, 0.062504953197, 0.750279041951], [ 0.874998168426, 0.062504654612, 0.249723070782], [ 0.974998030896, 0.062505488654, 0.249723324503], [ 0.825001350869, 0.062498434886, 0.749725511447], [ 0.92500256566 , 0.062491220952, 0.749725670536], [ 0.825003046141, 0.187492538395, 0.250279794069], [ 0.925001196484, 0.187496944836, 0.250279922631], [ 0.874997823684, 0.18750535865 , 0.750278075027], [ 0.974998051906, 0.187504953118, 0.750279041959], [ 0.874998168648, 0.187504654614, 0.249723070785], [ 0.974998031152, 0.187505488747, 0.249723324504], [ 0.825001350793, 0.18749843471 , 0.749725511448], [ 0.925002565255, 0.187491221088, 0.749725670537], [ 0.825003046119, 0.31249253831 , 0.250279794071], [ 0.925001196454, 0.312496944851, 0.250279922626], [ 0.874997823752, 0.312505358632, 0.750278075033], [ 0.974998051899, 0.31250495309 , 0.75027904195 ], [ 0.874998168331, 0.312504654672, 0.249723070783], [ 0.974998030923, 0.312505488783, 0.249723324499], [ 0.825001351001, 0.312498434853, 0.74972551145 ], [ 0.925002565519, 0.312491221108, 0.749725670535], [ 0.82500304616 , 0.437492538345, 0.250279794066], [ 0.925001196494, 0.437496944856, 0.250279922634], [ 0.874997823716, 0.437505358651, 0.750278075022], [ 0.974998051929, 0.437504953166, 0.750279041958], [ 0.874998168543, 0.437504654688, 0.249723070778], [ 0.97499803107 , 0.43750548873 , 0.249723324498], [ 0.825001350747, 0.437498434779, 0.749725511451], [ 0.925002565235, 0.437491221162, 0.74972567054 ], [ 0.825003046146, 0.562492538342, 0.25027979407 ], [ 0.925001196533, 0.562496944933, 0.250279922631], [ 0.874997823747, 0.562505358725, 0.750278075027], [ 0.974998051924, 0.562504953216, 0.750279041952], [ 0.87499816835 , 0.562504654622, 0.249723070776], [ 0.974998030952, 0.562505488652, 0.249723324495], [ 0.825001350959, 0.562498434804, 0.749725511456], [ 0.925002565337, 0.56249122106 , 0.749725670541], [ 0.825003046229, 0.687492538386, 0.250279794058], [ 0.925001196547, 0.687496944917, 0.250279922636], [ 0.874997823815, 0.68750535873 , 0.750278075022], [ 0.97499805175 , 0.687504953224, 0.750279041965], [ 0.874998168261, 0.687504654639, 0.249723070774], [ 0.974998031232, 0.687505488688, 0.249723324499], [ 0.82500135079 , 0.687498434734, 0.749725511449], [ 0.925002565214, 0.687491221061, 0.749725670549], [ 0.825003046298, 0.812492538408, 0.250279794063], [ 0.92500119637 , 0.812496944919, 0.250279922632], [ 0.874997823745, 0.812505358781, 0.75027807504 ], [ 0.974998051599, 0.812504953208, 0.750279041954], [ 0.87499816829 , 0.812504654579, 0.249723070778], [ 0.974998031217, 0.812505488679, 0.249723324496], [ 0.825001350656, 0.81249843476 , 0.749725511453], [ 0.925002565564, 0.812491221079, 0.749725670548], [ 0.825003046187, 0.937492538355, 0.25027979406 ], [ 0.925001196344, 0.937496944838, 0.250279922629], [ 0.874997823662, 0.937505358679, 0.750278075031], [ 0.974998051715, 0.937504953218, 0.750279041958], [ 0.8749981685 , 0.93750465481 , 0.249723070778], [ 0.974998031309, 0.937505488693, 0.2497233245 ], [ 0.825001350784, 0.937498434811, 0.74972551145 ], [ 0.925002565407, 0.93749122119 , 0.749725670543]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [56.9297286206, -4.09379037548e-05, -7.33984671208e-08]*Angstrom vector_b = [22.7718753703, 23.4616963316, -7.41396984967e-08]*Angstrom vector_c = [4.3414453232e-09, -2.40937046479e-08, 5.73579405687]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.025804119474, 0.060489829055, 0.250224195652], [ 0.125802639455, 0.060493354355, 0.250224298497], [ 0.074196588264, 0.064508468289, 0.750222820408], [ 0.174196770515, 0.064508144004, 0.750223593945], [ 0.074555191601, 0.063612085714, 0.249778816764], [ 0.174555082086, 0.063612752748, 0.249779019765], [ 0.025444435227, 0.061390365728, 0.749780769361], [ 0.125445407166, 0.061384594723, 0.749780896613], [ 0.025804119432, 0.185489829047, 0.250224195652], [ 0.125802639543, 0.185493354346, 0.250224298501], [ 0.074196588235, 0.189508468249, 0.750222820398], [ 0.174196770649, 0.189508143992, 0.750223593949], [ 0.074555191796, 0.188612085708, 0.249778816758], [ 0.174555081972, 0.188612752754, 0.249779019766], [ 0.025444435137, 0.186390365739, 0.749780769362], [ 0.125445407002, 0.186384594649, 0.749780896614], [ 0.025804119445, 0.310489829031, 0.250224195657], [ 0.125802639572, 0.310493354347, 0.250224298506], [ 0.074196588301, 0.31450846824 , 0.750222820397], [ 0.17419677062 , 0.314508143925, 0.750223593946], [ 0.074555191665, 0.313612085603, 0.24977881676 ], [ 0.17455508197 , 0.313612752845, 0.249779019765], [ 0.025444435272, 0.311390365734, 0.749780769366], [ 0.125445407014, 0.311384594646, 0.749780896617], [ 0.025804119469, 0.435489829071, 0.250224195655], [ 0.125802639522, 0.435493354329, 0.250224298505], [ 0.07419658826 , 0.439508468256, 0.750222820394], [ 0.174196770575, 0.439508143884, 0.750223593947], [ 0.074555191761, 0.438612085603, 0.249778816757], [ 0.174555082105, 0.43861275287 , 0.249779019766], [ 0.025444435195, 0.436390365597, 0.749780769365], [ 0.125445407008, 0.436384594702, 0.749780896617], [ 0.025804119397, 0.560489829048, 0.250224195653], [ 0.125802639474, 0.560493354306, 0.250224298502], [ 0.074196588194, 0.564508468267, 0.750222820401], [ 0.174196770623, 0.564508143889, 0.750223593951], [ 0.074555191759, 0.563612085672, 0.249778816757], [ 0.174555081908, 0.563612752878, 0.249779019766], [ 0.025444435332, 0.561390365653, 0.749780769367], [ 0.12544540716 , 0.561384594745, 0.749780896617], [ 0.025804119271, 0.685489829088, 0.250224195649], [ 0.125802639579, 0.68549335437 , 0.250224298496], [ 0.074196588151, 0.689508468294, 0.750222820399], [ 0.174196770706, 0.689508144004, 0.750223593952], [ 0.074555191926, 0.68861208566 , 0.249778816753], [ 0.174555082002, 0.68861275275 , 0.249779019769], [ 0.02544443538 , 0.686390365645, 0.749780769367], [ 0.125445406877, 0.686384594677, 0.749780896613], [ 0.025804119304, 0.810489829106, 0.250224195649], [ 0.125802639639, 0.810493354397, 0.250224298496], [ 0.074196588301, 0.814508468339, 0.750222820404], [ 0.174196770655, 0.814508143994, 0.750223593961], [ 0.074555191537, 0.813612085587, 0.249778816757], [ 0.174555081924, 0.813612752736, 0.249779019777], [ 0.025444435464, 0.811390365663, 0.749780769364], [ 0.125445406977, 0.811384594602, 0.749780896613], [ 0.025804119492, 0.935489829099, 0.250224195648], [ 0.125802639586, 0.935493354323, 0.250224298499], [ 0.074196588313, 0.939508468273, 0.750222820407], [ 0.174196770469, 0.939508143926, 0.750223593956], [ 0.074555191646, 0.93861208568 , 0.249778816763], [ 0.174555082187, 0.938612752866, 0.249779019772], [ 0.025444435053, 0.936390365674, 0.749780769361], [ 0.125445406916, 0.936384594733, 0.749780896613], [ 0.225804119371, 0.060489829159, 0.250224195648], [ 0.325802639575, 0.060493354356, 0.250224298486], [ 0.274196588304, 0.064508468314, 0.75022282041 ], [ 0.374196770633, 0.064508143883, 0.750223593975], [ 0.274555191628, 0.063612085551, 0.249778816791], [ 0.374555081983, 0.063612752868, 0.249779019817], [ 0.22544443533 , 0.061390365489, 0.749780769342], [ 0.325445406984, 0.06138459474 , 0.749780896574], [ 0.225804119377, 0.185489829119, 0.250224195652], [ 0.32580263954 , 0.185493354313, 0.250224298486], [ 0.274196588191, 0.189508468307, 0.750222820404], [ 0.374196770609, 0.189508143861, 0.750223593974], [ 0.274555191804, 0.188612085687, 0.249778816793], [ 0.374555082042, 0.188612752861, 0.249779019816], [ 0.2254444353 , 0.186390365589, 0.749780769342], [ 0.325445406977, 0.186384594726, 0.749780896572], [ 0.225804119301, 0.310489829084, 0.250224195648], [ 0.325802639538, 0.310493354306, 0.250224298488], [ 0.274196588205, 0.314508468286, 0.750222820405], [ 0.374196770666, 0.314508143906, 0.750223593976], [ 0.274555191693, 0.313612085685, 0.249778816793], [ 0.37455508194 , 0.313612752875, 0.249779019816], [ 0.225444435446, 0.311390365662, 0.749780769337], [ 0.325445407046, 0.311384594754, 0.749780896576], [ 0.225804119313, 0.43548982909 , 0.250224195648], [ 0.325802639607, 0.435493354359, 0.250224298476], [ 0.274196588206, 0.439508468304, 0.750222820413], [ 0.374196770725, 0.439508143955, 0.750223593979], [ 0.274555191827, 0.438612085633, 0.249778816789], [ 0.374555081892, 0.438612752766, 0.249779019818], [ 0.225444435299, 0.436390365657, 0.749780769342], [ 0.325445406922, 0.436384594673, 0.749780896569], [ 0.225804119368, 0.560489829112, 0.25022419564 ], [ 0.325802639633, 0.56049335434 , 0.250224298476], [ 0.274196588309, 0.564508468269, 0.750222820412], [ 0.374196770648, 0.564508143896, 0.750223593989], [ 0.27455519162 , 0.563612085583, 0.249778816789], [ 0.374555081986, 0.563612752868, 0.249779019824], [ 0.225444435408, 0.561390365599, 0.749780769339], [ 0.32544540689 , 0.56138459467 , 0.749780896572], [ 0.225804119412, 0.685489829139, 0.250224195637], [ 0.325802639505, 0.685493354307, 0.250224298476], [ 0.274196588226, 0.689508468284, 0.750222820424], [ 0.374196770652, 0.689508143834, 0.750223593978], [ 0.274555191768, 0.688612085579, 0.249778816793], [ 0.374555081979, 0.688612752925, 0.249779019818], [ 0.225444435247, 0.686390365487, 0.749780769337], [ 0.325445407069, 0.686384594786, 0.749780896572], [ 0.225804119237, 0.810489829099, 0.25022419564 ], [ 0.325802639587, 0.810493354289, 0.250224298472], [ 0.274196588141, 0.814508468263, 0.750222820416], [ 0.372610622858, 0.818130676768, 0.750223593886], [ 0.274555191881, 0.813612085762, 0.249778816789], [ 0.372968933915, 0.817235285652, 0.249779019723], [ 0.225444435509, 0.811390365604, 0.749780769339], [ 0.325445406932, 0.811384594786, 0.749780896569], [ 0.225804119224, 0.93548982911 , 0.25022419564 ], [ 0.324216491772, 0.939115887232, 0.250224298387], [ 0.274196588269, 0.939508468274, 0.750222820408], [ 0.372610622807, 0.943130676802, 0.750223593888], [ 0.274555191694, 0.938612085594, 0.249778816785], [ 0.372968933998, 0.942235285676, 0.249779019723], [ 0.225444435498, 0.93639036565 , 0.749780769337], [ 0.323859258882, 0.940007127512, 0.749780896481], [ 0.425804119321, 0.060489829051, 0.250224195616], [ 0.525802639568, 0.060493354321, 0.250224298453], [ 0.474196588221, 0.064508468257, 0.75022282044 ], [ 0.574196770741, 0.064508143936, 0.750223593999], [ 0.474555191698, 0.063612085761, 0.249778816815], [ 0.574555081853, 0.063612752819, 0.249779019835], [ 0.425444435401, 0.06139036565 , 0.749780769299], [ 0.525445407006, 0.061384594741, 0.74978089655 ], [ 0.42580411935 , 0.185489829062, 0.250224195617], [ 0.525802639647, 0.185493354361, 0.25022429845 ], [ 0.474196588256, 0.189508468283, 0.75022282044 ], [ 0.574196770696, 0.189508143921, 0.750223594002], [ 0.474555191738, 0.18861208561 , 0.249778816816], [ 0.574555081893, 0.188612752824, 0.249779019838], [ 0.425444435327, 0.186390365698, 0.749780769301], [ 0.525445406892, 0.186384594617, 0.749780896545], [ 0.425804119406, 0.3104898291 , 0.250224195612], [ 0.525802639583, 0.310493354339, 0.250224298452], [ 0.474196588301, 0.314508468266, 0.750222820443], [ 0.572610622725, 0.318130676763, 0.750223593906], [ 0.474555191664, 0.313612085596, 0.249778816819], [ 0.572968934124, 0.317235285738, 0.249779019746], [ 0.425444435304, 0.311390365584, 0.749780769298], [ 0.525445406916, 0.311384594758, 0.749780896546], [ 0.425804119384, 0.435489829103, 0.250224195615], [ 0.524216491627, 0.439115887196, 0.250224298351], [ 0.474196588214, 0.439508468301, 0.750222820449], [ 0.572610622736, 0.443130676767, 0.750223593906], [ 0.474555191747, 0.438612085684, 0.249778816821], [ 0.572968933992, 0.442235285652, 0.249779019744], [ 0.42544443532 , 0.436390365577, 0.749780769301], [ 0.52385925913 , 0.440007127565, 0.749780896448], [ 0.425804119322, 0.560489829072, 0.250224195612], [ 0.524216491679, 0.564115887186, 0.250224298353], [ 0.472610440321, 0.568131001096, 0.750222820351], [ 0.574196770615, 0.564508143944, 0.750223594003], [ 0.472969043822, 0.567234618587, 0.249778816723], [ 0.574555082036, 0.563612752813, 0.249779019834], [ 0.425444435367, 0.561390365736, 0.7497807693 ], [ 0.523859258968, 0.565007127594, 0.749780896453], [ 0.424217971469, 0.689112361932, 0.25022419552 ], [ 0.525802639526, 0.685493354409, 0.250224298443], [ 0.472610440376, 0.693131001131, 0.750222820355], [ 0.574196770607, 0.689508143982, 0.750223594 ], [ 0.472969043761, 0.692234618446, 0.249778816721], [ 0.574555082015, 0.688612752734, 0.249779019833], [ 0.423858287377, 0.690012898491, 0.749780769209], [ 0.525445407044, 0.686384594648, 0.749780896547], [ 0.424217971508, 0.814112361973, 0.250224195524], [ 0.525802639518, 0.810493354367, 0.25022429845 ], [ 0.474196588241, 0.814508468276, 0.750222820443], [ 0.574196770585, 0.814508143933, 0.750223594005], [ 0.474555191769, 0.813612085643, 0.249778816814], [ 0.57455508198 , 0.813612752817, 0.249779019832], [ 0.423858287354, 0.815012898423, 0.749780769213], [ 0.52544540702 , 0.811384594653, 0.749780896552], [ 0.425804119351, 0.935489829086, 0.250224195618], [ 0.525802639515, 0.935493354343, 0.250224298452], [ 0.474196588197, 0.939508468287, 0.750222820442], [ 0.574196770576, 0.93950814394 , 0.750223593999], [ 0.474555191796, 0.93861208562 , 0.249778816816], [ 0.574555082114, 0.938612752814, 0.249779019831], [ 0.425444435369, 0.936390365634, 0.749780769303], [ 0.525445406983, 0.936384594727, 0.749780896553], [ 0.625804119404, 0.060489829092, 0.25022419561 ], [ 0.724216491665, 0.064115887172, 0.250224298367], [ 0.672610440321, 0.068131001117, 0.75022282035 ], [ 0.774196770718, 0.06450814383 , 0.750223593972], [ 0.672969043906, 0.067234618506, 0.249778816727], [ 0.774555081911, 0.06361275292 , 0.249779019815], [ 0.625444435258, 0.061390365609, 0.7497807693 ], [ 0.723859259025, 0.06500712759 , 0.749780896455], [ 0.624217971415, 0.189112361953, 0.250224195515], [ 0.725802639601, 0.185493354314, 0.250224298461], [ 0.672610440316, 0.19313100112 , 0.750222820344], [ 0.774196770669, 0.189508143888, 0.750223593976], [ 0.67296904379 , 0.192234618512, 0.249778816727], [ 0.774555081968, 0.188612752828, 0.249779019819], [ 0.623858287523, 0.190012898519, 0.749780769202], [ 0.725445406956, 0.186384594722, 0.749780896546], [ 0.624217971426, 0.314112361933, 0.250224195514], [ 0.725802639574, 0.310493354319, 0.250224298459], [ 0.674196588262, 0.314508468225, 0.750222820441], [ 0.774196770693, 0.314508143864, 0.750223593976], [ 0.674555191758, 0.313612085677, 0.249778816821], [ 0.774555081841, 0.313612752879, 0.249779019817], [ 0.623858287372, 0.315012898496, 0.749780769201], [ 0.725445406976, 0.311384594744, 0.749780896544], [ 0.625804119333, 0.435489829081, 0.250224195613], [ 0.725802639575, 0.435493354326, 0.250224298457], [ 0.67419658824 , 0.439508468252, 0.750222820439], [ 0.774196770646, 0.439508143887, 0.75022359398 ], [ 0.67455519178 , 0.438612085685, 0.249778816819], [ 0.77455508207 , 0.438612752828, 0.249779019817], [ 0.625444435396, 0.436390365642, 0.749780769301], [ 0.725445406879, 0.436384594737, 0.749780896546], [ 0.625804119331, 0.560489829104, 0.250224195607], [ 0.725802639544, 0.560493354347, 0.250224298457], [ 0.674196588252, 0.564508468259, 0.750222820439], [ 0.774196770668, 0.564508143877, 0.750223593979], [ 0.674555191685, 0.563612085632, 0.249778816813], [ 0.774555081846, 0.56361275287 , 0.249779019814], [ 0.625444435387, 0.561390365622, 0.749780769299], [ 0.725445407079, 0.561384594687, 0.74978089655 ], [ 0.625804119331, 0.685489829105, 0.250224195608], [ 0.725802639551, 0.685493354318, 0.250224298461], [ 0.674196588198, 0.689508468259, 0.750222820442], [ 0.774196770671, 0.689508143914, 0.750223593981], [ 0.674555191887, 0.68861208566 , 0.249778816813], [ 0.77455508201 , 0.688612752836, 0.249779019812], [ 0.625444435323, 0.686390365573, 0.749780769305], [ 0.725445406892, 0.686384594766, 0.749780896555], [ 0.625804119269, 0.810489829086, 0.250224195607], [ 0.725802639593, 0.810493354396, 0.250224298456], [ 0.674196588227, 0.814508468288, 0.750222820437], [ 0.774196770742, 0.814508143977, 0.750223593975], [ 0.67455519171 , 0.813612085652, 0.249778816811], [ 0.774555081886, 0.813612752796, 0.249779019812], [ 0.625444435533, 0.811390365655, 0.749780769303], [ 0.725445406964, 0.811384594634, 0.749780896551], [ 0.62580411938 , 0.935489829138, 0.250224195604], [ 0.725802639602, 0.935493354391, 0.250224298466], [ 0.674196588278, 0.939508468315, 0.750222820439], [ 0.774196770741, 0.939508143928, 0.75022359398 ], [ 0.674555191696, 0.938612085501, 0.249778816814], [ 0.774555081879, 0.938612752821, 0.249779019817], [ 0.625444435299, 0.936390365553, 0.749780769297], [ 0.725445406994, 0.936384594595, 0.749780896555], [ 0.82580411933 , 0.060489829056, 0.250224195637], [ 0.92580263951 , 0.060493354362, 0.250224298488], [ 0.87419658822 , 0.064508468263, 0.750222820414], [ 0.974196770787, 0.064508143881, 0.750223593947], [ 0.874555191771, 0.063612085588, 0.249778816789], [ 0.974555081743, 0.063612752839, 0.249779019766], [ 0.825444435361, 0.061390365716, 0.749780769321], [ 0.92544540719 , 0.061384594586, 0.749780896593], [ 0.825804119341, 0.185489829114, 0.250224195641], [ 0.925802639612, 0.185493354287, 0.250224298491], [ 0.874196588214, 0.189508468222, 0.750222820408], [ 0.974196770789, 0.189508143816, 0.750223593953], [ 0.874555191949, 0.188612085589, 0.249778816792], [ 0.974555081948, 0.188612752912, 0.249779019767], [ 0.825444435301, 0.186390365575, 0.749780769322], [ 0.925445406866, 0.186384594694, 0.749780896593], [ 0.825804119324, 0.310489829045, 0.250224195643], [ 0.925802639589, 0.310493354298, 0.250224298487], [ 0.87419658827 , 0.314508468206, 0.750222820412], [ 0.974196770784, 0.314508143793, 0.750223593946], [ 0.874555191695, 0.313612085634, 0.24977881679 ], [ 0.974555081765, 0.313612752939, 0.249779019763], [ 0.825444435468, 0.311390365689, 0.749780769324], [ 0.925445407078, 0.311384594709, 0.749780896592], [ 0.825804119358, 0.435489829072, 0.250224195639], [ 0.925802639622, 0.435493354301, 0.250224298493], [ 0.874196588242, 0.439508468221, 0.750222820404], [ 0.974196770808, 0.439508143855, 0.750223593952], [ 0.874555191865, 0.438612085646, 0.249778816786], [ 0.974555081882, 0.438612752898, 0.249779019762], [ 0.825444435265, 0.436390365628, 0.749780769325], [ 0.925445406851, 0.436384594751, 0.749780896596], [ 0.825804119348, 0.560489829069, 0.250224195642], [ 0.925802639653, 0.560493354364, 0.250224298491], [ 0.874196588267, 0.564508468282, 0.750222820408], [ 0.974196770803, 0.564508143896, 0.750223593948], [ 0.874555191709, 0.563612085594, 0.249778816785], [ 0.974555081787, 0.563612752837, 0.24977901976 ], [ 0.825444435434, 0.561390365647, 0.749780769329], [ 0.925445406932, 0.56138459467 , 0.749780896597], [ 0.825804119414, 0.685489829106, 0.250224195632], [ 0.925802639663, 0.685493354352, 0.250224298495], [ 0.87419658832 , 0.689508468287, 0.750222820404], [ 0.974196770663, 0.689508143903, 0.750223593958], [ 0.874555191638, 0.688612085609, 0.249778816783], [ 0.974555082011, 0.688612752866, 0.249779019763], [ 0.825444435298, 0.686390365592, 0.749780769323], [ 0.925445406833, 0.686384594672, 0.749780896603], [ 0.825804119468, 0.810489829125, 0.250224195636], [ 0.92580263952 , 0.810493354354, 0.250224298492], [ 0.874196588264, 0.814508468328, 0.750222820418], [ 0.974196770542, 0.814508143889, 0.750223593949], [ 0.874555191661, 0.813612085562, 0.249778816786], [ 0.974555082 , 0.813612752859, 0.249779019761], [ 0.82544443519 , 0.811390365614, 0.749780769326], [ 0.925445407113, 0.811384594687, 0.749780896602], [ 0.825804119379, 0.935489829082, 0.250224195634], [ 0.925802639499, 0.935493354289, 0.250224298489], [ 0.874196588197, 0.939508468246, 0.750222820411], [ 0.974196770634, 0.939508143898, 0.750223593952], [ 0.87455519183 , 0.938612085747, 0.249778816786], [ 0.974555082073, 0.93861275287 , 0.249779019764], [ 0.825444435293, 0.936390365655, 0.749780769324], [ 0.925445406988, 0.936384594776, 0.749780896598]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [56.4265235345, -3.10699534158e-05, -1.24564342177e-07]*Angstrom vector_b = [22.5705975248, 23.9490414949, -4.94026058748e-08]*Angstrom vector_c = [1.04653469319e-08, -2.56941818831e-08, 5.72564849298]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.026605192642, 0.05848711979 , 0.250168597221], [ 0.126604082623, 0.05848976379 , 0.250168674355], [ 0.073395352784, 0.066511577845, 0.750167565789], [ 0.173395489467, 0.066511334655, 0.750168145941], [ 0.074112214988, 0.064719516658, 0.249834562778], [ 0.174112132848, 0.064720016953, 0.249834715029], [ 0.025887519752, 0.060282296555, 0.749836027226], [ 0.125888248702, 0.060277968321, 0.749836122664], [ 0.026605192612, 0.183487119783, 0.250168597222], [ 0.12660408269 , 0.183489763781, 0.250168674358], [ 0.073395352763, 0.191511577814, 0.750167565781], [ 0.173395489567, 0.191511334647, 0.750168145944], [ 0.074112215134, 0.189719516652, 0.249834562773], [ 0.174112132762, 0.189720016958, 0.249834715029], [ 0.025887519685, 0.185282296562, 0.749836027226], [ 0.12588824858 , 0.185277968264, 0.749836122665], [ 0.026605192623, 0.308487119769, 0.250168597225], [ 0.126604082711, 0.308489763782, 0.250168674362], [ 0.073395352812, 0.316511577808, 0.75016756578 ], [ 0.173395489544, 0.316511334598, 0.750168145942], [ 0.074112215036, 0.314719516574, 0.249834562775], [ 0.174112132761, 0.314720017028, 0.249834715029], [ 0.025887519787, 0.310282296557, 0.749836027229], [ 0.12588824859 , 0.310277968262, 0.749836122667], [ 0.02660519264 , 0.4334871198 , 0.250168597224], [ 0.126604082672, 0.433489763769, 0.250168674361], [ 0.073395352779, 0.441511577821, 0.750167565778], [ 0.173395489508, 0.441511334568, 0.750168145943], [ 0.074112215107, 0.439719516576, 0.249834562773], [ 0.174112132861, 0.439720017048, 0.249834715029], [ 0.025887519729, 0.435282296454, 0.749836027229], [ 0.125888248584, 0.435277968306, 0.749836122667], [ 0.026605192585, 0.558487119784, 0.250168597222], [ 0.126604082635, 0.558489763753, 0.250168674359], [ 0.073395352729, 0.56651157783 , 0.750167565783], [ 0.173395489545, 0.566511334572, 0.750168145946], [ 0.074112215106, 0.564719516628, 0.249834562772], [ 0.174112132714, 0.564720017054, 0.249834715029], [ 0.025887519831, 0.560282296498, 0.74983602723 ], [ 0.125888248698, 0.560277968339, 0.749836122668], [ 0.026605192489, 0.683487119814, 0.250168597219], [ 0.126604082714, 0.683489763801, 0.250168674355], [ 0.073395352696, 0.69151157785 , 0.750167565782], [ 0.173395489607, 0.691511334658, 0.750168145947], [ 0.074112215232, 0.689719516619, 0.24983456277 ], [ 0.174112132784, 0.689720016957, 0.249834715032], [ 0.025887519868, 0.685282296494, 0.74983602723 ], [ 0.125888248486, 0.685277968288, 0.749836122665], [ 0.026605192514, 0.808487119828, 0.250168597219], [ 0.12660408276 , 0.808489763822, 0.250168674355], [ 0.073395352809, 0.816511577884, 0.750167565785], [ 0.17339548957 , 0.816511334651, 0.750168145953], [ 0.07411221494 , 0.814719516565, 0.249834562773], [ 0.174112132725, 0.814720016947, 0.249834715037], [ 0.025887519931, 0.810282296507, 0.749836027228], [ 0.125888248561, 0.810277968232, 0.749836122664], [ 0.026605192655, 0.933487119823, 0.250168597218], [ 0.126604082721, 0.933489763767, 0.250168674357], [ 0.073395352819, 0.941511577834, 0.750167565788], [ 0.173395489432, 0.941511334599, 0.75016814595 ], [ 0.074112215021, 0.939719516634, 0.249834562777], [ 0.174112132922, 0.939720017043, 0.249834715034], [ 0.025887519622, 0.935282296515, 0.749836027225], [ 0.125888248514, 0.93527796833 , 0.749836122664], [ 0.226605192566, 0.058487119865, 0.250168597218], [ 0.326604082713, 0.058489763787, 0.250168674347], [ 0.273395352814, 0.066511577862, 0.75016756579 ], [ 0.373395489553, 0.066511334566, 0.750168145964], [ 0.27411221501 , 0.064719516534, 0.249834562798], [ 0.374112132772, 0.064720017044, 0.249834715067], [ 0.225887519832, 0.060282296372, 0.749836027211], [ 0.325888248568, 0.060277968332, 0.749836122635], [ 0.22660519257 , 0.183487119835, 0.250168597221], [ 0.326604082686, 0.183489763757, 0.250168674347], [ 0.273395352727, 0.191511577859, 0.750167565786], [ 0.373395489534, 0.191511334551, 0.750168145963], [ 0.274112215141, 0.189719516637, 0.2498345628 ], [ 0.374112132815, 0.18972001704 , 0.249834715067], [ 0.225887519809, 0.185282296447, 0.749836027211], [ 0.325888248562, 0.185277968323, 0.749836122634], [ 0.226605192512, 0.30848711981 , 0.250168597219], [ 0.326604082683, 0.308489763753, 0.250168674348], [ 0.273395352736, 0.316511577844, 0.750167565786], [ 0.373395489577, 0.316511334585, 0.750168145965], [ 0.274112215058, 0.314719516638, 0.249834562799], [ 0.374112132738, 0.314720017051, 0.249834715067], [ 0.225887519918, 0.310282296504, 0.749836027208], [ 0.325888248613, 0.310277968345, 0.749836122637], [ 0.22660519252 , 0.433487119816, 0.250168597219], [ 0.326604082735, 0.433489763793, 0.250168674339], [ 0.273395352737, 0.441511577857, 0.750167565792], [ 0.373395489622, 0.441511334621, 0.750168145967], [ 0.274112215158, 0.439719516598, 0.249834562797], [ 0.374112132701, 0.439720016968, 0.249834715068], [ 0.225887519807, 0.435282296502, 0.749836027211], [ 0.325888248519, 0.435277968284, 0.749836122632], [ 0.226605192562, 0.558487119832, 0.250168597212], [ 0.326604082755, 0.558489763779, 0.25016867434 ], [ 0.273395352816, 0.566511577831, 0.750167565791], [ 0.373395489564, 0.566511334578, 0.750168145974], [ 0.274112215002, 0.56471951656 , 0.249834562797], [ 0.374112132771, 0.564720017044, 0.249834715073], [ 0.225887519889, 0.560282296458, 0.749836027209], [ 0.325888248495, 0.560277968282, 0.749836122634], [ 0.226605192595, 0.683487119853, 0.25016859721 ], [ 0.32660408266 , 0.683489763755, 0.250168674339], [ 0.273395352754, 0.691511577843, 0.750167565801], [ 0.373395489568, 0.69151133453 , 0.750168145966], [ 0.274112215112, 0.689719516557, 0.2498345628 ], [ 0.374112132766, 0.689720017087, 0.249834715068], [ 0.225887519768, 0.685282296374, 0.749836027207], [ 0.325888248629, 0.685277968369, 0.749836122634], [ 0.226605192465, 0.808487119823, 0.250168597213], [ 0.326604082722, 0.80848976374 , 0.250168674336], [ 0.273395352691, 0.816511577826, 0.750167565794], [ 0.370223193823, 0.823756400308, 0.750168145781], [ 0.274112215198, 0.814719516694, 0.249834562796], [ 0.37093983682 , 0.82196508271 , 0.24983471488 ], [ 0.225887519964, 0.810282296461, 0.749836027209], [ 0.325888248527, 0.810277968368, 0.749836122631], [ 0.226605192456, 0.933487119831, 0.250168597212], [ 0.32343178696 , 0.940734829525, 0.250168674156], [ 0.273395352788, 0.941511577833, 0.750167565788], [ 0.370223193785, 0.948756400333, 0.750168145782], [ 0.274112215058, 0.939719516566, 0.249834562794], [ 0.370939836883, 0.946965082728, 0.249834714881], [ 0.225887519956, 0.935282296495, 0.749836027208], [ 0.322715952591, 0.94252303399 , 0.749836122449], [ 0.426605192527, 0.058487119784, 0.250168597194], [ 0.526604082707, 0.058489763764, 0.250168674322], [ 0.473395352749, 0.066511577822, 0.750167565812], [ 0.573395489634, 0.066511334608, 0.750168145982], [ 0.474112215061, 0.064719516694, 0.249834562816], [ 0.574112132671, 0.064720017008, 0.249834715081], [ 0.425887519886, 0.060282296494, 0.749836027179], [ 0.525888248583, 0.060277968335, 0.749836122617], [ 0.426605192548, 0.183487119795, 0.250168597195], [ 0.526604082766, 0.183489763795, 0.25016867432 ], [ 0.473395352776, 0.191511577842, 0.750167565812], [ 0.573395489601, 0.191511334596, 0.750168145984], [ 0.474112215091, 0.189719516581, 0.249834562817], [ 0.574112132701, 0.189720017012, 0.249834715083], [ 0.425887519829, 0.185282296532, 0.749836027181], [ 0.525888248496, 0.185277968242, 0.749836122614], [ 0.426605192591, 0.308487119824, 0.250168597191], [ 0.526604082719, 0.308489763778, 0.250168674321], [ 0.47339535281 , 0.316511577829, 0.750167565815], [ 0.570223193722, 0.323756400307, 0.750168145795], [ 0.474112215035, 0.314719516569, 0.249834562819], [ 0.570939836974, 0.321965082777, 0.249834714898], [ 0.42588751981 , 0.310282296446, 0.749836027178], [ 0.525888248514, 0.310277968348, 0.749836122614], [ 0.426605192575, 0.433487119826, 0.250168597194], [ 0.523431786851, 0.4407348295 , 0.250168674129], [ 0.473395352745, 0.441511577856, 0.750167565819], [ 0.57022319373 , 0.448756400309, 0.750168145795], [ 0.474112215096, 0.439719516636, 0.24983456282 ], [ 0.570939836876, 0.446965082713, 0.249834714896], [ 0.425887519822, 0.435282296441, 0.749836027181], [ 0.522715952775, 0.442523034033, 0.749836122424], [ 0.426605192528, 0.558487119803, 0.250168597191], [ 0.52343178689 , 0.565734829493, 0.250168674131], [ 0.470223056924, 0.573756643531, 0.750167565629], [ 0.57339548954 , 0.566511334611, 0.750168145985], [ 0.470939919253, 0.571964582392, 0.249834562631], [ 0.574112132811, 0.564720017003, 0.24983471508 ], [ 0.425887519857, 0.56028229656 , 0.74983602718 ], [ 0.522715952653, 0.567523034054, 0.749836122428], [ 0.423432896738, 0.690732185527, 0.250168597006], [ 0.526604082676, 0.683489763829, 0.250168674315], [ 0.470223056967, 0.698756643555, 0.750167565632], [ 0.573395489534, 0.691511334638, 0.750168145982], [ 0.470939919208, 0.696964582285, 0.249834562629], [ 0.574112132796, 0.689720016942, 0.249834715079], [ 0.422715223965, 0.692527362205, 0.749836026995], [ 0.525888248612, 0.685277968264, 0.749836122615], [ 0.423432896767, 0.815732185556, 0.250168597009], [ 0.52660408267 , 0.808489763796, 0.25016867432 ], [ 0.473395352766, 0.816511577833, 0.750167565815], [ 0.573395489518, 0.816511334602, 0.750168145986], [ 0.474112215117, 0.814719516603, 0.249834562815], [ 0.574112132769, 0.814720017005, 0.249834715079], [ 0.422715223949, 0.817527362153, 0.749836026998], [ 0.525888248596, 0.810277968267, 0.749836122619], [ 0.42660519255 , 0.933487119809, 0.250168597196], [ 0.526604082667, 0.933489763778, 0.250168674322], [ 0.473395352732, 0.941511577843, 0.750167565814], [ 0.57339548951 , 0.941511334609, 0.750168145982], [ 0.474112215136, 0.939719516586, 0.249834562817], [ 0.574112132868, 0.939720017004, 0.249834715078], [ 0.425887519862, 0.935282296481, 0.749836027182], [ 0.525888248567, 0.935277968323, 0.749836122619], [ 0.62660519259 , 0.058487119817, 0.25016859719 ], [ 0.72343178688 , 0.065734829482, 0.250168674141], [ 0.670223056925, 0.073756643547, 0.750167565629], [ 0.773395489617, 0.066511334526, 0.750168145961], [ 0.670939919315, 0.071964582332, 0.249834562634], [ 0.774112132715, 0.064720017084, 0.249834715066], [ 0.625887519775, 0.060282296465, 0.74983602718 ], [ 0.722715952696, 0.067523034051, 0.749836122429], [ 0.623432896698, 0.190732185543, 0.250168597002], [ 0.726604082732, 0.183489763758, 0.250168674328], [ 0.670223056921, 0.198756643549, 0.750167565624], [ 0.773395489579, 0.19151133457 , 0.750168145965], [ 0.670939919229, 0.196964582336, 0.249834562634], [ 0.774112132758, 0.189720017015, 0.249834715069], [ 0.622715224073, 0.192527362226, 0.74983602699 ], [ 0.725888248545, 0.18527796832 , 0.749836122614], [ 0.623432896705, 0.315732185527, 0.250168597002], [ 0.72660408271 , 0.308489763762, 0.250168674327], [ 0.67339535278 , 0.316511577797, 0.750167565813], [ 0.773395489598, 0.31651133455 , 0.750168145964], [ 0.674112215106, 0.314719516631, 0.24983456282 ], [ 0.774112132664, 0.314720017052, 0.249834715068], [ 0.622715223961, 0.317527362209, 0.749836026989], [ 0.72588824856 , 0.310277968337, 0.749836122613], [ 0.626605192536, 0.433487119809, 0.250168597192], [ 0.726604082712, 0.433489763766, 0.250168674325], [ 0.673395352764, 0.441511577816, 0.750167565812], [ 0.773395489564, 0.441511334566, 0.750168145967], [ 0.674112215123, 0.439719516636, 0.249834562819], [ 0.774112132837, 0.439720017013, 0.249834715067], [ 0.62588751988 , 0.43528229649 , 0.74983602718 ], [ 0.725888248488, 0.435277968332, 0.749836122614], [ 0.626605192535, 0.558487119824, 0.250168597188], [ 0.72660408269 , 0.558489763781, 0.250168674325], [ 0.673395352774, 0.56651157782 , 0.750167565812], [ 0.773395489581, 0.566511334559, 0.750168145967], [ 0.674112215053, 0.564719516595, 0.249834562815], [ 0.774112132668, 0.564720017044, 0.249834715065], [ 0.625887519874, 0.560282296474, 0.749836027179], [ 0.725888248639, 0.560277968292, 0.749836122617], [ 0.626605192535, 0.683487119823, 0.250168597189], [ 0.726604082696, 0.683489763759, 0.250168674328], [ 0.673395352734, 0.69151157782 , 0.750167565814], [ 0.773395489583, 0.691511334589, 0.750168145968], [ 0.674112215204, 0.689719516616, 0.249834562814], [ 0.77411213279 , 0.689720017019, 0.249834715064], [ 0.625887519827, 0.685282296436, 0.749836027183], [ 0.725888248499, 0.685277968351, 0.749836122621], [ 0.62660519249 , 0.80848711981 , 0.250168597188], [ 0.726604082727, 0.808489763819, 0.250168674325], [ 0.673395352755, 0.816511577844, 0.75016756581 ], [ 0.773395489636, 0.816511334637, 0.750168145964], [ 0.67411221507 , 0.814719516611, 0.249834562813], [ 0.774112132696, 0.81472001699 , 0.249834715064], [ 0.625887519984, 0.810282296497, 0.749836027182], [ 0.725888248551, 0.810277968253, 0.749836122618], [ 0.626605192572, 0.933487119851, 0.250168597185], [ 0.726604082733, 0.933489763817, 0.250168674332], [ 0.673395352793, 0.941511577866, 0.750167565812], [ 0.773395489635, 0.9415113346 , 0.750168145967], [ 0.674112215058, 0.939719516499, 0.249834562815], [ 0.774112132691, 0.93972001701 , 0.249834715067], [ 0.625887519807, 0.935282296422, 0.749836027178], [ 0.725888248572, 0.935277968225, 0.749836122621], [ 0.826605192533, 0.058487119789, 0.25016859721 ], [ 0.926604082662, 0.058489763795, 0.250168674348], [ 0.873395352748, 0.066511577825, 0.750167565793], [ 0.973395489668, 0.066511334564, 0.750168145943], [ 0.874112215116, 0.064719516565, 0.249834562797], [ 0.97411213259 , 0.064720017024, 0.249834715029], [ 0.825887519854, 0.060282296545, 0.749836027196], [ 0.925888248721, 0.06027796822 , 0.749836122649], [ 0.826605192541, 0.183487119833, 0.250168597213], [ 0.92660408274 , 0.183489763738, 0.250168674351], [ 0.873395352745, 0.191511577794, 0.750167565788], [ 0.973395489672, 0.191511334514, 0.750168145947], [ 0.874112215249, 0.189719516565, 0.249834562799], [ 0.974112132744, 0.189720017076, 0.24983471503 ], [ 0.825887519809, 0.18528229644 , 0.749836027196], [ 0.925888248478, 0.185277968301, 0.74983612265 ], [ 0.826605192529, 0.308487119781, 0.250168597215], [ 0.926604082724, 0.308489763745, 0.250168674348], [ 0.873395352788, 0.31651157778 , 0.750167565792], [ 0.97339548967 , 0.316511334496, 0.750168145942], [ 0.87411221506 , 0.314719516596, 0.249834562797], [ 0.974112132606, 0.314720017096, 0.249834715027], [ 0.825887519934, 0.310282296525, 0.749836027198], [ 0.925888248637, 0.31027796831 , 0.749836122649], [ 0.826605192557, 0.433487119799, 0.250168597212], [ 0.92660408275 , 0.433489763746, 0.250168674352], [ 0.873395352768, 0.441511577791, 0.750167565785], [ 0.973395489687, 0.441511334544, 0.750168145947], [ 0.874112215187, 0.439719516604, 0.249834562794], [ 0.974112132694, 0.439720017066, 0.249834715026], [ 0.825887519783, 0.435282296477, 0.749836027198], [ 0.925888248467, 0.43527796834 , 0.749836122652], [ 0.82660519255 , 0.558487119796, 0.250168597214], [ 0.926604082773, 0.558489763794, 0.250168674351], [ 0.873395352786, 0.566511577839, 0.750167565788], [ 0.973395489681, 0.566511334577, 0.750168145943], [ 0.874112215069, 0.564719516567, 0.249834562793], [ 0.974112132621, 0.564720017022, 0.249834715025], [ 0.825887519909, 0.560282296491, 0.749836027201], [ 0.925888248527, 0.56027796828 , 0.749836122652], [ 0.826605192599, 0.683487119825, 0.250168597207], [ 0.926604082779, 0.683489763787, 0.250168674354], [ 0.873395352825, 0.691511577844, 0.750167565785], [ 0.973395489576, 0.691511334582, 0.750168145951], [ 0.874112215014, 0.68971951658 , 0.249834562792], [ 0.97411213279 , 0.689720017045, 0.249834715027], [ 0.825887519806, 0.68528229645 , 0.749836027197], [ 0.925888248452, 0.685277968284, 0.749836122657], [ 0.826605192638, 0.808487119841, 0.25016859721 ], [ 0.926604082671, 0.808489763789, 0.250168674351], [ 0.873395352782, 0.816511577875, 0.750167565796], [ 0.973395489484, 0.816511334571, 0.750168145944], [ 0.874112215032, 0.814719516545, 0.249834562794], [ 0.974112132782, 0.814720017039, 0.249834715025], [ 0.825887519724, 0.810282296468, 0.749836027199], [ 0.925888248662, 0.810277968296, 0.749836122656], [ 0.826605192571, 0.933487119809, 0.250168597208], [ 0.926604082655, 0.93348976374 , 0.250168674349], [ 0.873395352732, 0.941511577813, 0.750167565791], [ 0.973395489553, 0.941511334577, 0.750168145947], [ 0.874112215159, 0.939719516683, 0.249834562794], [ 0.974112132837, 0.939720017048, 0.249834715028], [ 0.825887519802, 0.9352822965 , 0.749836027198], [ 0.925888248569, 0.935277968362, 0.749836122653]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [55.9233184484, -2.12020030767e-05, -1.75730217234e-07]*Angstrom vector_b = [22.3693196792, 24.4363866583, -2.46655132528e-08]*Angstrom vector_c = [1.65892485405e-08, -2.72946591184e-08, 5.71550292908]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.02740626581 , 0.056484410524, 0.250112998791], [ 0.127405525792, 0.056486173224, 0.250113050214], [ 0.072594117303, 0.0685146874 , 0.750112311169], [ 0.172594208419, 0.068514525307, 0.750112697938], [ 0.073669238374, 0.065826947601, 0.249890308791], [ 0.173669183609, 0.065827281157, 0.249890410292], [ 0.026330604278, 0.059174227383, 0.74989128509 ], [ 0.126331090238, 0.059171341919, 0.749891348716], [ 0.027406265792, 0.181484410518, 0.250112998791], [ 0.127405525838, 0.181486173216, 0.250113050216], [ 0.072594117292, 0.193514687378, 0.750112311164], [ 0.172594208485, 0.193514525301, 0.75011269794 ], [ 0.073669238473, 0.190826947595, 0.249890308789], [ 0.173669183553, 0.190827281161, 0.249890410293], [ 0.026330604234, 0.184174227385, 0.749891285091], [ 0.126331090159, 0.184171341878, 0.749891348717], [ 0.027406265801, 0.306484410507, 0.250112998794], [ 0.127405525851, 0.306486173216, 0.250113050218], [ 0.072594117323, 0.318514687375, 0.750112311164], [ 0.172594208467, 0.318514525272, 0.750112697938], [ 0.073669238407, 0.315826947544, 0.249890308789], [ 0.173669183551, 0.31582728121 , 0.249890410292], [ 0.026330604303, 0.309174227379, 0.749891285093], [ 0.126331090165, 0.309171341877, 0.749891348718], [ 0.027406265812, 0.431484410528, 0.250112998792], [ 0.127405525823, 0.43148617321 , 0.250113050218], [ 0.072594117299, 0.443514687387, 0.750112311162], [ 0.172594208442, 0.443514525253, 0.750112697938], [ 0.073669238454, 0.440826947548, 0.249890308788], [ 0.173669183618, 0.440827281226, 0.249890410293], [ 0.026330604264, 0.434174227312, 0.749891285092], [ 0.126331090161, 0.43417134191 , 0.749891348718], [ 0.027406265772, 0.556484410519, 0.250112998792], [ 0.127405525797, 0.556486173201, 0.250113050216], [ 0.072594117264, 0.568514687392, 0.750112311166], [ 0.172594208466, 0.568514525254, 0.75011269794 ], [ 0.073669238454, 0.565826947585, 0.249890308788], [ 0.173669183519, 0.565827281229, 0.249890410293], [ 0.026330604331, 0.559174227344, 0.749891285093], [ 0.126331090237, 0.559171341934, 0.749891348718], [ 0.027406265707, 0.681484410541, 0.25011299879 ], [ 0.127405525849, 0.681486173233, 0.250113050213], [ 0.072594117242, 0.693514687405, 0.750112311164], [ 0.172594208509, 0.693514525312, 0.750112697941], [ 0.073669238538, 0.690826947579, 0.249890308786], [ 0.173669183565, 0.690827281165, 0.249890410294], [ 0.026330604355, 0.684174227342, 0.749891285093], [ 0.126331090095, 0.6841713419 , 0.749891348716], [ 0.027406265723, 0.806484410549, 0.25011299879 ], [ 0.12740552588 , 0.806486173246, 0.250113050213], [ 0.072594117318, 0.818514687428, 0.750112311167], [ 0.172594208484, 0.818514525307, 0.750112697946], [ 0.073669238343, 0.815826947542, 0.249890308788], [ 0.173669183525, 0.815827281157, 0.249890410298], [ 0.026330604398, 0.809174227351, 0.749891285091], [ 0.126331090144, 0.809171341862, 0.749891348716], [ 0.027406265817, 0.931484410546, 0.250112998789], [ 0.127405525855, 0.93148617321 , 0.250113050214], [ 0.072594117324, 0.943514687395, 0.750112311168], [ 0.172594208394, 0.943514525271, 0.750112697943], [ 0.073669238397, 0.940826947587, 0.249890308791], [ 0.173669183657, 0.940827281219, 0.249890410295], [ 0.026330604192, 0.934174227357, 0.74989128509 ], [ 0.126331090112, 0.934171341927, 0.749891348716], [ 0.227406265762, 0.056484410572, 0.250112998789], [ 0.327405525851, 0.056486173219, 0.250113050208], [ 0.272594117323, 0.068514687411, 0.75011231117 ], [ 0.372594208473, 0.068514525248, 0.750112697952], [ 0.273669238391, 0.065826947516, 0.249890308805], [ 0.37366918356 , 0.065827281219, 0.249890410318], [ 0.226330604333, 0.059174227256, 0.749891285081], [ 0.326331090153, 0.059171341923, 0.749891348697], [ 0.227406265764, 0.18148441055 , 0.250112998791], [ 0.327405525831, 0.1814861732 , 0.250113050208], [ 0.272594117264, 0.19351468741 , 0.750112311167], [ 0.372594208459, 0.19351452524 , 0.750112697952], [ 0.273669238479, 0.190826947588, 0.249890308806], [ 0.373669183587, 0.190827281219, 0.249890410317], [ 0.226330604319, 0.184174227306, 0.749891285081], [ 0.326331090148, 0.184171341919, 0.749891348695], [ 0.227406265723, 0.306484410535, 0.250112998789], [ 0.327405525829, 0.306486173199, 0.250113050209], [ 0.272594117268, 0.318514687402, 0.750112311168], [ 0.372594208488, 0.318514525263, 0.750112697953], [ 0.273669238422, 0.31582694759 , 0.249890308806], [ 0.373669183535, 0.315827281226, 0.249890410317], [ 0.226330604391, 0.309174227346, 0.749891285078], [ 0.326331090181, 0.309171341936, 0.749891348697], [ 0.227406265727, 0.431484410541, 0.250112998789], [ 0.327405525864, 0.431486173228, 0.250113050203], [ 0.272594117269, 0.443514687411, 0.750112311172], [ 0.372594208519, 0.443514525288, 0.750112697954], [ 0.273669238488, 0.440826947564, 0.249890308804], [ 0.37366918351 , 0.44082728117 , 0.249890410319], [ 0.226330604316, 0.434174227347, 0.749891285081], [ 0.326331090117, 0.434171341896, 0.749891348694], [ 0.227406265755, 0.556484410553, 0.250112998785], [ 0.327405525878, 0.556486173218, 0.250113050203], [ 0.272594117322, 0.568514687394, 0.750112311171], [ 0.372594208481, 0.568514525259, 0.75011269796 ], [ 0.273669238383, 0.565826947538, 0.249890308804], [ 0.373669183556, 0.565827281221, 0.249890410321], [ 0.22633060437 , 0.559174227318, 0.749891285079], [ 0.3263310901 , 0.559171341893, 0.749891348695], [ 0.227406265779, 0.681484410566, 0.250112998784], [ 0.327405525814, 0.681486173202, 0.250113050203], [ 0.272594117281, 0.693514687402, 0.750112311177], [ 0.372594208484, 0.693514525227, 0.750112697954], [ 0.273669238457, 0.690826947536, 0.249890308806], [ 0.373669183554, 0.690827281248, 0.249890410319], [ 0.226330604288, 0.68417422726 , 0.749891285078], [ 0.326331090189, 0.684171341951, 0.749891348695], [ 0.227406265692, 0.806484410548, 0.250112998785], [ 0.327405525856, 0.806486173192, 0.250113050201], [ 0.27259411724 , 0.81851468739 , 0.750112311173], [ 0.367835764787, 0.829382123848, 0.750112697675], [ 0.273669238514, 0.815826947625, 0.249890308804], [ 0.368910739724, 0.826694879768, 0.249890410038], [ 0.226330604418, 0.809174227319, 0.749891285079], [ 0.326331090122, 0.80917134195 , 0.749891348694], [ 0.227406265687, 0.931484410551, 0.250112998785], [ 0.322647082149, 0.942353771818, 0.250113049926], [ 0.272594117306, 0.943514687391, 0.750112311169], [ 0.367835764762, 0.954382123863, 0.750112697676], [ 0.273669238423, 0.940826947538, 0.249890308802], [ 0.368910739768, 0.951694879779, 0.249890410038], [ 0.226330604414, 0.93417422734 , 0.749891285078], [ 0.321572646299, 0.945038940469, 0.749891348417], [ 0.427406265734, 0.056484410518, 0.250112998773], [ 0.527405525845, 0.056486173206, 0.250113050192], [ 0.472594117277, 0.068514687387, 0.750112311185], [ 0.572594208528, 0.068514525279, 0.750112697964], [ 0.473669238425, 0.065826947626, 0.249890308817], [ 0.57366918349 , 0.065827281198, 0.249890410327], [ 0.42633060437 , 0.059174227339, 0.749891285059], [ 0.526331090159, 0.059171341928, 0.749891348685], [ 0.427406265747, 0.181484410527, 0.250112998774], [ 0.527405525885, 0.181486173229, 0.25011305019 ], [ 0.472594117295, 0.193514687402, 0.750112311185], [ 0.572594208506, 0.193514525271, 0.750112697966], [ 0.473669238443, 0.190826947551, 0.249890308817], [ 0.573669183509, 0.190827281199, 0.249890410329], [ 0.42633060433 , 0.184174227365, 0.74989128506 ], [ 0.526331090101, 0.184171341867, 0.749891348682], [ 0.427406265775, 0.306484410547, 0.250112998771], [ 0.527405525854, 0.306486173218, 0.250113050191], [ 0.472594117319, 0.318514687393, 0.750112311186], [ 0.567835764719, 0.32938212385 , 0.750112697685], [ 0.473669238405, 0.315826947543, 0.249890308819], [ 0.568910739824, 0.326694879816, 0.249890410049], [ 0.426330604317, 0.309174227309, 0.749891285059], [ 0.526331090112, 0.309171341937, 0.749891348683], [ 0.427406265765, 0.431484410549, 0.250112998772], [ 0.522647082075, 0.442353771805, 0.250113049908], [ 0.472594117275, 0.44351468741 , 0.75011231119 ], [ 0.567835764724, 0.454382123851, 0.750112697685], [ 0.473669238446, 0.440826947587, 0.24989030882 ], [ 0.568910739759, 0.451694879773, 0.249890410049], [ 0.426330604325, 0.434174227304, 0.74989128506 ], [ 0.521572646419, 0.4450389405 , 0.749891348401], [ 0.427406265734, 0.556484410534, 0.250112998771], [ 0.5226470821 , 0.567353771799, 0.250113049908], [ 0.467835673528, 0.579382285965, 0.750112310908], [ 0.572594208465, 0.568514525277, 0.750112697966], [ 0.468910794684, 0.576694546197, 0.249890308538], [ 0.573669183585, 0.565827281192, 0.249890410327], [ 0.426330604348, 0.559174227384, 0.749891285059], [ 0.521572646339, 0.570038940514, 0.749891348403], [ 0.422647822007, 0.692352009122, 0.250112998492], [ 0.527405525825, 0.681486173248, 0.250113050186], [ 0.467835673557, 0.704382285979, 0.75011231091 ], [ 0.572594208462, 0.693514525293, 0.750112697965], [ 0.468910794656, 0.701694546124, 0.249890308537], [ 0.573669183577, 0.69082728115 , 0.249890410326], [ 0.421572160553, 0.69504182592 , 0.749891284781], [ 0.526331090181, 0.68417134188 , 0.749891348683], [ 0.422647822027, 0.817352009139, 0.250112998494], [ 0.527405525822, 0.806486173224, 0.25011305019 ], [ 0.47259411729 , 0.818514687391, 0.750112311186], [ 0.57259420845 , 0.818514525271, 0.750112697968], [ 0.473669238464, 0.815826947562, 0.249890308817], [ 0.573669183559, 0.815827281193, 0.249890410325], [ 0.421572160545, 0.820041825883, 0.749891284783], [ 0.526331090171, 0.80917134188 , 0.749891348685], [ 0.42740626575 , 0.931484410533, 0.250112998774], [ 0.52740552582 , 0.931486173214, 0.250113050191], [ 0.472594117267, 0.943514687398, 0.750112311186], [ 0.572594208445, 0.943514525279, 0.750112697964], [ 0.473669238477, 0.940826947553, 0.249890308817], [ 0.573669183623, 0.940827281195, 0.249890410325], [ 0.426330604356, 0.934174227328, 0.749891285061], [ 0.526331090152, 0.934171341918, 0.749891348686], [ 0.627406265776, 0.056484410543, 0.25011299877 ], [ 0.722647082094, 0.067353771791, 0.250113049916], [ 0.667835673529, 0.079382285976, 0.750112310907], [ 0.772594208516, 0.068514525223, 0.750112697951], [ 0.668910794724, 0.076694546157, 0.24989030854 ], [ 0.77366918352 , 0.065827281247, 0.249890410317], [ 0.626330604293, 0.05917422732 , 0.749891285059], [ 0.721572646366, 0.070038940511, 0.749891348404], [ 0.622647821981, 0.192352009132, 0.25011299849 ], [ 0.727405525862, 0.181486173203, 0.250113050196], [ 0.667835673526, 0.204382285977, 0.750112310904], [ 0.77259420849 , 0.193514525251, 0.750112697953], [ 0.668910794667, 0.20169454616 , 0.24989030854 ], [ 0.773669183549, 0.190827281202, 0.249890410319], [ 0.621572160624, 0.195041825934, 0.749891284777], [ 0.726331090134, 0.184171341919, 0.749891348683], [ 0.622647821985, 0.317352009121, 0.250112998489], [ 0.727405525847, 0.306486173206, 0.250113050194], [ 0.672594117299, 0.31851468737 , 0.750112311186], [ 0.772594208503, 0.318514525237, 0.750112697953], [ 0.673669238453, 0.315826947584, 0.24989030882 ], [ 0.773669183488, 0.315827281226, 0.249890410318], [ 0.62157216055 , 0.320041825923, 0.749891284777], [ 0.726331090145, 0.309171341931, 0.749891348681], [ 0.627406265738, 0.431484410536, 0.250112998772], [ 0.727405525848, 0.431486173207, 0.250113050194], [ 0.672594117288, 0.443514687381, 0.750112311184], [ 0.772594208482, 0.443514525246, 0.750112697955], [ 0.673669238467, 0.440826947586, 0.249890308819], [ 0.773669183603, 0.440827281197, 0.249890410318], [ 0.626330604364, 0.434174227337, 0.74989128506 ], [ 0.726331090098, 0.434171341926, 0.749891348683], [ 0.627406265738, 0.556484410545, 0.250112998768], [ 0.727405525836, 0.556486173214, 0.250113050194], [ 0.672594117296, 0.568514687381, 0.750112311184], [ 0.772594208495, 0.568514525241, 0.750112697954], [ 0.673669238422, 0.565826947557, 0.249890308816], [ 0.773669183491, 0.565827281217, 0.249890410317], [ 0.626330604362, 0.559174227326, 0.749891285059], [ 0.7263310902 , 0.559171341897, 0.749891348685], [ 0.62740626574 , 0.681484410542, 0.250112998769], [ 0.727405525841, 0.681486173199, 0.250113050196], [ 0.672594117269, 0.693514687382, 0.750112311186], [ 0.772594208496, 0.693514525263, 0.750112697956], [ 0.673669238522, 0.690826947571, 0.249890308816], [ 0.773669183569, 0.690827281203, 0.249890410315], [ 0.626330604332, 0.684174227298, 0.749891285062], [ 0.726331090105, 0.684171341935, 0.749891348687], [ 0.62740626571 , 0.806484410533, 0.250112998768], [ 0.727405525861, 0.806486173241, 0.250113050193], [ 0.672594117283, 0.818514687401, 0.750112311184], [ 0.772594208529, 0.818514525298, 0.750112697952], [ 0.673669238429, 0.81582694757 , 0.249890308815], [ 0.773669183505, 0.815827281185, 0.249890410315], [ 0.626330604436, 0.809174227339, 0.749891285061], [ 0.726331090137, 0.809171341872, 0.749891348685], [ 0.627406265765, 0.931484410563, 0.250112998767], [ 0.727405525864, 0.931486173242, 0.250113050198], [ 0.672594117308, 0.943514687417, 0.750112311184], [ 0.772594208528, 0.943514525273, 0.750112697955], [ 0.67366923842 , 0.940826947496, 0.249890308817], [ 0.773669183502, 0.940827281198, 0.249890410318], [ 0.626330604315, 0.934174227291, 0.749891285058], [ 0.726331090151, 0.934171341855, 0.749891348687], [ 0.827406265737, 0.056484410523, 0.250112998784], [ 0.927405525815, 0.056486173227, 0.250113050209], [ 0.872594117277, 0.068514687388, 0.750112311172], [ 0.97259420855 , 0.068514525248, 0.750112697938], [ 0.87366923846 , 0.065826947541, 0.249890308804], [ 0.973669183436, 0.065827281208, 0.249890410293], [ 0.826330604346, 0.059174227375, 0.74989128507 ], [ 0.926331090251, 0.059171341854, 0.749891348706], [ 0.827406265742, 0.181484410552, 0.250112998786], [ 0.927405525867, 0.18148617319 , 0.25011305021 ], [ 0.872594117275, 0.193514687366, 0.750112311169], [ 0.972594208554, 0.193514525213, 0.750112697942], [ 0.87366923855 , 0.19082694754 , 0.249890308805], [ 0.973669183539, 0.190827281241, 0.249890410293], [ 0.826330604317, 0.184174227305, 0.749891285071], [ 0.926331090089, 0.184171341907, 0.749891348706], [ 0.827406265735, 0.306484410516, 0.250112998786], [ 0.92740552586 , 0.306486173193, 0.250113050208], [ 0.872594117306, 0.318514687355, 0.750112311171], [ 0.972594208555, 0.3185145252 , 0.750112697938], [ 0.873669238424, 0.315826947559, 0.249890308805], [ 0.973669183448, 0.315827281252, 0.249890410291], [ 0.826330604401, 0.309174227361, 0.749891285071], [ 0.926331090195, 0.30917134191 , 0.749891348705], [ 0.827406265755, 0.431484410527, 0.250112998784], [ 0.927405525879, 0.431486173192, 0.250113050212], [ 0.872594117295, 0.443514687362, 0.750112311167], [ 0.972594208565, 0.443514525233, 0.750112697941], [ 0.873669238508, 0.440826947563, 0.249890308803], [ 0.973669183505, 0.440827281233, 0.249890410291], [ 0.8263306043 , 0.434174227327, 0.749891285072], [ 0.926331090082, 0.434171341929, 0.749891348707], [ 0.827406265752, 0.556484410524, 0.250112998786], [ 0.927405525892, 0.556486173225, 0.25011305021 ], [ 0.872594117306, 0.568514687395, 0.750112311169], [ 0.97259420856 , 0.568514525257, 0.750112697939], [ 0.873669238428, 0.565826947539, 0.249890308802], [ 0.973669183456, 0.565827281207, 0.249890410289], [ 0.826330604385, 0.559174227334, 0.749891285074], [ 0.926331090121, 0.559171341891, 0.749891348708], [ 0.827406265784, 0.681484410545, 0.250112998781], [ 0.927405525894, 0.681486173223, 0.250113050212], [ 0.872594117331, 0.693514687402, 0.750112311167], [ 0.972594208488, 0.69351452526 , 0.750112697944], [ 0.873669238391, 0.69082694755 , 0.249890308801], [ 0.973669183569, 0.690827281223, 0.249890410291], [ 0.826330604314, 0.684174227309, 0.749891285071], [ 0.92633109007 , 0.684171341895, 0.749891348711], [ 0.827406265809, 0.806484410558, 0.250112998783], [ 0.927405525821, 0.806486173224, 0.250113050211], [ 0.872594117301, 0.818514687421, 0.750112311174], [ 0.972594208427, 0.818514525252, 0.75011269794 ], [ 0.873669238403, 0.815826947527, 0.249890308803], [ 0.973669183565, 0.81582728122 , 0.24989041029 ], [ 0.826330604258, 0.809174227323, 0.749891285073], [ 0.926331090212, 0.809171341904, 0.749891348711], [ 0.827406265762, 0.931484410537, 0.250112998782], [ 0.92740552581 , 0.93148617319 , 0.25011305021 ], [ 0.872594117266, 0.943514687379, 0.75011231117 ], [ 0.972594208473, 0.943514525257, 0.750112697941], [ 0.873669238489, 0.94082694762 , 0.249890308803], [ 0.973669183602, 0.940827281225, 0.249890410291], [ 0.82633060431 , 0.934174227344, 0.749891285071], [ 0.92633109015 , 0.934171341949, 0.749891348709]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [55.4201133623, -1.13340527377e-05, -2.2689609229e-07]*Angstrom vector_b = [22.1680418337, 24.9237318216, 7.157936914e-11]*Angstrom vector_c = [2.27131501491e-08, -2.88951363536e-08, 5.70535736519]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.028207338978, 0.054481701259, 0.25005740036 ], [ 0.12820696896 , 0.054482582659, 0.250057426072], [ 0.071792881823, 0.070517796956, 0.75005705655 ], [ 0.171792927371, 0.070517715958, 0.750057249934], [ 0.073226261761, 0.066934378545, 0.249946054805], [ 0.173226234371, 0.066934545362, 0.249946105556], [ 0.026773688803, 0.05806615821 , 0.749946542955], [ 0.126773931774, 0.058064715517, 0.749946574767], [ 0.028207338972, 0.179481701254, 0.250057400361], [ 0.128206968985, 0.179482582651, 0.250057426073], [ 0.07179288182 , 0.195517796943, 0.750057056547], [ 0.171792927403, 0.195517715956, 0.750057249935], [ 0.073226261811, 0.191934378539, 0.249946054804], [ 0.173226234343, 0.191934545365, 0.249946105556], [ 0.026773688782, 0.183066158208, 0.749946542955], [ 0.126773931737, 0.183064715493, 0.749946574768], [ 0.028207338979, 0.304481701245, 0.250057400362], [ 0.12820696899 , 0.304482582651, 0.250057426074], [ 0.071792881834, 0.320517796943, 0.750057056547], [ 0.171792927391, 0.320517715945, 0.750057249934], [ 0.073226261778, 0.316934378515, 0.249946054804], [ 0.173226234342, 0.316934545393, 0.249946105556], [ 0.026773688818, 0.308066158202, 0.749946542956], [ 0.126773931741, 0.308064715493, 0.749946574768], [ 0.028207338983, 0.429481701257, 0.250057400361], [ 0.128206968973, 0.42948258265 , 0.250057426074], [ 0.071792881818, 0.445517796952, 0.750057056546], [ 0.171792927375, 0.445517715937, 0.750057249934], [ 0.0732262618 , 0.441934378521, 0.249946054804], [ 0.173226234374, 0.441934545404, 0.249946105556], [ 0.026773688798, 0.433066158169, 0.749946542956], [ 0.126773931737, 0.433064715514, 0.749946574768], [ 0.02820733896 , 0.554481701255, 0.250057400361], [ 0.128206968958, 0.554482582648, 0.250057426073], [ 0.071792881799, 0.570517796955, 0.750057056548], [ 0.171792927388, 0.570517715937, 0.750057249935], [ 0.073226261801, 0.566934378541, 0.249946054803], [ 0.173226234325, 0.566934545405, 0.249946105556], [ 0.02677368883 , 0.558066158189, 0.749946542956], [ 0.126773931775, 0.558064715528, 0.749946574769], [ 0.028207338925, 0.679481701267, 0.25005740036 ], [ 0.128206968984, 0.679482582664, 0.250057426072], [ 0.071792881787, 0.695517796961, 0.750057056547], [ 0.17179292741 , 0.695517715966, 0.750057249936], [ 0.073226261844, 0.691934378538, 0.249946054803], [ 0.173226234347, 0.691934545372, 0.249946105557], [ 0.026773688843, 0.683066158191, 0.749946542956], [ 0.126773931704, 0.683064715511, 0.749946574768], [ 0.028207338933, 0.804481701271, 0.25005740036 ], [ 0.128206969001, 0.804482582671, 0.250057426072], [ 0.071792881826, 0.820517796973, 0.750057056548], [ 0.171792927399, 0.820517715964, 0.750057249938], [ 0.073226261746, 0.81693437852 , 0.249946054804], [ 0.173226234326, 0.816934545368, 0.249946105558], [ 0.026773688865, 0.808066158195, 0.749946542955], [ 0.126773931728, 0.808064715492, 0.749946574767], [ 0.02820733898 , 0.92948170127 , 0.250057400359], [ 0.12820696899 , 0.929482582654, 0.250057426072], [ 0.07179288183 , 0.945517796956, 0.750057056549], [ 0.171792927357, 0.945517715944, 0.750057249937], [ 0.073226261772, 0.941934378541, 0.249946054805], [ 0.173226234392, 0.941934545396, 0.249946105557], [ 0.026773688761, 0.933066158198, 0.749946542954], [ 0.12677393171 , 0.933064715524, 0.749946574767], [ 0.228207338957, 0.054481701278, 0.250057400359], [ 0.328206968989, 0.05448258265 , 0.250057426069], [ 0.271792881833, 0.070517796959, 0.75005705655 ], [ 0.371792927393, 0.070517715931, 0.750057249941], [ 0.273226261773, 0.066934378499, 0.249946054812], [ 0.373226234349, 0.066934545395, 0.249946105568], [ 0.226773688835, 0.058066158139, 0.74994654295 ], [ 0.326773931737, 0.058064715515, 0.749946574758], [ 0.228207338957, 0.179481701266, 0.25005740036 ], [ 0.328206968977, 0.179482582644, 0.250057426069], [ 0.2717928818 , 0.195517796962, 0.750057056549], [ 0.371792927384, 0.19551771593 , 0.750057249941], [ 0.273226261816, 0.191934378538, 0.249946054813], [ 0.37322623436 , 0.191934545398, 0.249946105568], [ 0.226773688828, 0.183066158164, 0.74994654295 ], [ 0.326773931733, 0.183064715516, 0.749946574757], [ 0.228207338934, 0.304481701261, 0.25005740036 ], [ 0.328206968974, 0.304482582646, 0.250057426069], [ 0.271792881799, 0.32051779696 , 0.750057056549], [ 0.371792927399, 0.320517715942, 0.750057249942], [ 0.273226261787, 0.316934378543, 0.249946054812], [ 0.373226234333, 0.316934545402, 0.249946105568], [ 0.226773688863, 0.308066158188, 0.749946542949], [ 0.326773931748, 0.308064715527, 0.749946574758], [ 0.228207338934, 0.429481701267, 0.25005740036 ], [ 0.328206968992, 0.429482582662, 0.250057426066], [ 0.2717928818 , 0.445517796964, 0.750057056551], [ 0.371792927416, 0.445517715954, 0.750057249942], [ 0.273226261819, 0.441934378529, 0.249946054812], [ 0.373226234319, 0.441934545372, 0.249946105569], [ 0.226773688824, 0.433066158192, 0.74994654295 ], [ 0.326773931714, 0.433064715507, 0.749946574757], [ 0.228207338949, 0.554481701273, 0.250057400357], [ 0.328206969 , 0.554482582657, 0.250057426067], [ 0.271792881829, 0.570517796956, 0.75005705655 ], [ 0.371792927397, 0.570517715941, 0.750057249945], [ 0.273226261765, 0.566934378515, 0.249946054812], [ 0.373226234341, 0.566934545397, 0.24994610557 ], [ 0.226773688851, 0.558066158177, 0.749946542949], [ 0.326773931705, 0.558064715505, 0.749946574757], [ 0.228207338962, 0.67948170128 , 0.250057400357], [ 0.328206968969, 0.67948258265 , 0.250057426066], [ 0.271792881809, 0.695517796961, 0.750057056554], [ 0.3717929274 , 0.695517715923, 0.750057249942], [ 0.273226261801, 0.691934378514, 0.249946054813], [ 0.373226234341, 0.69193454541 , 0.249946105569], [ 0.226773688809, 0.683066158147, 0.749946542948], [ 0.326773931749, 0.683064715534, 0.749946574757], [ 0.22820733892 , 0.804481701272, 0.250057400358], [ 0.328206968991, 0.804482582643, 0.250057426065], [ 0.27179288179 , 0.820517796953, 0.750057056551], [ 0.365448335752, 0.835007847389, 0.75005724957 ], [ 0.273226261831, 0.816934378557, 0.249946054811], [ 0.366881642628, 0.831424676826, 0.249946105195], [ 0.226773688873, 0.808066158176, 0.749946542949], [ 0.326773931717, 0.808064715532, 0.749946574756], [ 0.228207338919, 0.929481701272, 0.250057400357], [ 0.321862377338, 0.943972714112, 0.250057425695], [ 0.271792881825, 0.94551779695 , 0.750057056549], [ 0.365448335739, 0.960007847394, 0.75005724957 ], [ 0.273226261787, 0.94193437851 , 0.249946054811], [ 0.366881642653, 0.956424676831, 0.249946105196], [ 0.226773688872, 0.933066158185, 0.749946542949], [ 0.320429340008, 0.947554846947, 0.749946574385], [ 0.42820733894 , 0.054481701251, 0.250057400351], [ 0.528206968984, 0.054482582649, 0.250057426061], [ 0.471792881805, 0.070517796952, 0.750057056557], [ 0.571792927421, 0.070517715951, 0.750057249947], [ 0.473226261788, 0.066934378559, 0.249946054818], [ 0.573226234308, 0.066934545387, 0.249946105573], [ 0.426773688855, 0.058066158183, 0.749946542939], [ 0.526773931736, 0.058064715522, 0.749946574752], [ 0.428207338945, 0.17948170126 , 0.250057400352], [ 0.528206969004, 0.179482582663, 0.25005742606 ], [ 0.471792881815, 0.195517796961, 0.750057056557], [ 0.571792927411, 0.195517715946, 0.750057249948], [ 0.473226261796, 0.191934378522, 0.249946054818], [ 0.573226234317, 0.191934545387, 0.249946105574], [ 0.426773688832, 0.183066158199, 0.74994654294 ], [ 0.526773931705, 0.183064715492, 0.749946574751], [ 0.42820733896 , 0.304481701271, 0.25005740035 ], [ 0.52820696899 , 0.304482582657, 0.25005742606 ], [ 0.471792881828, 0.320517796956, 0.750057056558], [ 0.565448335716, 0.335007847394, 0.750057249574], [ 0.473226261776, 0.316934378516, 0.249946054819], [ 0.566881642674, 0.331424676855, 0.249946105201], [ 0.426773688823, 0.308066158171, 0.749946542939], [ 0.52677393171 , 0.308064715527, 0.749946574751], [ 0.428207338956, 0.429481701272, 0.250057400351], [ 0.521862377299, 0.443972714109, 0.250057425686], [ 0.471792881806, 0.445517796965, 0.75005705656 ], [ 0.565448335718, 0.460007847394, 0.750057249574], [ 0.473226261795, 0.441934378539, 0.249946054819], [ 0.566881642643, 0.456424676833, 0.249946105201], [ 0.426773688827, 0.433066158168, 0.74994654294 ], [ 0.520429340063, 0.447554846967, 0.749946574377], [ 0.42820733894 , 0.554481701265, 0.25005740035 ], [ 0.52186237731 , 0.568972714106, 0.250057425686], [ 0.465448290132, 0.5850079284 , 0.750057056186], [ 0.57179292739 , 0.570517715944, 0.750057249948], [ 0.466881670115, 0.581424510003, 0.249946054446], [ 0.57322623436 , 0.566934545382, 0.249946105573], [ 0.426773688838, 0.558066158208, 0.749946542939], [ 0.520429340025, 0.572554846975, 0.749946574378], [ 0.421862747276, 0.693971832718, 0.250057399978], [ 0.528206968975, 0.679482582668, 0.250057426058], [ 0.465448290147, 0.710007928404, 0.750057056187], [ 0.571792927389, 0.695517715949, 0.750057249947], [ 0.466881670104, 0.706424509963, 0.249946054445], [ 0.573226234358, 0.691934545358, 0.249946105572], [ 0.420429097141, 0.697556289634, 0.749946542567], [ 0.526773931749, 0.683064715496, 0.749946574751], [ 0.421862747287, 0.818971832722, 0.250057399979], [ 0.528206968974, 0.804482582653, 0.25005742606 ], [ 0.471792881815, 0.820517796948, 0.750057056558], [ 0.571792927383, 0.82051771594 , 0.750057249949], [ 0.473226261812, 0.816934378522, 0.249946054818], [ 0.573226234348, 0.816934545381, 0.249946105572], [ 0.420429097141, 0.822556289614, 0.749946542568], [ 0.526773931747, 0.808064715494, 0.749946574752], [ 0.428207338949, 0.929481701256, 0.250057400352], [ 0.528206968972, 0.929482582649, 0.250057426061], [ 0.471792881802, 0.945517796954, 0.750057056558], [ 0.571792927379, 0.945517715948, 0.750057249947], [ 0.473226261817, 0.941934378519, 0.249946054818], [ 0.573226234377, 0.941934545385, 0.249946105572], [ 0.426773688849, 0.933066158175, 0.74994654294 ], [ 0.526773931736, 0.933064715514, 0.749946574752], [ 0.628207338962, 0.054481701268, 0.25005740035 ], [ 0.721862377309, 0.068972714101, 0.25005742569 ], [ 0.665448290133, 0.085007928406, 0.750057056186], [ 0.771792927415, 0.070517715919, 0.75005724994 ], [ 0.666881670133, 0.081424509982, 0.249946054447], [ 0.773226234324, 0.066934545411, 0.249946105568], [ 0.62677368881 , 0.058066158176, 0.749946542939], [ 0.720429340037, 0.072554846972, 0.749946574378], [ 0.621862747264, 0.193971832721, 0.250057399977], [ 0.728206968993, 0.179482582647, 0.250057426063], [ 0.665448290131, 0.210007928405, 0.750057056184], [ 0.7717929274 , 0.195517715933, 0.750057249942], [ 0.666881670106, 0.206424509985, 0.249946054447], [ 0.773226234339, 0.191934545389, 0.249946105569], [ 0.620429097175, 0.197556289641, 0.749946542565], [ 0.726773931723, 0.183064715517, 0.749946574751], [ 0.621862747265, 0.318971832716, 0.250057399977], [ 0.728206968983, 0.304482582649, 0.250057426062], [ 0.671792881817, 0.320517796942, 0.750057056558], [ 0.771792927408, 0.320517715923, 0.750057249941], [ 0.673226261801, 0.316934378538, 0.249946054819], [ 0.773226234311, 0.316934545399, 0.249946105569], [ 0.620429097139, 0.322556289636, 0.749946542565], [ 0.726773931729, 0.308064715524, 0.74994657475 ], [ 0.628207338941, 0.429481701264, 0.250057400351], [ 0.728206968985, 0.429482582647, 0.250057426062], [ 0.671792881812, 0.445517796945, 0.750057056557], [ 0.7717929274 , 0.445517715925, 0.750057249942], [ 0.67322626181 , 0.441934378537, 0.249946054819], [ 0.77322623437 , 0.441934545382, 0.249946105568], [ 0.626773688848, 0.433066158185, 0.749946542939], [ 0.726773931707, 0.433064715521, 0.749946574751], [ 0.628207338942, 0.554481701265, 0.250057400349], [ 0.728206968982, 0.554482582648, 0.250057426062], [ 0.671792881818, 0.570517796942, 0.750057056557], [ 0.771792927408, 0.570517715923, 0.750057249942], [ 0.67322626179 , 0.56693437852 , 0.249946054818], [ 0.773226234313, 0.566934545391, 0.249946105568], [ 0.626773688849, 0.558066158178, 0.749946542939], [ 0.72677393176 , 0.558064715502, 0.749946574752], [ 0.628207338944, 0.67948170126 , 0.25005740035 ], [ 0.728206968986, 0.67948258264 , 0.250057426063], [ 0.671792881805, 0.695517796943, 0.750057056558], [ 0.771792927408, 0.695517715938, 0.750057249943], [ 0.673226261839, 0.691934378527, 0.249946054817], [ 0.773226234349, 0.691934545386, 0.249946105567], [ 0.626773688836, 0.683066158161, 0.74994654294 ], [ 0.726773931712, 0.68306471552 , 0.749946574753], [ 0.628207338931, 0.804481701257, 0.250057400349], [ 0.728206968995, 0.804482582664, 0.250057426062], [ 0.671792881811, 0.820517796957, 0.750057056557], [ 0.771792927423, 0.820517715958, 0.750057249941], [ 0.673226261789, 0.816934378529, 0.249946054817], [ 0.773226234315, 0.816934545379, 0.249946105567], [ 0.626773688887, 0.808066158181, 0.74994654294 ], [ 0.726773931724, 0.808064715491, 0.749946574752], [ 0.628207338957, 0.929481701276, 0.250057400348], [ 0.728206968995, 0.929482582668, 0.250057426064], [ 0.671792881823, 0.945517796968, 0.750057056557], [ 0.771792927422, 0.945517715945, 0.750057249942], [ 0.673226261782, 0.941934378494, 0.249946054818], [ 0.773226234314, 0.941934545387, 0.249946105568], [ 0.626773688823, 0.93306615816 , 0.749946542939], [ 0.726773931729, 0.933064715485, 0.749946574753], [ 0.82820733894 , 0.054481701256, 0.250057400357], [ 0.928206968967, 0.05448258266 , 0.250057426069], [ 0.871792881805, 0.07051779695 , 0.750057056551], [ 0.971792927431, 0.070517715931, 0.750057249934], [ 0.873226261805, 0.066934378518, 0.249946054812], [ 0.973226234283, 0.066934545393, 0.249946105556], [ 0.826773688839, 0.058066158204, 0.749946542945], [ 0.926773931782, 0.058064715488, 0.749946574762], [ 0.828207338942, 0.179481701271, 0.250057400358], [ 0.928206968995, 0.179482582641, 0.25005742607 ], [ 0.871792881806, 0.195517796938, 0.750057056549], [ 0.971792927437, 0.195517715911, 0.750057249936], [ 0.87322626185 , 0.191934378516, 0.249946054812], [ 0.973226234335, 0.191934545405, 0.249946105556], [ 0.826773688825, 0.18306615817 , 0.749946542945], [ 0.926773931701, 0.183064715514, 0.749946574763], [ 0.82820733894 , 0.304481701252, 0.250057400358], [ 0.928206968995, 0.30448258264 , 0.250057426069], [ 0.871792881824, 0.320517796929, 0.750057056551], [ 0.971792927441, 0.320517715903, 0.750057249934], [ 0.873226261789, 0.316934378521, 0.249946054812], [ 0.973226234289, 0.316934545409, 0.249946105555], [ 0.826773688867, 0.308066158197, 0.749946542945], [ 0.926773931754, 0.308064715511, 0.749946574762], [ 0.828207338954, 0.429481701254, 0.250057400357], [ 0.928206969007, 0.429482582637, 0.250057426071], [ 0.871792881821, 0.445517796932, 0.750057056548], [ 0.971792927444, 0.445517715922, 0.750057249936], [ 0.87322626183 , 0.441934378521, 0.249946054811], [ 0.973226234317, 0.441934545401, 0.249946105555], [ 0.826773688818, 0.433066158176, 0.749946542945], [ 0.926773931698, 0.433064715518, 0.749946574763], [ 0.828207338954, 0.554481701251, 0.250057400358], [ 0.928206969012, 0.554482582655, 0.25005742607 ], [ 0.871792881825, 0.570517796952, 0.750057056549], [ 0.971792927438, 0.570517715938, 0.750057249934], [ 0.873226261788, 0.566934378512, 0.24994605481 ], [ 0.97322623429 , 0.566934545392, 0.249946105554], [ 0.82677368886 , 0.558066158178, 0.749946542946], [ 0.926773931716, 0.558064715501, 0.749946574763], [ 0.828207338969, 0.679481701264, 0.250057400356], [ 0.92820696901 , 0.679482582658, 0.250057426071], [ 0.871792881836, 0.695517796959, 0.750057056548], [ 0.971792927401, 0.695517715939, 0.750057249937], [ 0.873226261767, 0.691934378521, 0.24994605481 ], [ 0.973226234348, 0.691934545402, 0.249946105555], [ 0.826773688822, 0.683066158167, 0.749946542945], [ 0.926773931689, 0.683064715507, 0.749946574765], [ 0.828207338979, 0.804481701274, 0.250057400357], [ 0.928206968972, 0.804482582659, 0.25005742607 ], [ 0.871792881819, 0.820517796968, 0.750057056552], [ 0.971792927369, 0.820517715934, 0.750057249935], [ 0.873226261774, 0.81693437851 , 0.249946054811], [ 0.973226234347, 0.8169345454 , 0.249946105554], [ 0.826773688792, 0.808066158177, 0.749946542946], [ 0.926773931761, 0.808064715513, 0.749946574765], [ 0.828207338954, 0.929481701264, 0.250057400356], [ 0.928206968966, 0.929482582641, 0.25005742607 ], [ 0.871792881801, 0.945517796946, 0.75005705655 ], [ 0.971792927392, 0.945517715936, 0.750057249936], [ 0.873226261818, 0.941934378556, 0.249946054811], [ 0.973226234366, 0.941934545403, 0.249946105555], [ 0.826773688819, 0.933066158189, 0.749946542945], [ 0.926773931731, 0.933064715535, 0.749946574764]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [53.9642254618, -9.91729614545e-06, -1.98534080754e-07]*Angstrom vector_b = [21.5856869212, 25.5991194695, 6.26319479975e-11]*Angstrom vector_c = [4.60818576305e-08, -5.32399580594e-08, 5.86206745402]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.02884809485 , 0.052879812776, 0.242728922596], [ 0.128847766493, 0.052880587804, 0.242726921043], [ 0.071152104716, 0.072119735253, 0.742727268828], [ 0.171152150396, 0.072119661258, 0.742727130113], [ 0.072406342045, 0.068984225009, 0.257276009791], [ 0.172406268614, 0.068984402557, 0.257275718596], [ 0.027593642408, 0.056016218762, 0.757276551855], [ 0.12759386432 , 0.056014951041, 0.757275888175], [ 0.028848094845, 0.177879812771, 0.242728922597], [ 0.128847766514, 0.177880587798, 0.242726921044], [ 0.071152104713, 0.197119735242, 0.742727268826], [ 0.171152150424, 0.197119661256, 0.742727130114], [ 0.07240634209 , 0.193984225003, 0.25727600979 ], [ 0.17240626859 , 0.193984402559, 0.257275718596], [ 0.027593642389, 0.181016218759, 0.757276551855], [ 0.127593864287, 0.181014951021, 0.757275888175], [ 0.028848094851, 0.302879812764, 0.242728922598], [ 0.128847766519, 0.302880587798, 0.242726921045], [ 0.071152104726, 0.322119735242, 0.742727268826], [ 0.171152150414, 0.322119661246, 0.742727130114], [ 0.07240634206 , 0.318984224982, 0.25727600979 ], [ 0.172406268589, 0.318984402584, 0.257275718596], [ 0.02759364242 , 0.306016218754, 0.757276551856], [ 0.127593864291, 0.306014951021, 0.757275888175], [ 0.028848094854, 0.427879812774, 0.242728922597], [ 0.128847766503, 0.427880587797, 0.242726921045], [ 0.071152104712, 0.44711973525 , 0.742727268825], [ 0.1711521504 , 0.447119661239, 0.742727130114], [ 0.07240634208 , 0.443984224988, 0.25727600979 ], [ 0.172406268617, 0.443984402594, 0.257275718596], [ 0.027593642403, 0.431016218726, 0.757276551856], [ 0.127593864288, 0.431014951039, 0.757275888175], [ 0.028848094834, 0.552879812772, 0.242728922597], [ 0.12884776649 , 0.552880587795, 0.242726921044], [ 0.071152104695, 0.572119735253, 0.742727268827], [ 0.171152150411, 0.572119661239, 0.742727130115], [ 0.07240634208 , 0.568984225006, 0.25727600979 ], [ 0.172406268574, 0.568984402595, 0.257275718596], [ 0.027593642431, 0.556016218743, 0.757276551856], [ 0.127593864321, 0.556014951051, 0.757275888176], [ 0.028848094804, 0.677879812783, 0.242728922596], [ 0.128847766513, 0.677880587809, 0.242726921043], [ 0.071152104685, 0.697119735258, 0.742727268826], [ 0.171152150431, 0.697119661265, 0.742727130115], [ 0.072406342118, 0.693984225003, 0.257276009789], [ 0.172406268594, 0.693984402566, 0.257275718597], [ 0.027593642443, 0.681016218744, 0.757276551856], [ 0.127593864259, 0.681014951036, 0.757275888175], [ 0.02884809481 , 0.802879812786, 0.242728922596], [ 0.128847766528, 0.802880587815, 0.242726921043], [ 0.071152104718, 0.822119735268, 0.742727268827], [ 0.171152150421, 0.822119661263, 0.742727130117], [ 0.072406342032, 0.818984224987, 0.25727600979 ], [ 0.172406268575, 0.818984402562, 0.257275718598], [ 0.027593642462, 0.806016218748, 0.757276551855], [ 0.127593864279, 0.80601495102 , 0.757275888175], [ 0.028848094852, 0.927879812785, 0.242728922596], [ 0.128847766518, 0.9278805878 , 0.242726921044], [ 0.071152104722, 0.947119735253, 0.742727268828], [ 0.171152150384, 0.947119661246, 0.742727130116], [ 0.072406342055, 0.943984225006, 0.257276009791], [ 0.172406268633, 0.943984402587, 0.257275718597], [ 0.027593642371, 0.931016218751, 0.757276551855], [ 0.127593864264, 0.931014951048, 0.757275888175], [ 0.228848094832, 0.052879812793, 0.242728922596], [ 0.328847766518, 0.052880587797, 0.242726921041], [ 0.271152104724, 0.072119735256, 0.742727268829], [ 0.371152150416, 0.072119661234, 0.74272713012 ], [ 0.272406342056, 0.068984224969, 0.257276009797], [ 0.372406268595, 0.068984402586, 0.257275718607], [ 0.227593642435, 0.056016218699, 0.757276551851], [ 0.327593864288, 0.056014951039, 0.757275888166], [ 0.228848094832, 0.177879812782, 0.242728922596], [ 0.328847766507, 0.177880587791, 0.242726921041], [ 0.271152104696, 0.197119735258, 0.742727268827], [ 0.371152150408, 0.197119661233, 0.74272713012 ], [ 0.272406342094, 0.193984225003, 0.257276009798], [ 0.372406268605, 0.193984402588, 0.257275718607], [ 0.22759364243 , 0.181016218721, 0.757276551851], [ 0.327593864284, 0.18101495104 , 0.757275888166], [ 0.228848094812, 0.302879812778, 0.242728922596], [ 0.328847766504, 0.302880587793, 0.242726921041], [ 0.271152104695, 0.322119735257, 0.742727268828], [ 0.371152150421, 0.322119661244, 0.74272713012 ], [ 0.272406342068, 0.318984225007, 0.257276009797], [ 0.372406268581, 0.318984402591, 0.257275718607], [ 0.22759364246 , 0.306016218742, 0.75727655185 ], [ 0.327593864297, 0.30601495105 , 0.757275888167], [ 0.228848094812, 0.427879812782, 0.242728922596], [ 0.32884776652 , 0.427880587807, 0.242726921039], [ 0.271152104696, 0.447119735261, 0.742727268829], [ 0.371152150436, 0.447119661255, 0.742727130121], [ 0.272406342097, 0.443984224995, 0.257276009797], [ 0.372406268569, 0.443984402566, 0.257275718607], [ 0.227593642426, 0.431016218746, 0.757276551851], [ 0.327593864268, 0.431014951032, 0.757275888165], [ 0.228848094825, 0.552879812788, 0.242728922594], [ 0.328847766528, 0.552880587803, 0.242726921039], [ 0.271152104721, 0.572119735253, 0.742727268829], [ 0.37115215042 , 0.572119661243, 0.742727130123], [ 0.272406342049, 0.568984224983, 0.257276009797], [ 0.372406268588, 0.568984402588, 0.257275718609], [ 0.22759364245 , 0.556016218732, 0.75727655185 ], [ 0.327593864259, 0.556014951031, 0.757275888166], [ 0.228848094836, 0.677879812794, 0.242728922593], [ 0.3288477665 , 0.677880587797, 0.242726921039], [ 0.271152104704, 0.697119735258, 0.742727268832], [ 0.371152150422, 0.697119661227, 0.742727130121], [ 0.27240634208 , 0.693984224982, 0.257276009798], [ 0.372406268588, 0.693984402599, 0.257275718607], [ 0.227593642413, 0.681016218706, 0.757276551849], [ 0.327593864298, 0.681014951056, 0.757275888166], [ 0.228848094799, 0.802879812787, 0.242728922594], [ 0.328847766519, 0.802880587791, 0.242726921038], [ 0.271152104687, 0.82211973525 , 0.74272726883 ], [ 0.36560063273 , 0.83479852626 , 0.742727129795], [ 0.272406342107, 0.818984225019, 0.257276009797], [ 0.366854750839, 0.831663267588, 0.257275718281], [ 0.227593642468, 0.806016218732, 0.75727655185 ], [ 0.32759386427 , 0.806014951055, 0.757275888165], [ 0.228848094798, 0.927879812787, 0.242728922594], [ 0.323296248823, 0.940559452826, 0.242726920713], [ 0.271152104718, 0.947119735248, 0.742727268828], [ 0.365600632719, 0.959798526264, 0.742727129795], [ 0.272406342069, 0.943984224978, 0.257276009796], [ 0.366854750861, 0.956663267592, 0.257275718281], [ 0.227593642468, 0.931016218739, 0.75727655185 ], [ 0.322042346525, 0.943693816043, 0.75727588784 ], [ 0.428848094817, 0.052879812769, 0.242728922589], [ 0.528847766513, 0.052880587796, 0.242726921034], [ 0.4711521047 , 0.07211973525 , 0.742727268835], [ 0.57115215044 , 0.072119661251, 0.742727130125], [ 0.47240634207 , 0.068984225021, 0.257276009802], [ 0.572406268559, 0.068984402578, 0.257275718611], [ 0.427593642453, 0.056016218737, 0.757276551841], [ 0.527593864287, 0.056014951045, 0.757275888161], [ 0.428848094821, 0.177879812776, 0.242728922589], [ 0.528847766531, 0.177880587808, 0.242726921033], [ 0.471152104709, 0.197119735257, 0.742727268835], [ 0.571152150431, 0.197119661247, 0.742727130126], [ 0.472406342076, 0.193984224989, 0.257276009803], [ 0.572406268567, 0.193984402579, 0.257275718612], [ 0.427593642433, 0.181016218752, 0.757276551842], [ 0.527593864259, 0.181014951019, 0.75727588816 ], [ 0.428848094834, 0.302879812786, 0.242728922588], [ 0.528847766518, 0.302880587803, 0.242726921033], [ 0.47115210472 , 0.322119735254, 0.742727268836], [ 0.565600632699, 0.334798526264, 0.742727129799], [ 0.472406342058, 0.318984224984, 0.257276009803], [ 0.56685475088 , 0.331663267613, 0.257275718286], [ 0.427593642425, 0.306016218727, 0.757276551841], [ 0.527593864264, 0.30601495105 , 0.75727588816 ], [ 0.428848094831, 0.427879812787, 0.242728922588], [ 0.523296248788, 0.440559452823, 0.242726920705], [ 0.471152104701, 0.447119735261, 0.742727268837], [ 0.5656006327 , 0.459798526264, 0.742727129799], [ 0.472406342076, 0.443984225003, 0.257276009804], [ 0.566854750852, 0.456663267594, 0.257275718285], [ 0.427593642428, 0.431016218724, 0.757276551842], [ 0.522042346573, 0.44369381606 , 0.757275887833], [ 0.428848094817, 0.552879812781, 0.242728922588], [ 0.523296248799, 0.565559452821, 0.242726920706], [ 0.465600586986, 0.584798600267, 0.74272726851 ], [ 0.571152150413, 0.572119661246, 0.742727130126], [ 0.466854824355, 0.581663090034, 0.257276009476], [ 0.572406268604, 0.568984402574, 0.257275718611], [ 0.427593642438, 0.55601621876 , 0.757276551841], [ 0.522042346539, 0.568693816067, 0.757275887834], [ 0.42329657711 , 0.690558677802, 0.242728922262], [ 0.528847766505, 0.677880587813, 0.242726921031], [ 0.465600587 , 0.70979860027 , 0.742727268511], [ 0.571152150413, 0.69711966125 , 0.742727130125], [ 0.466854824346, 0.70666309 , 0.257276009476], [ 0.572406268603, 0.693984402553, 0.257275718611], [ 0.422042124704, 0.693695083757, 0.757276551516], [ 0.527593864298, 0.681014951023, 0.75727588816 ], [ 0.42329657712 , 0.815558677806, 0.242728922263], [ 0.528847766505, 0.802880587799, 0.242726921033], [ 0.471152104709, 0.822119735246, 0.742727268836], [ 0.571152150407, 0.822119661242, 0.742727130127], [ 0.47240634209 , 0.818984224989, 0.257276009802], [ 0.572406268595, 0.818984402573, 0.25727571861 ], [ 0.422042124703, 0.818695083739, 0.757276551516], [ 0.527593864296, 0.806014951021, 0.757275888161], [ 0.428848094825, 0.927879812773, 0.242728922589], [ 0.528847766503, 0.927880587796, 0.242726921034], [ 0.471152104698, 0.947119735251, 0.742727268836], [ 0.571152150403, 0.947119661249, 0.742727130125], [ 0.472406342094, 0.943984224987, 0.257276009803], [ 0.572406268619, 0.943984402577, 0.25727571861 ], [ 0.427593642448, 0.931016218731, 0.757276551842], [ 0.527593864286, 0.931014951039, 0.757275888161], [ 0.628848094836, 0.052879812783, 0.242728922587], [ 0.723296248798, 0.065559452816, 0.242726920709], [ 0.665600586988, 0.084798600272, 0.74272726851 ], [ 0.771152150435, 0.072119661224, 0.742727130119], [ 0.666854824371, 0.081663090017, 0.257276009477], [ 0.772406268573, 0.0689844026 , 0.257275718607], [ 0.627593642413, 0.056016218732, 0.757276551841], [ 0.72204234655 , 0.068693816065, 0.757275887834], [ 0.6232965771 , 0.190558677805, 0.242728922261], [ 0.728847766521, 0.177880587794, 0.242726921035], [ 0.665600586985, 0.209798600271, 0.742727268508], [ 0.771152150422, 0.197119661236, 0.74272713012 ], [ 0.666854824347, 0.206663090019, 0.257276009477], [ 0.772406268587, 0.19398440258 , 0.257275718608], [ 0.622042124733, 0.193695083764, 0.757276551514], [ 0.727593864275, 0.181014951042, 0.75727588816 ], [ 0.623296577101, 0.3155586778 , 0.242728922261], [ 0.728847766513, 0.302880587796, 0.242726921035], [ 0.671152104711, 0.322119735241, 0.742727268835], [ 0.771152150429, 0.322119661228, 0.74272713012 ], [ 0.67240634208 , 0.318984225003, 0.257276009804], [ 0.772406268562, 0.318984402589, 0.257275718607], [ 0.622042124701, 0.318695083759, 0.757276551514], [ 0.727593864281, 0.306014951048, 0.75727588816 ], [ 0.628848094818, 0.42787981278 , 0.242728922588], [ 0.728847766514, 0.427880587794, 0.242726921035], [ 0.671152104706, 0.447119735243, 0.742727268835], [ 0.771152150422, 0.447119661229, 0.742727130121], [ 0.672406342088, 0.443984225002, 0.257276009803], [ 0.772406268614, 0.443984402574, 0.257275718607], [ 0.627593642447, 0.43101621874 , 0.757276551841], [ 0.727593864262, 0.431014951045, 0.75727588816 ], [ 0.628848094818, 0.552879812781, 0.242728922587], [ 0.728847766511, 0.552880587795, 0.242726921035], [ 0.671152104712, 0.572119735241, 0.742727268835], [ 0.771152150429, 0.572119661227, 0.742727130121], [ 0.672406342071, 0.568984224987, 0.257276009802], [ 0.772406268564, 0.568984402582, 0.257275718607], [ 0.627593642448, 0.556016218733, 0.757276551841], [ 0.727593864307, 0.556014951028, 0.757275888161], [ 0.628848094821, 0.677879812777, 0.242728922587], [ 0.728847766515, 0.677880587788, 0.242726921035], [ 0.6711521047 , 0.697119735242, 0.742727268836], [ 0.771152150429, 0.697119661241, 0.742727130121], [ 0.672406342114, 0.693984224993, 0.257276009802], [ 0.772406268595, 0.693984402578, 0.257275718606], [ 0.627593642437, 0.681016218718, 0.757276551842], [ 0.727593864265, 0.681014951044, 0.757275888162], [ 0.628848094809, 0.802879812774, 0.242728922587], [ 0.728847766523, 0.802880587809, 0.242726921034], [ 0.671152104706, 0.822119735254, 0.742727268835], [ 0.771152150442, 0.822119661258, 0.74272713012 ], [ 0.67240634207 , 0.818984224995, 0.257276009802], [ 0.772406268565, 0.818984402572, 0.257275718606], [ 0.627593642481, 0.806016218736, 0.757276551842], [ 0.727593864276, 0.806014951019, 0.757275888161], [ 0.628848094832, 0.92787981279 , 0.242728922586], [ 0.728847766523, 0.927880587812, 0.242726921037], [ 0.671152104716, 0.947119735264, 0.742727268835], [ 0.771152150441, 0.947119661246, 0.742727130121], [ 0.672406342064, 0.943984224964, 0.257276009802], [ 0.772406268564, 0.943984402578, 0.257275718607], [ 0.627593642425, 0.931016218718, 0.757276551841], [ 0.72759386428 , 0.931014951013, 0.757275888162], [ 0.828848094817, 0.052879812773, 0.242728922593], [ 0.928847766499, 0.052880587806, 0.242726921041], [ 0.871152104701, 0.072119735248, 0.74272726883 ], [ 0.971152150449, 0.072119661235, 0.742727130114], [ 0.872406342084, 0.068984224985, 0.257276009797], [ 0.972406268538, 0.068984402584, 0.257275718596], [ 0.827593642439, 0.056016218756, 0.757276551846], [ 0.927593864327, 0.056014951016, 0.75727588817 ], [ 0.828848094818, 0.177879812786, 0.242728922594], [ 0.928847766523, 0.177880587789, 0.242726921042], [ 0.871152104701, 0.197119735237, 0.742727268828], [ 0.971152150454, 0.197119661217, 0.742727130115], [ 0.872406342124, 0.193984224983, 0.257276009797], [ 0.972406268583, 0.193984402595, 0.257275718596], [ 0.827593642427, 0.181016218726, 0.757276551846], [ 0.927593864256, 0.181014951038, 0.75727588817 ], [ 0.828848094817, 0.302879812769, 0.242728922595], [ 0.928847766523, 0.302880587788, 0.242726921041], [ 0.871152104717, 0.322119735229, 0.742727268829], [ 0.971152150457, 0.32211966121 , 0.742727130114], [ 0.87240634207 , 0.318984224988, 0.257276009797], [ 0.972406268543, 0.318984402598, 0.257275718595], [ 0.827593642464, 0.30601621875 , 0.757276551847], [ 0.927593864303, 0.306014951036, 0.75727588817 ], [ 0.828848094829, 0.427879812771, 0.242728922594], [ 0.928847766533, 0.427880587785, 0.242726921042], [ 0.871152104714, 0.447119735232, 0.742727268827], [ 0.971152150461, 0.447119661226, 0.742727130115], [ 0.872406342106, 0.443984224988, 0.257276009796], [ 0.972406268567, 0.443984402591, 0.257275718595], [ 0.827593642421, 0.431016218731, 0.757276551847], [ 0.927593864254, 0.431014951042, 0.757275888171], [ 0.828848094829, 0.552879812769, 0.242728922594], [ 0.928847766538, 0.552880587801, 0.242726921042], [ 0.871152104718, 0.57211973525 , 0.742727268828], [ 0.971152150455, 0.57211966124 , 0.742727130114], [ 0.872406342069, 0.56898422498 , 0.257276009796], [ 0.972406268544, 0.568984402583, 0.257275718595], [ 0.827593642457, 0.556016218733, 0.757276551848], [ 0.927593864269, 0.556014951027, 0.757275888171], [ 0.828848094842, 0.67787981278 , 0.242728922592], [ 0.928847766536, 0.677880587803, 0.242726921043], [ 0.871152104727, 0.697119735256, 0.742727268827], [ 0.971152150423, 0.697119661241, 0.742727130116], [ 0.872406342051, 0.693984224988, 0.257276009795], [ 0.972406268594, 0.693984402591, 0.257275718595], [ 0.827593642424, 0.681016218723, 0.757276551846], [ 0.927593864246, 0.681014951032, 0.757275888173], [ 0.828848094851, 0.802879812789, 0.242728922593], [ 0.928847766502, 0.802880587805, 0.242726921042], [ 0.871152104713, 0.822119735264, 0.74272726883 ], [ 0.971152150395, 0.822119661237, 0.742727130114], [ 0.872406342057, 0.818984224979, 0.257276009796], [ 0.972406268594, 0.81898440259 , 0.257275718595], [ 0.827593642398, 0.806016218732, 0.757276551847], [ 0.927593864308, 0.806014951038, 0.757275888172], [ 0.828848094829, 0.92787981278 , 0.242728922593], [ 0.928847766497, 0.927880587789, 0.242726921042], [ 0.871152104697, 0.947119735245, 0.742727268829], [ 0.971152150415, 0.947119661239, 0.742727130115], [ 0.872406342096, 0.943984225019, 0.257276009796], [ 0.97240626861 , 0.943984402592, 0.257275718596], [ 0.827593642422, 0.931016218743, 0.757276551847], [ 0.927593864282, 0.931014951057, 0.757275888171]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [52.5083375613, -8.50053955325e-06, -1.70172069218e-07]*Angstrom vector_b = [21.0033320088, 26.2745071174, 5.3684526855e-11]*Angstrom vector_c = [6.94505651119e-08, -7.75847797652e-08, 6.01877754284]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.029488850722, 0.051277924293, 0.235400444833], [ 0.129488564025, 0.05127859295 , 0.235396416015], [ 0.070511327609, 0.073721673551, 0.735397481107], [ 0.170511373422, 0.073721606558, 0.735397010293], [ 0.07158642233 , 0.071034071473, 0.264605964777], [ 0.171586302857, 0.071034259752, 0.264605331636], [ 0.028413596012, 0.053966279313, 0.764606560755], [ 0.128413796866, 0.053965186566, 0.764605201582], [ 0.029488850718, 0.176277924288, 0.235400444833], [ 0.129488564044, 0.176278592944, 0.235396416016], [ 0.070511327607, 0.19872167354 , 0.735397481105], [ 0.170511373446, 0.198721606556, 0.735397010294], [ 0.071586422368, 0.196034071468, 0.264605964776], [ 0.171586302837, 0.196034259753, 0.264605331636], [ 0.028413595996, 0.178966279311, 0.764606560755], [ 0.128413796838, 0.178965186548, 0.764605201582], [ 0.029488850723, 0.301277924282, 0.235400444834], [ 0.129488564047, 0.301278592944, 0.235396416017], [ 0.070511327617, 0.32372167354 , 0.735397481105], [ 0.170511373437, 0.323721606548, 0.735397010293], [ 0.071586422343, 0.32103407145 , 0.264605964776], [ 0.171586302836, 0.321034259775, 0.264605331636], [ 0.028413596023, 0.303966279306, 0.764606560756], [ 0.128413796841, 0.303965186548, 0.764605201583], [ 0.029488850726, 0.426277924291, 0.235400444833], [ 0.129488564034, 0.426278592944, 0.235396416016], [ 0.070511327606, 0.448721673547, 0.735397481104], [ 0.170511373425, 0.448721606542, 0.735397010293], [ 0.07158642236 , 0.446034071455, 0.264605964776], [ 0.17158630286 , 0.446034259783, 0.264605331636], [ 0.028413596008, 0.428966279282, 0.764606560756], [ 0.128413796838, 0.428965186563, 0.764605201583], [ 0.029488850708, 0.55127792429 , 0.235400444833], [ 0.129488564023, 0.551278592942, 0.235396416016], [ 0.070511327591, 0.57372167355 , 0.735397481106], [ 0.170511373434, 0.573721606542, 0.735397010294], [ 0.07158642236 , 0.57103407147 , 0.264605964776], [ 0.171586302823, 0.571034259784, 0.264605331636], [ 0.028413596033, 0.553966279297, 0.764606560756], [ 0.128413796866, 0.553965186574, 0.764605201583], [ 0.029488850682, 0.676277924299, 0.235400444832], [ 0.129488564043, 0.676278592954, 0.235396416015], [ 0.070511327582, 0.698721673554, 0.735397481105], [ 0.170511373452, 0.698721606564, 0.735397010294], [ 0.071586422392, 0.696034071468, 0.264605964775], [ 0.17158630284 , 0.696034259759, 0.264605331637], [ 0.028413596042, 0.678966279298, 0.764606560756], [ 0.128413796813, 0.678965186562, 0.764605201582], [ 0.029488850688, 0.801277924301, 0.235400444832], [ 0.129488564055, 0.801278592959, 0.235396416015], [ 0.070511327611, 0.823721673563, 0.735397481106], [ 0.170511373443, 0.823721606562, 0.735397010296], [ 0.071586422319, 0.821034071454, 0.264605964776], [ 0.171586302824, 0.821034259756, 0.264605331638], [ 0.028413596059, 0.803966279301, 0.764606560755], [ 0.128413796831, 0.803965186547, 0.764605201582], [ 0.029488850724, 0.9262779243 , 0.235400444832], [ 0.129488564047, 0.926278592946, 0.235396416015], [ 0.070511327614, 0.948721673551, 0.735397481107], [ 0.170511373411, 0.948721606547, 0.735397010295], [ 0.071586422338, 0.94603407147 , 0.264605964777], [ 0.171586302873, 0.946034259777, 0.264605331637], [ 0.028413595981, 0.928966279303, 0.764606560755], [ 0.128413796818, 0.928965186571, 0.764605201582], [ 0.229488850707, 0.051277924307, 0.235400444832], [ 0.329488564046, 0.051278592944, 0.235396416013], [ 0.270511327616, 0.073721673553, 0.735397481107], [ 0.370511373438, 0.073721606537, 0.735397010299], [ 0.271586422339, 0.071034071439, 0.264605964782], [ 0.371586302841, 0.071034259776, 0.264605331646], [ 0.228413596036, 0.05396627926 , 0.764606560751], [ 0.328413796839, 0.053965186564, 0.764605201575], [ 0.229488850707, 0.176277924298, 0.235400444833], [ 0.329488564037, 0.176278592938, 0.235396416013], [ 0.270511327592, 0.198721673555, 0.735397481106], [ 0.370511373432, 0.198721606536, 0.735397010299], [ 0.271586422372, 0.196034071468, 0.264605964783], [ 0.37158630285 , 0.196034259779, 0.264605331646], [ 0.228413596031, 0.178966279278, 0.764606560751], [ 0.328413796835, 0.178965186565, 0.764605201574], [ 0.229488850689, 0.301277924294, 0.235400444832], [ 0.329488564035, 0.30127859294 , 0.235396416013], [ 0.270511327591, 0.323721673554, 0.735397481106], [ 0.370511373443, 0.323721606545, 0.735397010299], [ 0.271586422349, 0.321034071471, 0.264605964783], [ 0.371586302829, 0.321034259781, 0.264605331646], [ 0.228413596057, 0.303966279296, 0.76460656075 ], [ 0.328413796846, 0.303965186573, 0.764605201575], [ 0.229488850689, 0.426277924298, 0.235400444832], [ 0.329488564048, 0.426278592952, 0.235396416011], [ 0.270511327592, 0.448721673557, 0.735397481108], [ 0.370511373456, 0.448721606555, 0.735397010299], [ 0.271586422374, 0.446034071461, 0.264605964782], [ 0.371586302819, 0.446034259759, 0.264605331646], [ 0.228413596028, 0.428966279299, 0.764606560751], [ 0.328413796821, 0.428965186558, 0.764605201574], [ 0.229488850701, 0.551277924303, 0.23540044483 ], [ 0.329488564055, 0.551278592949, 0.235396416011], [ 0.270511327613, 0.57372167355 , 0.735397481108], [ 0.370511373442, 0.573721606545, 0.735397010301], [ 0.271586422333, 0.57103407145 , 0.264605964782], [ 0.371586302835, 0.571034259778, 0.264605331647], [ 0.228413596048, 0.553966279288, 0.764606560751], [ 0.328413796814, 0.553965186556, 0.764605201574], [ 0.22948885071 , 0.676277924308, 0.23540044483 ], [ 0.329488564031, 0.676278592943, 0.235396416011], [ 0.270511327599, 0.698721673554, 0.73539748111 ], [ 0.370511373444, 0.698721606531, 0.735397010299], [ 0.27158642236 , 0.69603407145 , 0.264605964783], [ 0.371586302835, 0.696034259788, 0.264605331646], [ 0.228413596017, 0.678966279265, 0.76460656075 ], [ 0.328413796847, 0.678965186578, 0.764605201574], [ 0.229488850678, 0.801277924302, 0.23540044483 ], [ 0.329488564047, 0.801278592938, 0.23539641601 ], [ 0.270511327584, 0.823721673548, 0.735397481108], [ 0.365752929708, 0.834589205131, 0.73539701002 ], [ 0.271586422382, 0.821034071482, 0.264605964782], [ 0.366827859051, 0.831901858349, 0.264605331366], [ 0.228413596064, 0.803966279287, 0.764606560751], [ 0.328413796823, 0.803965186577, 0.764605201574], [ 0.229488850678, 0.926277924302, 0.23540044483 ], [ 0.324730120308, 0.937146191539, 0.235396415732], [ 0.270511327611, 0.948721673546, 0.735397481107], [ 0.365752929698, 0.959589205135, 0.73539701002 ], [ 0.27158642235 , 0.946034071447, 0.264605964781], [ 0.366827859069, 0.956901858353, 0.264605331366], [ 0.228413596064, 0.928966279294, 0.76460656075 ], [ 0.323655353041, 0.939832785138, 0.764605201295], [ 0.429488850694, 0.051277924286, 0.235400444826], [ 0.529488564043, 0.051278592943, 0.235396416007], [ 0.470511327596, 0.073721673547, 0.735397481113], [ 0.570511373459, 0.073721606552, 0.735397010303], [ 0.471586422351, 0.071034071484, 0.264605964787], [ 0.57158630281 , 0.07103425977 , 0.264605331649], [ 0.428413596051, 0.053966279292, 0.764606560743], [ 0.528413796837, 0.053965186569, 0.76460520157 ], [ 0.429488850697, 0.176277924293, 0.235400444826], [ 0.529488564057, 0.176278592953, 0.235396416006], [ 0.470511327603, 0.198721673554, 0.735397481113], [ 0.570511373452, 0.198721606549, 0.735397010304], [ 0.471586422356, 0.196034071455, 0.264605964787], [ 0.571586302817, 0.19603425977 , 0.26460533165 ], [ 0.428413596034, 0.178966279304, 0.764606560744], [ 0.528413796814, 0.178965186547, 0.764605201569], [ 0.429488850708, 0.301277924302, 0.235400444825], [ 0.529488564047, 0.301278592948, 0.235396416006], [ 0.470511327613, 0.323721673551, 0.735397481113], [ 0.565752929681, 0.334589205135, 0.735397010023], [ 0.471586422341, 0.321034071452, 0.264605964788], [ 0.566827859085, 0.331901858371, 0.26460533137 ], [ 0.428413596027, 0.303966279283, 0.764606560743], [ 0.528413796818, 0.303965186573, 0.764605201569], [ 0.429488850705, 0.426277924302, 0.235400444826], [ 0.524730120278, 0.437146191538, 0.235396415725], [ 0.470511327596, 0.448721673557, 0.735397481115], [ 0.565752929683, 0.459589205134, 0.735397010023], [ 0.471586422356, 0.446034071468, 0.264605964788], [ 0.566827859062, 0.456901858355, 0.26460533137 ], [ 0.42841359603 , 0.428966279281, 0.764606560744], [ 0.523655353083, 0.439832785154, 0.764605201289], [ 0.429488850694, 0.551277924297, 0.235400444825], [ 0.524730120287, 0.562146191535, 0.235396415726], [ 0.465752883841, 0.584589272134, 0.735397480834], [ 0.570511373436, 0.573721606547, 0.735397010304], [ 0.466827978595, 0.581901670066, 0.264605964507], [ 0.571586302849, 0.571034259766, 0.264605331649], [ 0.428413596038, 0.553966279311, 0.764606560743], [ 0.523655353054, 0.564832785159, 0.76460520129 ], [ 0.424730406945, 0.687145522886, 0.235400444546], [ 0.529488564035, 0.676278592957, 0.235396416005], [ 0.465752883852, 0.709589272136, 0.735397480835], [ 0.570511373436, 0.698721606551, 0.735397010303], [ 0.466827978587, 0.706901670036, 0.264605964507], [ 0.571586302848, 0.696034259749, 0.264605331649], [ 0.423655152266, 0.689833877881, 0.764606560464], [ 0.528413796847, 0.67896518655 , 0.76460520157 ], [ 0.424730406954, 0.81214552289 , 0.235400444546], [ 0.529488564035, 0.801278592945, 0.235396416006], [ 0.470511327603, 0.823721673544, 0.735397481113], [ 0.570511373431, 0.823721606544, 0.735397010304], [ 0.471586422368, 0.821034071455, 0.264605964787], [ 0.571586302841, 0.821034259766, 0.264605331649], [ 0.423655152265, 0.814833877865, 0.764606560465], [ 0.528413796846, 0.803965186548, 0.76460520157 ], [ 0.429488850701, 0.926277924291, 0.235400444826], [ 0.529488564034, 0.926278592942, 0.235396416006], [ 0.470511327593, 0.948721673549, 0.735397481113], [ 0.570511373428, 0.948721606551, 0.735397010303], [ 0.471586422372, 0.946034071454, 0.264605964787], [ 0.571586302862, 0.946034259769, 0.264605331649], [ 0.428413596046, 0.928966279286, 0.764606560744], [ 0.528413796837, 0.928965186564, 0.764605201571], [ 0.62948885071 , 0.051277924299, 0.235400444825], [ 0.724730120286, 0.062146191532, 0.235396415728], [ 0.665752883842, 0.084589272138, 0.735397480834], [ 0.770511373455, 0.073721606529, 0.735397010298], [ 0.66682797861 , 0.081901670051, 0.264605964508], [ 0.771586302822, 0.071034259788, 0.264605331646], [ 0.628413596017, 0.053966279287, 0.764606560743], [ 0.723655353063, 0.064832785157, 0.76460520129 ], [ 0.624730406936, 0.187145522889, 0.235400444545], [ 0.729488564049, 0.176278592941, 0.235396416008], [ 0.66575288384 , 0.209589272138, 0.735397480833], [ 0.770511373444, 0.198721606539, 0.735397010299], [ 0.666827978589, 0.206901670053, 0.264605964508], [ 0.771586302834, 0.196034259772, 0.264605331646], [ 0.623655152291, 0.189833877886, 0.764606560463], [ 0.728413796827, 0.178965186566, 0.764605201569], [ 0.624730406937, 0.312145522885, 0.235400444545], [ 0.729488564042, 0.301278592942, 0.235396416008], [ 0.670511327604, 0.32372167354 , 0.735397481113], [ 0.77051137345 , 0.323721606532, 0.735397010299], [ 0.67158642236 , 0.321034071468, 0.264605964788], [ 0.771586302813, 0.32103425978 , 0.264605331646], [ 0.623655152264, 0.314833877882, 0.764606560463], [ 0.728413796832, 0.303965186571, 0.764605201569], [ 0.629488850695, 0.426277924296, 0.235400444825], [ 0.729488564043, 0.426278592941, 0.235396416007], [ 0.670511327601, 0.448721673542, 0.735397481113], [ 0.770511373444, 0.448721606533, 0.7353970103 ], [ 0.671586422367, 0.446034071467, 0.264605964788], [ 0.771586302857, 0.446034259766, 0.264605331646], [ 0.628413596046, 0.428966279294, 0.764606560744], [ 0.728413796816, 0.428965186568, 0.764605201569], [ 0.629488850695, 0.551277924297, 0.235400444824], [ 0.729488564041, 0.551278592941, 0.235396416007], [ 0.670511327605, 0.57372167354 , 0.735397481113], [ 0.77051137345 , 0.573721606531, 0.735397010299], [ 0.671586422352, 0.571034071454, 0.264605964786], [ 0.771586302815, 0.571034259773, 0.264605331645], [ 0.628413596047, 0.553966279288, 0.764606560743], [ 0.728413796855, 0.553965186554, 0.76460520157 ], [ 0.629488850697, 0.676277924294, 0.235400444824], [ 0.729488564044, 0.676278592935, 0.235396416008], [ 0.670511327596, 0.698721673541, 0.735397481113], [ 0.77051137345 , 0.698721606543, 0.7353970103 ], [ 0.671586422389, 0.696034071459, 0.264605964786], [ 0.771586302841, 0.696034259769, 0.264605331645], [ 0.628413596037, 0.678966279275, 0.764606560744], [ 0.728413796819, 0.678965186568, 0.764605201571], [ 0.629488850687, 0.801277924291, 0.235400444824], [ 0.729488564051, 0.801278592954, 0.235396416007], [ 0.6705113276 , 0.823721673552, 0.735397481112], [ 0.770511373461, 0.823721606558, 0.735397010299], [ 0.671586422351, 0.821034071461, 0.264605964786], [ 0.771586302815, 0.821034259765, 0.264605331645], [ 0.628413596075, 0.803966279291, 0.764606560744], [ 0.728413796828, 0.803965186546, 0.76460520157 ], [ 0.629488850706, 0.926277924305, 0.235400444824], [ 0.729488564051, 0.926278592956, 0.235396416009], [ 0.670511327609, 0.94872167356 , 0.735397481113], [ 0.77051137346 , 0.948721606548, 0.7353970103 ], [ 0.671586422346, 0.946034071434, 0.264605964787], [ 0.771586302815, 0.94603425977 , 0.264605331646], [ 0.628413596027, 0.928966279275, 0.764606560743], [ 0.728413796832, 0.928965186542, 0.764605201571], [ 0.829488850694, 0.05127792429 , 0.23540044483 ], [ 0.92948856403 , 0.051278592951, 0.235396416013], [ 0.870511327596, 0.073721673546, 0.735397481108], [ 0.970511373467, 0.073721606538, 0.735397010293], [ 0.871586422363, 0.071034071452, 0.264605964782], [ 0.971586302792, 0.071034259775, 0.264605331636], [ 0.828413596039, 0.053966279308, 0.764606560747], [ 0.928413796871, 0.053965186544, 0.764605201578], [ 0.829488850695, 0.176277924301, 0.235400444831], [ 0.929488564051, 0.176278592936, 0.235396416014], [ 0.870511327596, 0.198721673537, 0.735397481107], [ 0.970511373472, 0.198721606522, 0.735397010295], [ 0.871586422397, 0.196034071451, 0.264605964782], [ 0.971586302831, 0.196034259784, 0.264605331636], [ 0.828413596028, 0.178966279282, 0.764606560748], [ 0.928413796811, 0.178965186563, 0.764605201578], [ 0.829488850694, 0.301277924287, 0.235400444831], [ 0.929488564051, 0.301278592936, 0.235396416013], [ 0.87051132761 , 0.32372167353 , 0.735397481108], [ 0.970511373474, 0.323721606516, 0.735397010293], [ 0.871586422351, 0.321034071455, 0.264605964782], [ 0.971586302797, 0.321034259786, 0.264605331636], [ 0.82841359606 , 0.303966279303, 0.764606560748], [ 0.928413796851, 0.303965186561, 0.764605201578], [ 0.829488850704, 0.426277924289, 0.23540044483 ], [ 0.92948856406 , 0.426278592933, 0.235396416014], [ 0.870511327607, 0.448721673532, 0.735397481106], [ 0.970511373477, 0.448721606531, 0.735397010294], [ 0.871586422382, 0.446034071455, 0.264605964781], [ 0.971586302817, 0.446034259781, 0.264605331636], [ 0.828413596023, 0.428966279287, 0.764606560748], [ 0.928413796809, 0.428965186566, 0.764605201579], [ 0.829488850704, 0.551277924286, 0.235400444831], [ 0.929488564064, 0.551278592947, 0.235396416014], [ 0.870511327611, 0.573721673548, 0.735397481107], [ 0.970511373473, 0.573721606542, 0.735397010294], [ 0.87158642235 , 0.571034071448, 0.264605964781], [ 0.971586302797, 0.571034259774, 0.264605331635], [ 0.828413596055, 0.553966279288, 0.764606560749], [ 0.928413796822, 0.553965186554, 0.764605201579], [ 0.829488850715, 0.676277924297, 0.235400444829], [ 0.929488564062, 0.676278592949, 0.235396416014], [ 0.870511327619, 0.698721673553, 0.735397481106], [ 0.970511373445, 0.698721606544, 0.735397010296], [ 0.871586422335, 0.696034071455, 0.264605964781], [ 0.97158630284 , 0.696034259781, 0.264605331636], [ 0.828413596026, 0.67896627928 , 0.764606560748], [ 0.928413796802, 0.678965186558, 0.76460520158 ], [ 0.829488850723, 0.801277924304, 0.23540044483 ], [ 0.929488564033, 0.80127859295 , 0.235396416014], [ 0.870511327606, 0.82372167356 , 0.735397481109], [ 0.970511373421, 0.823721606539, 0.735397010294], [ 0.87158642234 , 0.821034071447, 0.264605964781], [ 0.97158630284 , 0.82103425978 , 0.264605331635], [ 0.828413596004, 0.803966279288, 0.764606560748], [ 0.928413796856, 0.803965186562, 0.76460520158 ], [ 0.829488850704, 0.926277924296, 0.235400444829], [ 0.929488564029, 0.926278592937, 0.235396416013], [ 0.870511327593, 0.948721673543, 0.735397481107], [ 0.970511373438, 0.948721606542, 0.735397010294], [ 0.871586422373, 0.946034071482, 0.264605964781], [ 0.971586302854, 0.946034259782, 0.264605331636], [ 0.828413596024, 0.928966279296, 0.764606560748], [ 0.928413796833, 0.928965186579, 0.764605201579]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [51.0524496608, -7.08378296104e-06, -1.41810057682e-07]*Angstrom vector_b = [20.4209770963, 26.9498947653, 4.47371057125e-11]*Angstrom vector_c = [9.28192725932e-08, -1.01929601471e-07, 6.17548763167]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.030129606594, 0.049676035809, 0.228071967069], [ 0.130129361557, 0.049676598095, 0.228065910986], [ 0.069870550502, 0.075323611848, 0.728067693386], [ 0.169870596447, 0.075323551858, 0.728066890473], [ 0.070766502615, 0.073083917937, 0.271935919763], [ 0.170766337101, 0.073084116946, 0.271934944676], [ 0.029233549617, 0.051916339864, 0.771936569655], [ 0.129233729412, 0.05191542209 , 0.771934514989], [ 0.030129606591, 0.174676035806, 0.228071967069], [ 0.130129361573, 0.174676598091, 0.228065910987], [ 0.0698705505 , 0.200323611839, 0.728067693384], [ 0.169870596467, 0.200323551857, 0.728066890473], [ 0.070766502646, 0.198083917933, 0.271935919762], [ 0.170766337083, 0.198084116948, 0.271934944677], [ 0.029233549603, 0.176916339862, 0.771936569655], [ 0.129233729388, 0.176915422075, 0.771934514989], [ 0.030129606595, 0.299676035801, 0.22807196707 ], [ 0.130129361576, 0.299676598091, 0.228065910988], [ 0.069870550509, 0.325323611839, 0.728067693384], [ 0.16987059646 , 0.325323551849, 0.728066890473], [ 0.070766502625, 0.323083917918, 0.271935919762], [ 0.170766337083, 0.323084116966, 0.271934944676], [ 0.029233549626, 0.301916339859, 0.771936569656], [ 0.129233729391, 0.301915422075, 0.77193451499 ], [ 0.030129606597, 0.424676035808, 0.228071967069], [ 0.130129361565, 0.42467659809 , 0.228065910988], [ 0.069870550499, 0.450323611845, 0.728067693383], [ 0.16987059645 , 0.450323551844, 0.728066890473], [ 0.07076650264 , 0.448083917922, 0.271935919762], [ 0.170766337103, 0.448084116973, 0.271934944677], [ 0.029233549613, 0.426916339838, 0.771936569656], [ 0.129233729389, 0.426915422088, 0.77193451499 ], [ 0.030129606583, 0.549676035807, 0.228071967069], [ 0.130129361555, 0.549676598089, 0.228065910987], [ 0.069870550487, 0.575323611847, 0.728067693384], [ 0.169870596458, 0.575323551844, 0.728066890474], [ 0.07076650264 , 0.573083917935, 0.271935919762], [ 0.170766337072, 0.573084116973, 0.271934944677], [ 0.029233549634, 0.551916339851, 0.771936569656], [ 0.129233729412, 0.551915422097, 0.77193451499 ], [ 0.030129606561, 0.674676035815, 0.228071967068], [ 0.130129361572, 0.674676598099, 0.228065910986], [ 0.06987055048 , 0.700323611851, 0.728067693384], [ 0.169870596472, 0.700323551863, 0.728066890474], [ 0.070766502667, 0.698083917933, 0.271935919761], [ 0.170766337086, 0.698084116953, 0.271934944677], [ 0.029233549642, 0.676916339852, 0.771936569656], [ 0.129233729368, 0.676915422087, 0.771934514989], [ 0.030129606566, 0.799676035817, 0.228071967068], [ 0.130129361582, 0.799676598103, 0.228065910986], [ 0.069870550504, 0.825323611858, 0.728067693385], [ 0.169870596465, 0.825323551862, 0.728066890475], [ 0.070766502605, 0.823083917921, 0.271935919762], [ 0.170766337073, 0.82308411695 , 0.271934944678], [ 0.029233549655, 0.801916339854, 0.771936569655], [ 0.129233729383, 0.801915422075, 0.771934514989], [ 0.030129606596, 0.924676035816, 0.228071967068], [ 0.130129361575, 0.924676598092, 0.228065910987], [ 0.069870550507, 0.950323611848, 0.728067693385], [ 0.169870596438, 0.950323551849, 0.728066890474], [ 0.070766502622, 0.948083917935, 0.271935919763], [ 0.170766337114, 0.948084116968, 0.271934944677], [ 0.02923354959 , 0.926916339856, 0.771936569655], [ 0.129233729372, 0.926915422095, 0.771934514989], [ 0.230129606581, 0.049676035821, 0.228071967068], [ 0.330129361575, 0.04967659809 , 0.228065910985], [ 0.269870550508, 0.075323611849, 0.728067693386], [ 0.369870596461, 0.07532355184 , 0.728066890477], [ 0.270766502623, 0.073083917908, 0.271935919767], [ 0.370766337087, 0.073084116967, 0.271934944684], [ 0.229233549636, 0.05191633982 , 0.771936569652], [ 0.329233729389, 0.051915422089, 0.771934514983], [ 0.230129606582, 0.174676035814, 0.228071967069], [ 0.330129361567, 0.174676598086, 0.228065910985], [ 0.269870550488, 0.200323611851, 0.728067693385], [ 0.369870596456, 0.20032355184 , 0.728066890477], [ 0.27076650265 , 0.198083917933, 0.271935919768], [ 0.370766337094, 0.198084116969, 0.271934944684], [ 0.229233549632, 0.176916339835, 0.771936569652], [ 0.329233729386, 0.176915422089, 0.771934514983], [ 0.230129606567, 0.299676035811, 0.228071967068], [ 0.330129361565, 0.299676598088, 0.228065910985], [ 0.269870550487, 0.32532361185 , 0.728067693385], [ 0.369870596465, 0.325323551847, 0.728066890478], [ 0.270766502631, 0.323083917935, 0.271935919768], [ 0.370766337077, 0.323084116971, 0.271934944684], [ 0.229233549654, 0.30191633985 , 0.771936569651], [ 0.329233729395, 0.301915422096, 0.771934514983], [ 0.230129606567, 0.424676035814, 0.228071967068], [ 0.330129361577, 0.424676598097, 0.228065910983], [ 0.269870550488, 0.450323611853, 0.728067693386], [ 0.369870596476, 0.450323551855, 0.728066890478], [ 0.270766502651, 0.448083917927, 0.271935919767], [ 0.370766337069, 0.448084116953, 0.271934944685], [ 0.22923354963 , 0.426916339853, 0.771936569652], [ 0.329233729374, 0.426915422084, 0.771934514982], [ 0.230129606576, 0.549676035818, 0.228071967067], [ 0.330129361582, 0.549676598094, 0.228065910983], [ 0.269870550506, 0.575323611848, 0.728067693386], [ 0.369870596464, 0.575323551847, 0.72806689048 ], [ 0.270766502618, 0.573083917918, 0.271935919767], [ 0.370766337082, 0.573084116968, 0.271934944686], [ 0.229233549646, 0.551916339843, 0.771936569652], [ 0.329233729369, 0.551915422082, 0.771934514983], [ 0.230129606584, 0.674676035823, 0.228071967066], [ 0.330129361562, 0.67467659809 , 0.228065910983], [ 0.269870550493, 0.700323611851, 0.728067693388], [ 0.369870596466, 0.700323551836, 0.728066890478], [ 0.27076650264 , 0.698083917918, 0.271935919768], [ 0.370766337082, 0.698084116976, 0.271934944685], [ 0.22923354962 , 0.676916339824, 0.771936569651], [ 0.329233729396, 0.676915422101, 0.771934514983], [ 0.230129606558, 0.799676035817, 0.228071967067], [ 0.330129361576, 0.799676598086, 0.228065910982], [ 0.269870550481, 0.825323611846, 0.728067693387], [ 0.365905226686, 0.834379884002, 0.728066890245], [ 0.270766502658, 0.823083917944, 0.271935919767], [ 0.366800967262, 0.832140449111, 0.271934944451], [ 0.22923354966 , 0.801916339843, 0.771936569652], [ 0.329233729376, 0.8019154221 , 0.771934514982], [ 0.230129606557, 0.924676035818, 0.228071967067], [ 0.326163991793, 0.933732930253, 0.228065910751], [ 0.269870550503, 0.950323611844, 0.728067693386], [ 0.365905226678, 0.959379884005, 0.728066890245], [ 0.270766502631, 0.948083917915, 0.271935919766], [ 0.366800967277, 0.957140449114, 0.271934944451], [ 0.22923354966 , 0.926916339848, 0.771936569651], [ 0.325268359558, 0.935971754234, 0.77193451475 ], [ 0.43012960657 , 0.049676035804, 0.228071967063], [ 0.530129361572, 0.049676598089, 0.228065910979], [ 0.469870550491, 0.075323611845, 0.72806769339 ], [ 0.569870596479, 0.075323551853, 0.728066890481], [ 0.470766502632, 0.073083917946, 0.271935919771], [ 0.570766337062, 0.073084116962, 0.271934944687], [ 0.429233549649, 0.051916339847, 0.771936569645], [ 0.529233729388, 0.051915422093, 0.771934514979], [ 0.430129606574, 0.17467603581 , 0.228071967063], [ 0.530129361584, 0.174676598098, 0.228065910979], [ 0.469870550497, 0.200323611851, 0.728067693391], [ 0.569870596472, 0.20032355185 , 0.728066890482], [ 0.470766502637, 0.198083917922, 0.271935919771], [ 0.570766337067, 0.198084116962, 0.271934944688], [ 0.429233549635, 0.176916339857, 0.771936569646], [ 0.529233729368, 0.176915422074, 0.771934514978], [ 0.430129606583, 0.299676035817, 0.228071967062], [ 0.530129361575, 0.299676598094, 0.228065910979], [ 0.469870550505, 0.325323611848, 0.728067693391], [ 0.565905226663, 0.334379884005, 0.728066890248], [ 0.470766502624, 0.323083917919, 0.271935919772], [ 0.566800967291, 0.332140449129, 0.271934944455], [ 0.429233549629, 0.301916339839, 0.771936569645], [ 0.529233729372, 0.301915422096, 0.771934514979], [ 0.43012960658 , 0.424676035817, 0.228071967063], [ 0.526163991768, 0.433732930252, 0.228065910745], [ 0.469870550492, 0.450323611854, 0.728067693392], [ 0.565905226665, 0.459379884005, 0.728066890248], [ 0.470766502636, 0.448083917933, 0.271935919772], [ 0.566800967271, 0.457140449116, 0.271934944455], [ 0.429233549631, 0.426916339837, 0.771936569646], [ 0.525268359592, 0.435971754247, 0.771934514745], [ 0.430129606571, 0.549676035813, 0.228071967062], [ 0.526163991776, 0.55873293025 , 0.228065910745], [ 0.465905180695, 0.584379944 , 0.728067693158], [ 0.569870596459, 0.575323551849, 0.728066890482], [ 0.466801132836, 0.582140250098, 0.271935919538], [ 0.570766337094, 0.573084116959, 0.271934944687], [ 0.429233549638, 0.551916339863, 0.771936569645], [ 0.525268359568, 0.560971754251, 0.771934514746], [ 0.42616423678 , 0.683732367971, 0.22807196683 ], [ 0.530129361566, 0.674676598101, 0.228065910978], [ 0.465905180705, 0.709379944003, 0.728067693159], [ 0.569870596459, 0.700323551852, 0.728066890481], [ 0.466801132829, 0.707140250073, 0.271935919538], [ 0.570766337093, 0.698084116944, 0.271934944687], [ 0.425268179828, 0.685972672004, 0.771936569413], [ 0.529233729396, 0.676915422077, 0.771934514979], [ 0.426164236787, 0.808732367974, 0.22807196683 ], [ 0.530129361566, 0.799676598092, 0.228065910979], [ 0.469870550497, 0.825323611843, 0.728067693391], [ 0.569870596455, 0.825323551846, 0.728066890482], [ 0.470766502646, 0.823083917922, 0.271935919771], [ 0.570766337087, 0.823084116958, 0.271934944687], [ 0.425268179828, 0.810972671991, 0.771936569413], [ 0.529233729395, 0.801915422075, 0.771934514979], [ 0.430129606576, 0.924676035808, 0.228071967063], [ 0.530129361565, 0.924676598089, 0.228065910979], [ 0.469870550489, 0.950323611846, 0.728067693391], [ 0.569870596452, 0.950323551852, 0.728066890481], [ 0.47076650265 , 0.948083917921, 0.271935919771], [ 0.570766337105, 0.948084116961, 0.271934944687], [ 0.429233549645, 0.926916339842, 0.771936569646], [ 0.529233729388, 0.926915422088, 0.77193451498 ], [ 0.630129606584, 0.049676035815, 0.228071967062], [ 0.726163991775, 0.058732930247, 0.228065910748], [ 0.665905180696, 0.084379944004, 0.728067693158], [ 0.769870596475, 0.075323551834, 0.728066890477], [ 0.666801132848, 0.082140250085, 0.271935919539], [ 0.770766337072, 0.073084116977, 0.271934944684], [ 0.629233549621, 0.051916339843, 0.771936569645], [ 0.725268359576, 0.06097175425 , 0.771934514746], [ 0.626164236773, 0.183732367973, 0.228071966829], [ 0.730129361577, 0.174676598088, 0.228065910981], [ 0.665905180694, 0.209379944004, 0.728067693157], [ 0.769870596466, 0.200323551842, 0.728066890478], [ 0.66680113283 , 0.207140250087, 0.271935919539], [ 0.770766337081, 0.198084116963, 0.271934944685], [ 0.625268179849, 0.185972672008, 0.771936569412], [ 0.72923372938 , 0.17691542209 , 0.771934514979], [ 0.626164236774, 0.30873236797 , 0.228071966829], [ 0.730129361571, 0.299676598089, 0.22806591098 ], [ 0.669870550498, 0.325323611839, 0.728067693391], [ 0.769870596471, 0.325323551836, 0.728066890478], [ 0.67076650264 , 0.323083917933, 0.271935919772], [ 0.770766337064, 0.32308411697 , 0.271934944685], [ 0.625268179826, 0.310972672005, 0.771936569412], [ 0.729233729384, 0.301915422095, 0.771934514978], [ 0.630129606571, 0.424676035812, 0.228071967063], [ 0.730129361573, 0.424676598088, 0.22806591098 ], [ 0.669870550495, 0.450323611841, 0.72806769339 ], [ 0.769870596466, 0.450323551837, 0.728066890478], [ 0.670766502645, 0.448083917932, 0.271935919772], [ 0.770766337101, 0.448084116959, 0.271934944684], [ 0.629233549645, 0.426916339848, 0.771936569646], [ 0.72923372937 , 0.426915422092, 0.771934514979], [ 0.630129606572, 0.549676035813, 0.228071967062], [ 0.730129361571, 0.549676598088, 0.22806591098 ], [ 0.669870550499, 0.575323611839, 0.72806769339 ], [ 0.76987059647 , 0.575323551836, 0.728066890478], [ 0.670766502633, 0.573083917921, 0.271935919771], [ 0.770766337065, 0.573084116964, 0.271934944684], [ 0.629233549645, 0.551916339844, 0.771936569645], [ 0.729233729403, 0.551915422081, 0.771934514979], [ 0.630129606573, 0.67467603581 , 0.228071967062], [ 0.730129361573, 0.674676598083, 0.228065910981], [ 0.669870550491, 0.70032361184 , 0.728067693391], [ 0.76987059647 , 0.700323551845, 0.728066890478], [ 0.670766502664, 0.698083917926, 0.271935919771], [ 0.770766337087, 0.698084116961, 0.271934944684], [ 0.629233549637, 0.676916339833, 0.771936569646], [ 0.729233729373, 0.676915422092, 0.77193451498 ], [ 0.630129606565, 0.799676035808, 0.228071967062], [ 0.730129361579, 0.799676598099, 0.22806591098 ], [ 0.669870550494, 0.825323611849, 0.72806769339 ], [ 0.76987059648 , 0.825323551858, 0.728066890477], [ 0.670766502632, 0.823083917927, 0.27193591977 ], [ 0.770766337066, 0.823084116957, 0.271934944684], [ 0.629233549669, 0.801916339846, 0.771936569646], [ 0.729233729381, 0.801915422074, 0.771934514979], [ 0.630129606581, 0.92467603582 , 0.228071967061], [ 0.730129361579, 0.924676598101, 0.228065910982], [ 0.669870550502, 0.950323611855, 0.72806769339 ], [ 0.769870596479, 0.950323551849, 0.728066890478], [ 0.670766502628, 0.948083917905, 0.271935919771], [ 0.770766337065, 0.948084116962, 0.271934944684], [ 0.629233549629, 0.926916339833, 0.771936569645], [ 0.729233729383, 0.92691542207 , 0.77193451498 ], [ 0.830129606571, 0.049676035807, 0.228071967066], [ 0.930129361561, 0.049676598096, 0.228065910985], [ 0.869870550491, 0.075323611844, 0.728067693386], [ 0.969870596485, 0.075323551841, 0.728066890473], [ 0.870766502643, 0.07308391792 , 0.271935919767], [ 0.970766337046, 0.073084116966, 0.271934944677], [ 0.829233549639, 0.05191633986 , 0.771936569649], [ 0.929233729416, 0.051915422072, 0.771934514986], [ 0.830129606572, 0.174676035817, 0.228071967067], [ 0.930129361579, 0.174676598084, 0.228065910985], [ 0.869870550491, 0.200323611836, 0.728067693385], [ 0.969870596489, 0.200323551828, 0.728066890474], [ 0.870766502671, 0.198083917919, 0.271935919767], [ 0.970766337079, 0.198084116973, 0.271934944677], [ 0.82923354963 , 0.176916339839, 0.771936569649], [ 0.929233729366, 0.176915422088, 0.771934514986], [ 0.83012960657 , 0.299676035805, 0.228071967067], [ 0.930129361579, 0.299676598084, 0.228065910985], [ 0.869870550503, 0.325323611831, 0.728067693386], [ 0.969870596491, 0.325323551823, 0.728066890473], [ 0.870766502632, 0.323083917922, 0.271935919767], [ 0.97076633705 , 0.323084116975, 0.271934944676], [ 0.829233549657, 0.301916339856, 0.771936569649], [ 0.929233729399, 0.301915422087, 0.771934514986], [ 0.830129606579, 0.424676035806, 0.228071967067], [ 0.930129361586, 0.424676598082, 0.228065910986], [ 0.869870550501, 0.450323611833, 0.728067693385], [ 0.969870596493, 0.450323551835, 0.728066890474], [ 0.870766502658, 0.448083917922, 0.271935919767], [ 0.970766337068, 0.448084116971, 0.271934944676], [ 0.829233549626, 0.426916339842, 0.771936569649], [ 0.929233729364, 0.426915422091, 0.771934514986], [ 0.830129606579, 0.549676035804, 0.228071967067], [ 0.930129361589, 0.549676598093, 0.228065910985], [ 0.869870550503, 0.575323611845, 0.728067693386], [ 0.96987059649 , 0.575323551845, 0.728066890473], [ 0.870766502632, 0.573083917916, 0.271935919766], [ 0.970766337051, 0.573084116965, 0.271934944676], [ 0.829233549652, 0.551916339844, 0.77193656965 ], [ 0.929233729375, 0.55191542208 , 0.771934514986], [ 0.830129606589, 0.674676035813, 0.228071967066], [ 0.930129361588, 0.674676598095, 0.228065910986], [ 0.86987055051 , 0.70032361185 , 0.728067693385], [ 0.969870596466, 0.700323551846, 0.728066890475], [ 0.870766502619, 0.698083917922, 0.271935919766], [ 0.970766337087, 0.698084116971, 0.271934944676], [ 0.829233549628, 0.676916339837, 0.771936569649], [ 0.929233729359, 0.676915422084, 0.771934514987], [ 0.830129606595, 0.799676035819, 0.228071967066], [ 0.930129361564, 0.799676598096, 0.228065910985], [ 0.8698705505 , 0.825323611855, 0.728067693387], [ 0.969870596446, 0.825323551842, 0.728066890473], [ 0.870766502623, 0.823083917915, 0.271935919767], [ 0.970766337086, 0.82308411697 , 0.271934944676], [ 0.82923354961 , 0.801916339843, 0.77193656965 ], [ 0.929233729403, 0.801915422087, 0.771934514987], [ 0.830129606579, 0.924676035812, 0.228071967066], [ 0.93012936156 , 0.924676598084, 0.228065910985], [ 0.869870550488, 0.950323611842, 0.728067693386], [ 0.96987059646 , 0.950323551844, 0.728066890474], [ 0.870766502651, 0.948083917944, 0.271935919767], [ 0.970766337098, 0.948084116972, 0.271934944676], [ 0.829233549627, 0.92691633985 , 0.771936569649], [ 0.929233729385, 0.926915422101, 0.771934514987]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [49.5965617603, -5.66702636883e-06, -1.13448046145e-07]*Angstrom vector_b = [19.8386221838, 27.6252824132, 3.578968457e-11]*Angstrom vector_c = [1.16187980075e-07, -1.26274423177e-07, 6.3321977205]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.030770362466, 0.048074147326, 0.220743489305], [ 0.130770159089, 0.048074603241, 0.220735405958], [ 0.069229773395, 0.076925550145, 0.720737905664], [ 0.169229819473, 0.076925497158, 0.720736770652], [ 0.069946582899, 0.075133764401, 0.279265874749], [ 0.169946371344, 0.075133974141, 0.279264557717], [ 0.030053503221, 0.049866400415, 0.779266578555], [ 0.130053661958, 0.049865657614, 0.779263828396], [ 0.030770362463, 0.173074147323, 0.220743489305], [ 0.130770159102, 0.173074603237, 0.220735405958], [ 0.069229773393, 0.201925550138, 0.720737905663], [ 0.169229819489, 0.201925497157, 0.720736770653], [ 0.069946582925, 0.200133764398, 0.279265874748], [ 0.16994637133 , 0.200133974142, 0.279264557717], [ 0.03005350321 , 0.174866400414, 0.779266578555], [ 0.130053661939, 0.174865657603, 0.779263828396], [ 0.030770362467, 0.298074147319, 0.220743489305], [ 0.130770159104, 0.298074603237, 0.220735405959], [ 0.0692297734 , 0.326925550138, 0.720737905663], [ 0.169229819483, 0.326925497151, 0.720736770652], [ 0.069946582908, 0.325133764386, 0.279265874749], [ 0.16994637133 , 0.325133974157, 0.279264557717], [ 0.030053503228, 0.299866400411, 0.779266578556], [ 0.130053661941, 0.299865657603, 0.779263828397], [ 0.030770362469, 0.423074147325, 0.220743489305], [ 0.130770159095, 0.423074603237, 0.220735405959], [ 0.069229773393, 0.451925550143, 0.720737905662], [ 0.169229819475, 0.451925497147, 0.720736770653], [ 0.069946582919, 0.450133764389, 0.279265874748], [ 0.169946371346, 0.450133974162, 0.279264557717], [ 0.030053503218, 0.424866400395, 0.779266578556], [ 0.130053661939, 0.424865657613, 0.779263828397], [ 0.030770362457, 0.548074147324, 0.220743489305], [ 0.130770159088, 0.548074603235, 0.220735405959], [ 0.069229773383, 0.576925550145, 0.720737905663], [ 0.169229819481, 0.576925497147, 0.720736770653], [ 0.069946582919, 0.575133764399, 0.279265874748], [ 0.169946371322, 0.575133974163, 0.279264557717], [ 0.030053503235, 0.549866400405, 0.779266578556], [ 0.130053661958, 0.54986565762 , 0.779263828397], [ 0.03077036244 , 0.67307414733 , 0.220743489304], [ 0.130770159101, 0.673074603243, 0.220735405958], [ 0.069229773377, 0.701925550148, 0.720737905663], [ 0.169229819493, 0.701925497162, 0.720736770653], [ 0.069946582941, 0.700133764397, 0.279265874748], [ 0.169946371333, 0.700133974146, 0.279264557717], [ 0.030053503241, 0.674866400405, 0.779266578556], [ 0.130053661922, 0.674865657612, 0.779263828396], [ 0.030770362444, 0.798074147332, 0.220743489304], [ 0.130770159109, 0.798074603247, 0.220735405958], [ 0.069229773396, 0.826925550153, 0.720737905664], [ 0.169229819487, 0.826925497161, 0.720736770654], [ 0.069946582892, 0.825133764388, 0.279265874748], [ 0.169946371322, 0.825133974144, 0.279264557718], [ 0.030053503252, 0.799866400407, 0.779266578556], [ 0.130053661934, 0.799865657602, 0.779263828396], [ 0.030770362468, 0.923074147331, 0.220743489304], [ 0.130770159104, 0.923074603238, 0.220735405958], [ 0.069229773399, 0.951925550145, 0.720737905664], [ 0.169229819466, 0.951925497151, 0.720736770654], [ 0.069946582905, 0.950133764399, 0.279265874749], [ 0.169946371355, 0.950133974158, 0.279264557718], [ 0.0300535032 , 0.924866400409, 0.779266578555], [ 0.130053661925, 0.924865657618, 0.779263828396], [ 0.230770362456, 0.048074147336, 0.220743489304], [ 0.330770159103, 0.048074603237, 0.220735405957], [ 0.2692297734 , 0.076925550146, 0.720737905664], [ 0.369229819484, 0.076925497144, 0.720736770656], [ 0.269946582906, 0.075133764378, 0.279265874753], [ 0.369946371333, 0.075133974158, 0.279264557723], [ 0.230053503237, 0.04986640038 , 0.779266578553], [ 0.33005366194 , 0.049865657613, 0.779263828391], [ 0.230770362456, 0.17307414733 , 0.220743489305], [ 0.330770159097, 0.173074603233, 0.220735405957], [ 0.269229773383, 0.201925550148, 0.720737905664], [ 0.36922981948 , 0.201925497143, 0.720736770656], [ 0.269946582927, 0.200133764398, 0.279265874753], [ 0.369946371339, 0.200133974159, 0.279264557723], [ 0.230053503234, 0.174866400392, 0.779266578553], [ 0.330053661937, 0.174865657614, 0.779263828391], [ 0.230770362444, 0.298074147327, 0.220743489304], [ 0.330770159096, 0.298074603235, 0.220735405957], [ 0.269229773383, 0.326925550147, 0.720737905664], [ 0.369229819487, 0.326925497149, 0.720736770656], [ 0.269946582912, 0.3251337644 , 0.279265874753], [ 0.369946371325, 0.325133974161, 0.279264557723], [ 0.230053503251, 0.299866400404, 0.779266578552], [ 0.330053661944, 0.29986565762 , 0.779263828392], [ 0.230770362444, 0.42307414733 , 0.220743489304], [ 0.330770159105, 0.423074603242, 0.220735405955], [ 0.269229773384, 0.451925550149, 0.720737905665], [ 0.369229819495, 0.451925497156, 0.720736770657], [ 0.269946582929, 0.450133764393, 0.279265874752], [ 0.369946371318, 0.450133974146, 0.279264557723], [ 0.230053503232, 0.424866400406, 0.779266578553], [ 0.330053661928, 0.424865657609, 0.779263828391], [ 0.230770362452, 0.548074147333, 0.220743489303], [ 0.330770159109, 0.54807460324 , 0.220735405955], [ 0.269229773398, 0.576925550145, 0.720737905665], [ 0.369229819486, 0.576925497149, 0.720736770658], [ 0.269946582902, 0.575133764386, 0.279265874752], [ 0.369946371329, 0.575133974159, 0.279264557724], [ 0.230053503245, 0.549866400398, 0.779266578552], [ 0.330053661923, 0.549865657608, 0.779263828391], [ 0.230770362458, 0.673074147337, 0.220743489303], [ 0.330770159094, 0.673074603237, 0.220735405955], [ 0.269229773388, 0.701925550147, 0.720737905666], [ 0.369229819487, 0.70192549714 , 0.720736770656], [ 0.269946582919, 0.700133764385, 0.279265874753], [ 0.369946371329, 0.700133974165, 0.279264557723], [ 0.230053503224, 0.674866400384, 0.779266578552], [ 0.330053661945, 0.674865657623, 0.779263828391], [ 0.230770362437, 0.798074147332, 0.220743489303], [ 0.330770159104, 0.798074603233, 0.220735405955], [ 0.269229773379, 0.826925550143, 0.720737905665], [ 0.366057523663, 0.834170562873, 0.72073677047 ], [ 0.269946582934, 0.825133764407, 0.279265874752], [ 0.366774075473, 0.832379039873, 0.279264557537], [ 0.230053503256, 0.799866400398, 0.779266578552], [ 0.330053661929, 0.799865657622, 0.779263828391], [ 0.230770362437, 0.923074147333, 0.220743489303], [ 0.327597863278, 0.930319668967, 0.220735405769], [ 0.269229773396, 0.951925550142, 0.720737905664], [ 0.366057523657, 0.959170562876, 0.72073677047 ], [ 0.269946582913, 0.950133764384, 0.279265874752], [ 0.366774075485, 0.957379039876, 0.279264557537], [ 0.230053503255, 0.924866400403, 0.779266578552], [ 0.326881366074, 0.93211072333 , 0.779263828205], [ 0.430770362447, 0.048074147322, 0.2207434893 ], [ 0.530770159101, 0.048074603236, 0.220735405952], [ 0.469229773386, 0.076925550143, 0.720737905668], [ 0.569229819498, 0.076925497154, 0.720736770659], [ 0.469946582913, 0.075133764408, 0.279265874755], [ 0.569946371313, 0.075133974153, 0.279264557725], [ 0.430053503247, 0.049866400401, 0.779266578548], [ 0.530053661939, 0.049865657617, 0.779263828388], [ 0.43077036245 , 0.173074147326, 0.2207434893 ], [ 0.530770159111, 0.173074603243, 0.220735405952], [ 0.469229773391, 0.201925550147, 0.720737905668], [ 0.569229819493, 0.201925497151, 0.720736770659], [ 0.469946582917, 0.200133764389, 0.279265874756], [ 0.569946371318, 0.200133974154, 0.279264557726], [ 0.430053503236, 0.17486640041 , 0.779266578548], [ 0.530053661923, 0.174865657602, 0.779263828388], [ 0.430770362457, 0.298074147332, 0.2207434893 ], [ 0.530770159104, 0.29807460324 , 0.220735405952], [ 0.469229773397, 0.326925550145, 0.720737905669], [ 0.566057523646, 0.334170562876, 0.720736770473], [ 0.469946582907, 0.325133764387, 0.279265874756], [ 0.566774075496, 0.332379039887, 0.27926455754 ], [ 0.430053503231, 0.299866400395, 0.779266578547], [ 0.530053661926, 0.299865657619, 0.779263828388], [ 0.430770362455, 0.423074147332, 0.2207434893 ], [ 0.527597863258, 0.430319668966, 0.220735405765], [ 0.469229773387, 0.45192555015 , 0.720737905669], [ 0.566057523647, 0.459170562875, 0.720736770473], [ 0.469946582917, 0.450133764398, 0.279265874756], [ 0.56677407548 , 0.457379039877, 0.279264557539], [ 0.430053503233, 0.424866400394, 0.779266578548], [ 0.526881366102, 0.43211072334 , 0.779263828201], [ 0.430770362447, 0.548074147329, 0.2207434893 ], [ 0.527597863264, 0.555319668965, 0.220735405765], [ 0.466057477549, 0.584170615867, 0.720737905482], [ 0.569229819483, 0.576925497151, 0.72073677066 ], [ 0.466774287076, 0.58237883013 , 0.279265874569], [ 0.569946371339, 0.575133974151, 0.279264557725], [ 0.430053503238, 0.549866400414, 0.779266578548], [ 0.526881366083, 0.557110723343, 0.779263828201], [ 0.427598066615, 0.680319213055, 0.220743489113], [ 0.530770159096, 0.673074603246, 0.220735405951], [ 0.466057477557, 0.709170615869, 0.720737905483], [ 0.569229819482, 0.701925497153, 0.720736770659], [ 0.466774287071, 0.70737883011 , 0.279265874569], [ 0.569946371338, 0.700133974139, 0.279264557725], [ 0.42688120739 , 0.682111466127, 0.779266578361], [ 0.530053661945, 0.674865657604, 0.779263828388], [ 0.427598066621, 0.805319213057, 0.220743489114], [ 0.530770159096, 0.798074603238, 0.220735405952], [ 0.469229773391, 0.826925550141, 0.720737905669], [ 0.569229819479, 0.826925497149, 0.72073677066 ], [ 0.469946582925, 0.825133764389, 0.279265874755], [ 0.569946371333, 0.825133974151, 0.279264557725], [ 0.42688120739 , 0.807111466117, 0.779266578362], [ 0.530053661944, 0.799865657603, 0.779263828389], [ 0.430770362452, 0.923074147325, 0.220743489301], [ 0.530770159095, 0.923074603236, 0.220735405952], [ 0.469229773384, 0.951925550144, 0.720737905668], [ 0.569229819477, 0.951925497153, 0.720736770659], [ 0.469946582927, 0.950133764388, 0.279265874756], [ 0.569946371347, 0.950133974152, 0.279264557725], [ 0.430053503244, 0.924866400398, 0.779266578548], [ 0.530053661938, 0.924865657613, 0.779263828389], [ 0.630770362458, 0.04807414733 , 0.2207434893 ], [ 0.727597863263, 0.055319668962, 0.220735405767], [ 0.66605747755 , 0.08417061587 , 0.720737905482], [ 0.769229819495, 0.076925497138, 0.720736770656], [ 0.666774287086, 0.08237883012 , 0.27926587457 ], [ 0.769946371321, 0.075133974166, 0.279264557723], [ 0.630053503224, 0.049866400398, 0.779266578548], [ 0.726881366089, 0.057110723342, 0.779263828202], [ 0.627598066609, 0.180319213057, 0.220743489113], [ 0.730770159105, 0.173074603235, 0.220735405953], [ 0.666057477549, 0.20917061587 , 0.720737905481], [ 0.769229819488, 0.201925497145, 0.720736770656], [ 0.666774287072, 0.207378830121, 0.27926587457 ], [ 0.769946371329, 0.200133974155, 0.279264557724], [ 0.626881207407, 0.182111466131, 0.779266578361], [ 0.730053661932, 0.174865657615, 0.779263828388], [ 0.62759806661 , 0.305319213054, 0.220743489113], [ 0.730770159101, 0.298074603236, 0.220735405953], [ 0.669229773392, 0.326925550138, 0.720737905668], [ 0.769229819492, 0.32692549714 , 0.720736770656], [ 0.669946582919, 0.325133764398, 0.279265874756], [ 0.769946371314, 0.32513397416 , 0.279264557723], [ 0.626881207389, 0.307111466128, 0.77926657836 ], [ 0.730053661935, 0.299865657618, 0.779263828388], [ 0.630770362448, 0.423074147329, 0.2207434893 ], [ 0.730770159102, 0.423074603235, 0.220735405953], [ 0.669229773389, 0.451925550139, 0.720737905668], [ 0.769229819487, 0.451925497141, 0.720736770657], [ 0.669946582924, 0.450133764397, 0.279265874756], [ 0.769946371344, 0.450133974151, 0.279264557723], [ 0.630053503244, 0.424866400403, 0.779266578548], [ 0.730053661924, 0.424865657616, 0.779263828388], [ 0.630770362448, 0.548074147329, 0.220743489299], [ 0.7307701591 , 0.548074603235, 0.220735405953], [ 0.669229773392, 0.576925550138, 0.720737905668], [ 0.769229819491, 0.57692549714 , 0.720736770657], [ 0.669946582914, 0.575133764388, 0.279265874755], [ 0.769946371316, 0.575133974155, 0.279264557723], [ 0.630053503244, 0.549866400399, 0.779266578548], [ 0.73005366195 , 0.549865657607, 0.779263828388], [ 0.63077036245 , 0.673074147327, 0.220743489299], [ 0.730770159102, 0.673074603231, 0.220735405953], [ 0.669229773386, 0.701925550139, 0.720737905668], [ 0.769229819491, 0.701925497148, 0.720736770657], [ 0.669946582938, 0.700133764392, 0.279265874755], [ 0.769946371334, 0.700133974153, 0.279264557723], [ 0.630053503238, 0.67486640039 , 0.779266578548], [ 0.730053661926, 0.674865657616, 0.779263828389], [ 0.630770362443, 0.798074147325, 0.220743489299], [ 0.730770159106, 0.798074603244, 0.220735405953], [ 0.669229773389, 0.826925550146, 0.720737905668], [ 0.769229819499, 0.826925497158, 0.720736770656], [ 0.669946582914, 0.825133764393, 0.279265874755], [ 0.769946371316, 0.82513397415 , 0.279264557723], [ 0.630053503263, 0.7998664004 , 0.779266578548], [ 0.730053661933, 0.799865657602, 0.779263828388], [ 0.630770362456, 0.923074147334, 0.220743489299], [ 0.730770159106, 0.923074603245, 0.220735405954], [ 0.669229773395, 0.951925550151, 0.720737905668], [ 0.769229819499, 0.951925497151, 0.720736770657], [ 0.66994658291 , 0.950133764375, 0.279265874755], [ 0.769946371316, 0.950133974153, 0.279264557723], [ 0.630053503231, 0.92486640039 , 0.779266578547], [ 0.730053661935, 0.924865657599, 0.779263828389], [ 0.830770362448, 0.048074147324, 0.220743489303], [ 0.930770159093, 0.048074603242, 0.220735405957], [ 0.869229773386, 0.076925550142, 0.720737905665], [ 0.969229819503, 0.076925497144, 0.720736770653], [ 0.869946582922, 0.075133764387, 0.279265874752], [ 0.969946371301, 0.075133974157, 0.279264557717], [ 0.830053503239, 0.049866400412, 0.77926657855 ], [ 0.930053661961, 0.0498656576 , 0.779263828394], [ 0.830770362448, 0.173074147332, 0.220743489303], [ 0.930770159107, 0.173074603232, 0.220735405957], [ 0.869229773386, 0.201925550136, 0.720737905664], [ 0.969229819506, 0.201925497134, 0.720736770653], [ 0.869946582944, 0.200133764386, 0.279265874753], [ 0.969946371327, 0.200133974163, 0.279264557717], [ 0.830053503232, 0.174866400395, 0.77926657855 ], [ 0.930053661921, 0.174865657613, 0.779263828394], [ 0.830770362447, 0.298074147322, 0.220743489304], [ 0.930770159106, 0.298074603231, 0.220735405957], [ 0.869229773396, 0.326925550131, 0.720737905665], [ 0.969229819508, 0.32692549713 , 0.720736770652], [ 0.869946582913, 0.325133764389, 0.279265874752], [ 0.969946371304, 0.325133974164, 0.279264557716], [ 0.830053503253, 0.299866400409, 0.779266578551], [ 0.930053661948, 0.299865657612, 0.779263828394], [ 0.830770362454, 0.423074147323, 0.220743489303], [ 0.930770159112, 0.42307460323 , 0.220735405957], [ 0.869229773394, 0.451925550133, 0.720737905664], [ 0.96922981951 , 0.45192549714 , 0.720736770653], [ 0.869946582934, 0.450133764389, 0.279265874752], [ 0.969946371318, 0.450133974161, 0.279264557716], [ 0.830053503229, 0.424866400398, 0.779266578551], [ 0.93005366192 , 0.424865657615, 0.779263828394], [ 0.830770362454, 0.548074147322, 0.220743489303], [ 0.930770159115, 0.548074603239, 0.220735405957], [ 0.869229773396, 0.576925550143, 0.720737905664], [ 0.969229819507, 0.576925497147, 0.720736770653], [ 0.869946582913, 0.575133764384, 0.279265874752], [ 0.969946371304, 0.575133974156, 0.279264557716], [ 0.830053503249, 0.549866400399, 0.779266578551], [ 0.930053661929, 0.549865657606, 0.779263828394], [ 0.830770362462, 0.673074147329, 0.220743489302], [ 0.930770159114, 0.67307460324 , 0.220735405958], [ 0.869229773401, 0.701925550146, 0.720737905664], [ 0.969229819488, 0.701925497148, 0.720736770654], [ 0.869946582903, 0.700133764389, 0.279265874751], [ 0.969946371333, 0.700133974161, 0.279264557717], [ 0.83005350323 , 0.674866400393, 0.77926657855 ], [ 0.930053661915, 0.674865657609, 0.779263828395], [ 0.830770362467, 0.798074147334, 0.220743489303], [ 0.930770159095, 0.798074603241, 0.220735405957], [ 0.869229773393, 0.826925550151, 0.720737905665], [ 0.969229819472, 0.826925497145, 0.720736770653], [ 0.869946582906, 0.825133764384, 0.279265874752], [ 0.969946371333, 0.82513397416 , 0.279264557716], [ 0.830053503215, 0.799866400398, 0.779266578551], [ 0.930053661951, 0.799865657612, 0.779263828395], [ 0.830770362455, 0.923074147328, 0.220743489303], [ 0.930770159092, 0.923074603232, 0.220735405957], [ 0.869229773384, 0.95192555014 , 0.720737905665], [ 0.969229819483, 0.951925497147, 0.720736770653], [ 0.869946582928, 0.950133764407, 0.279265874752], [ 0.969946371342, 0.950133974161, 0.279264557717], [ 0.830053503229, 0.924866400404, 0.779266578551], [ 0.930053661936, 0.924865657623, 0.779263828394]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [48.1406738598, -4.25026977662e-06, -8.50860346089e-08]*Angstrom vector_b = [19.2562672713, 28.3006700611, 2.68422634275e-11]*Angstrom vector_c = [1.39556687556e-07, -1.50619244883e-07, 6.48890780932]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.031411118339, 0.046472258843, 0.213415011541], [ 0.131410956621, 0.046472608386, 0.213404900929], [ 0.068588996288, 0.078527488442, 0.713408117943], [ 0.168589042498, 0.078527442458, 0.713406650832], [ 0.069126663184, 0.077183610865, 0.286595829735], [ 0.169126405588, 0.077183831336, 0.286594170757], [ 0.030873456826, 0.047816460966, 0.786596587455], [ 0.130873594503, 0.047815893139, 0.786593141803], [ 0.031411118336, 0.171472258841, 0.213415011541], [ 0.131410956631, 0.171472608384, 0.21340490093 ], [ 0.068588996287, 0.203527488437, 0.713408117942], [ 0.16858904251 , 0.203527442457, 0.713406650832], [ 0.069126663203, 0.202183610863, 0.286595829735], [ 0.169126405577, 0.202183831337, 0.286594170757], [ 0.030873456818, 0.172816460965, 0.786596587456], [ 0.130873594489, 0.17281589313 , 0.786593141804], [ 0.031411118339, 0.296472258838, 0.213415011541], [ 0.131410956633, 0.296472608384, 0.21340490093 ], [ 0.068588996292, 0.328527488437, 0.713408117942], [ 0.168589042506, 0.328527442452, 0.713406650832], [ 0.069126663191, 0.327183610854, 0.286595829735], [ 0.169126405577, 0.327183831347, 0.286594170757], [ 0.030873456831, 0.297816460963, 0.786596587456], [ 0.130873594491, 0.29781589313 , 0.786593141804], [ 0.03141111834 , 0.421472258842, 0.213415011541], [ 0.131410956626, 0.421472608383, 0.21340490093 ], [ 0.068588996286, 0.453527488441, 0.713408117942], [ 0.1685890425 , 0.453527442449, 0.713406650832], [ 0.069126663199, 0.452183610856, 0.286595829734], [ 0.169126405589, 0.452183831352, 0.286594170757], [ 0.030873456824, 0.422816460951, 0.786596587456], [ 0.13087359449 , 0.422815893138, 0.786593141804], [ 0.031411118332, 0.546472258841, 0.213415011541], [ 0.13141095662 , 0.546472608382, 0.21340490093 ], [ 0.068588996279, 0.578527488442, 0.713408117942], [ 0.168589042505, 0.578527442449, 0.713406650833], [ 0.069126663199, 0.577183610864, 0.286595829734], [ 0.169126405571, 0.577183831352, 0.286594170757], [ 0.030873456836, 0.547816460959, 0.786596587456], [ 0.130873594504, 0.547815893143, 0.786593141804], [ 0.031411118319, 0.671472258846, 0.213415011541], [ 0.13141095663 , 0.671472608388, 0.213404900929], [ 0.068588996275, 0.703527488444, 0.713408117942], [ 0.168589042513, 0.70352744246 , 0.713406650833], [ 0.069126663215, 0.702183610862, 0.286595829734], [ 0.169126405579, 0.70218383134 , 0.286594170757], [ 0.030873456841, 0.672816460959, 0.786596587456], [ 0.130873594477, 0.672815893137, 0.786593141803], [ 0.031411118322, 0.796472258847, 0.213415011541], [ 0.131410956636, 0.796472608391, 0.213404900929], [ 0.068588996289, 0.828527488448, 0.713408117943], [ 0.168589042509, 0.82852744246 , 0.713406650834], [ 0.069126663178, 0.827183610855, 0.286595829734], [ 0.169126405571, 0.827183831338, 0.286594170758], [ 0.030873456849, 0.797816460961, 0.786596587456], [ 0.130873594486, 0.79781589313 , 0.786593141803], [ 0.031411118339, 0.921472258847, 0.21341501154 ], [ 0.131410956632, 0.921472608384, 0.21340490093 ], [ 0.068588996291, 0.953527488442, 0.713408117943], [ 0.168589042493, 0.953527442452, 0.713406650833], [ 0.069126663188, 0.952183610864, 0.286595829735], [ 0.169126405596, 0.952183831349, 0.286594170758], [ 0.03087345681 , 0.922816460962, 0.786596587455], [ 0.130873594479, 0.922815893142, 0.786593141803], [ 0.231411118331, 0.04647225885 , 0.21341501154 ], [ 0.331410956632, 0.046472608383, 0.213404900928], [ 0.268588996292, 0.078527488443, 0.713408117943], [ 0.368589042507, 0.078527442447, 0.713406650835], [ 0.269126663189, 0.077183610848, 0.286595829738], [ 0.369126405579, 0.077183831348, 0.286594170762], [ 0.230873456837, 0.04781646094 , 0.786596587454], [ 0.33087359449 , 0.047815893138, 0.7865931418 ], [ 0.231411118331, 0.171472258845, 0.213415011541], [ 0.331410956627, 0.171472608381, 0.213404900928], [ 0.268588996279, 0.203527488444, 0.713408117943], [ 0.368589042503, 0.203527442447, 0.713406650835], [ 0.269126663205, 0.202183610863, 0.286595829738], [ 0.369126405584, 0.202183831349, 0.286594170762], [ 0.230873456835, 0.172816460949, 0.786596587454], [ 0.330873594488, 0.172815893138, 0.7865931418 ], [ 0.231411118322, 0.296472258844, 0.21341501154 ], [ 0.331410956626, 0.296472608382, 0.213404900929], [ 0.268588996279, 0.328527488444, 0.713408117943], [ 0.368589042509, 0.328527442451, 0.713406650835], [ 0.269126663194, 0.327183610864, 0.286595829738], [ 0.369126405573, 0.327183831351, 0.286594170762], [ 0.230873456848, 0.297816460958, 0.786596587453], [ 0.330873594494, 0.297815893143, 0.7865931418 ], [ 0.231411118322, 0.421472258846, 0.21341501154 ], [ 0.331410956633, 0.421472608388, 0.213404900927], [ 0.26858899628 , 0.453527488445, 0.713408117943], [ 0.368589042515, 0.453527442456, 0.713406650835], [ 0.269126663206, 0.452183610859, 0.286595829737], [ 0.369126405568, 0.45218383134 , 0.286594170762], [ 0.230873456834, 0.42281646096 , 0.786596587454], [ 0.330873594481, 0.422815893135, 0.786593141799], [ 0.231411118328, 0.546472258848, 0.21341501154 ], [ 0.331410956636, 0.546472608386, 0.213404900927], [ 0.26858899629 , 0.578527488442, 0.713408117943], [ 0.368589042508, 0.578527442451, 0.713406650836], [ 0.269126663186, 0.577183610854, 0.286595829737], [ 0.369126405577, 0.577183831349, 0.286594170763], [ 0.230873456843, 0.547816460954, 0.786596587453], [ 0.330873594478, 0.547815893134, 0.7865931418 ], [ 0.231411118333, 0.671472258851, 0.213415011539], [ 0.331410956625, 0.671472608383, 0.213404900927], [ 0.268588996283, 0.703527488444, 0.713408117944], [ 0.368589042509, 0.703527442444, 0.713406650835], [ 0.269126663199, 0.702183610853, 0.286595829738], [ 0.369126405577, 0.702183831354, 0.286594170762], [ 0.230873456828, 0.672816460943, 0.786596587453], [ 0.330873594494, 0.672815893145, 0.7865931418 ], [ 0.231411118317, 0.796472258848, 0.21341501154 ], [ 0.331410956633, 0.796472608381, 0.213404900927], [ 0.268588996276, 0.828527488441, 0.713408117944], [ 0.366209820641, 0.833961241744, 0.713406650695], [ 0.26912666321 , 0.827183610869, 0.286595829737], [ 0.366747183684, 0.832617630635, 0.286594170622], [ 0.230873456852, 0.797816460954, 0.786596587453], [ 0.330873594482, 0.797815893145, 0.786593141799], [ 0.231411118316, 0.921472258848, 0.21341501154 ], [ 0.329031734763, 0.926906407681, 0.213404900788], [ 0.268588996289, 0.95352748844 , 0.713408117943], [ 0.366209820637, 0.958961241746, 0.713406650696], [ 0.269126663194, 0.952183610852, 0.286595829737], [ 0.366747183693, 0.957617630637, 0.286594170622], [ 0.230873456851, 0.922816460957, 0.786596587453], [ 0.328494372591, 0.928249692425, 0.78659314166 ], [ 0.431411118324, 0.04647225884 , 0.213415011537], [ 0.53141095663 , 0.046472608383, 0.213404900925], [ 0.468588996281, 0.078527488441, 0.713408117946], [ 0.568589042517, 0.078527442455, 0.713406650837], [ 0.469126663194, 0.07718361087 , 0.28659582974 ], [ 0.569126405564, 0.077183831345, 0.286594170764], [ 0.430873456845, 0.047816460956, 0.78659658745 ], [ 0.530873594489, 0.047815893141, 0.786593141798], [ 0.431411118326, 0.171472258843, 0.213415011538], [ 0.531410956638, 0.171472608388, 0.213404900925], [ 0.468588996285, 0.203527488444, 0.713408117946], [ 0.568589042513, 0.203527442453, 0.713406650837], [ 0.469126663197, 0.202183610856, 0.28659582974 ], [ 0.569126405568, 0.202183831345, 0.286594170764], [ 0.430873456836, 0.172816460962, 0.78659658745 ], [ 0.530873594477, 0.172815893129, 0.786593141797], [ 0.431411118332, 0.296472258847, 0.213415011537], [ 0.531410956632, 0.296472608386, 0.213404900925], [ 0.46858899629 , 0.328527488442, 0.713408117946], [ 0.566209820628, 0.333961241746, 0.713406650697], [ 0.46912666319 , 0.327183610854, 0.28659582974 ], [ 0.566747183702, 0.332617630646, 0.286594170624], [ 0.430873456833, 0.297816460952, 0.78659658745 ], [ 0.530873594479, 0.297815893142, 0.786593141797], [ 0.43141111833 , 0.421472258848, 0.213415011537], [ 0.529031734748, 0.42690640768 , 0.213404900785], [ 0.468588996282, 0.453527488446, 0.713408117947], [ 0.566209820629, 0.458961241746, 0.713406650697], [ 0.469126663197, 0.452183610863, 0.28659582974 ], [ 0.56674718369 , 0.457617630638, 0.286594170624], [ 0.430873456834, 0.42281646095 , 0.78659658745 ], [ 0.528494372612, 0.428249692433, 0.786593141657], [ 0.431411118324, 0.546472258845, 0.213415011537], [ 0.529031734753, 0.551906407679, 0.213404900785], [ 0.466209774404, 0.583961287734, 0.713408117807], [ 0.568589042506, 0.578527442452, 0.713406650837], [ 0.466747441317, 0.582617410162, 0.2865958296 ], [ 0.569126405584, 0.577183831343, 0.286594170764], [ 0.430873456839, 0.547816460966, 0.78659658745 ], [ 0.528494372597, 0.553249692435, 0.786593141657], [ 0.42903189645 , 0.67690605814 , 0.213415011397], [ 0.531410956627, 0.67147260839 , 0.213404900924], [ 0.46620977441 , 0.708961287735, 0.713408117807], [ 0.568589042505, 0.703527442454, 0.713406650837], [ 0.466747441313, 0.707617410147, 0.2865958296 ], [ 0.569126405583, 0.702183831334, 0.286594170763], [ 0.428494234952, 0.67825026025 , 0.78659658731 ], [ 0.530873594494, 0.672815893131, 0.786593141797], [ 0.429031896454, 0.801906058141, 0.213415011398], [ 0.531410956627, 0.796472608384, 0.213404900925], [ 0.468588996285, 0.828527488439, 0.713408117946], [ 0.568589042503, 0.828527442451, 0.713406650838], [ 0.469126663203, 0.827183610856, 0.28659582974 ], [ 0.569126405579, 0.827183831343, 0.286594170763], [ 0.428494234952, 0.803250260243, 0.78659658731 ], [ 0.530873594493, 0.79781589313 , 0.786593141798], [ 0.431411118328, 0.921472258842, 0.213415011538], [ 0.531410956626, 0.921472608383, 0.213404900925], [ 0.46858899628 , 0.953527488441, 0.713408117946], [ 0.568589042501, 0.953527442454, 0.713406650837], [ 0.469126663205, 0.952183610855, 0.28659582974 ], [ 0.56912640559 , 0.952183831344, 0.286594170763], [ 0.430873456843, 0.922816460953, 0.78659658745 ], [ 0.530873594489, 0.922815893138, 0.786593141798], [ 0.631411118333, 0.046472258846, 0.213415011537], [ 0.729031734752, 0.051906407677, 0.213404900786], [ 0.666209774404, 0.083961287736, 0.713408117806], [ 0.768589042515, 0.078527442443, 0.713406650835], [ 0.666747441324, 0.082617410154, 0.286595829601], [ 0.76912640557 , 0.077183831354, 0.286594170762], [ 0.630873456828, 0.047816460954, 0.78659658745 ], [ 0.728494372602, 0.053249692435, 0.786593141657], [ 0.629031896446, 0.176906058141, 0.213415011397], [ 0.731410956633, 0.171472608382, 0.213404900926], [ 0.666209774403, 0.208961287736, 0.713408117806], [ 0.76858904251 , 0.203527442448, 0.713406650835], [ 0.666747441313, 0.207617410155, 0.286595829601], [ 0.769126405576, 0.202183831346, 0.286594170762], [ 0.628494234965, 0.178250260253, 0.786596587309], [ 0.730873594484, 0.172815893139, 0.786593141797], [ 0.629031896446, 0.301906058139, 0.213415011397], [ 0.73141095663 , 0.296472608383, 0.213404900926], [ 0.668588996286, 0.328527488437, 0.713408117946], [ 0.768589042512, 0.328527442444, 0.713406650835], [ 0.669126663199, 0.327183610862, 0.28659582974 ], [ 0.769126405565, 0.32718383135 , 0.286594170762], [ 0.628494234951, 0.303250260251, 0.786596587309], [ 0.730873594487, 0.297815893142, 0.786593141797], [ 0.631411118325, 0.421472258845, 0.213415011537], [ 0.731410956631, 0.421472608382, 0.213404900926], [ 0.668588996284, 0.453527488438, 0.713408117946], [ 0.768589042509, 0.453527442445, 0.713406650835], [ 0.669126663202, 0.452183610862, 0.28659582974 ], [ 0.769126405588, 0.452183831343, 0.286594170762], [ 0.630873456842, 0.422816460957, 0.78659658745 ], [ 0.730873594478, 0.42281589314 , 0.786593141797], [ 0.631411118325, 0.546472258845, 0.213415011537], [ 0.731410956629, 0.546472608382, 0.213404900926], [ 0.668588996286, 0.578527488437, 0.713408117946], [ 0.768589042512, 0.578527442444, 0.713406650835], [ 0.669126663195, 0.577183610855, 0.28659582974 ], [ 0.769126405566, 0.577183831346, 0.286594170762], [ 0.630873456843, 0.547816460954, 0.78659658745 ], [ 0.730873594498, 0.547815893133, 0.786593141798], [ 0.631411118326, 0.671472258843, 0.213415011537], [ 0.731410956631, 0.671472608379, 0.213404900926], [ 0.668588996281, 0.703527488438, 0.713408117946], [ 0.768589042512, 0.70352744245 , 0.713406650835], [ 0.669126663213, 0.702183610858, 0.28659582974 ], [ 0.76912640558 , 0.702183831345, 0.286594170761], [ 0.630873456838, 0.672816460948, 0.78659658745 ], [ 0.73087359448 , 0.67281589314 , 0.786593141798], [ 0.631411118321, 0.796472258842, 0.213415011537], [ 0.731410956634, 0.796472608388, 0.213404900926], [ 0.668588996283, 0.828527488443, 0.713408117946], [ 0.768589042518, 0.828527442458, 0.713406650835], [ 0.669126663195, 0.827183610859, 0.28659582974 ], [ 0.769126405567, 0.827183831342, 0.286594170761], [ 0.630873456857, 0.797816460955, 0.78659658745 ], [ 0.730873594485, 0.797815893129, 0.786593141798], [ 0.631411118331, 0.921472258849, 0.213415011536], [ 0.731410956634, 0.92147260839 , 0.213404900927], [ 0.668588996288, 0.953527488447, 0.713408117946], [ 0.768589042518, 0.953527442452, 0.713406650835], [ 0.669126663192, 0.952183610846, 0.28659582974 ], [ 0.769126405566, 0.952183831345, 0.286594170762], [ 0.630873456833, 0.922816460948, 0.786596587449], [ 0.730873594486, 0.922815893127, 0.786593141798], [ 0.831411118325, 0.046472258842, 0.213415011539], [ 0.931410956624, 0.046472608387, 0.213404900929], [ 0.868588996281, 0.07852748844 , 0.713408117944], [ 0.968589042521, 0.078527442447, 0.713406650832], [ 0.869126663201, 0.077183610855, 0.286595829737], [ 0.969126405555, 0.077183831347, 0.286594170757], [ 0.830873456839, 0.047816460964, 0.786596587452], [ 0.930873594506, 0.047815893128, 0.786593141802], [ 0.831411118325, 0.171472258847, 0.21341501154 ], [ 0.931410956634, 0.17147260838 , 0.213404900929], [ 0.868588996281, 0.203527488436, 0.713408117943], [ 0.968589042523, 0.20352744244 , 0.713406650833], [ 0.869126663218, 0.202183610854, 0.286595829738], [ 0.969126405574, 0.202183831352, 0.286594170757], [ 0.830873456834, 0.172816460951, 0.786596587452], [ 0.930873594476, 0.172815893138, 0.786593141802], [ 0.831411118324, 0.29647225884 , 0.21341501154 ], [ 0.931410956634, 0.296472608379, 0.213404900928], [ 0.868588996288, 0.328527488432, 0.713408117943], [ 0.968589042525, 0.328527442437, 0.713406650832], [ 0.869126663194, 0.327183610856, 0.286595829738], [ 0.969126405557, 0.327183831353, 0.286594170757], [ 0.83087345685 , 0.297816460961, 0.786596587452], [ 0.930873594496, 0.297815893137, 0.786593141801], [ 0.831411118329, 0.421472258841, 0.21341501154 ], [ 0.931410956639, 0.421472608378, 0.213404900929], [ 0.868588996287, 0.453527488433, 0.713408117943], [ 0.968589042526, 0.453527442444, 0.713406650833], [ 0.86912666321 , 0.452183610856, 0.286595829737], [ 0.969126405568, 0.45218383135 , 0.286594170757], [ 0.830873456831, 0.422816460953, 0.786596587452], [ 0.930873594475, 0.422815893139, 0.786593141802], [ 0.83141111833 , 0.54647225884 , 0.21341501154 ], [ 0.931410956641, 0.546472608385, 0.213404900929], [ 0.868588996289, 0.578527488441, 0.713408117943], [ 0.968589042524, 0.57852744245 , 0.713406650832], [ 0.869126663194, 0.577183610852, 0.286595829737], [ 0.969126405558, 0.577183831347, 0.286594170757], [ 0.830873456847, 0.547816460954, 0.786596587452], [ 0.930873594482, 0.547815893133, 0.786593141802], [ 0.831411118335, 0.671472258845, 0.213415011539], [ 0.93141095664 , 0.671472608386, 0.213404900929], [ 0.868588996293, 0.703527488443, 0.713408117943], [ 0.96858904251 , 0.70352744245 , 0.713406650833], [ 0.869126663187, 0.702183610856, 0.286595829737], [ 0.969126405579, 0.702183831351, 0.286594170757], [ 0.830873456833, 0.67281646095 , 0.786596587452], [ 0.930873594472, 0.672815893135, 0.786593141803], [ 0.831411118339, 0.796472258849, 0.213415011539], [ 0.931410956626, 0.796472608387, 0.213404900929], [ 0.868588996287, 0.828527488447, 0.713408117944], [ 0.968589042498, 0.828527442448, 0.713406650832], [ 0.869126663189, 0.827183610852, 0.286595829737], [ 0.969126405579, 0.82718383135 , 0.286594170757], [ 0.830873456821, 0.797816460954, 0.786596587452], [ 0.930873594498, 0.797815893137, 0.786593141802], [ 0.83141111833 , 0.921472258845, 0.213415011539], [ 0.931410956623, 0.92147260838 , 0.213404900929], [ 0.86858899628 , 0.953527488439, 0.713408117943], [ 0.968589042506, 0.953527442449, 0.713406650833], [ 0.869126663206, 0.952183610869, 0.286595829737], [ 0.969126405586, 0.952183831351, 0.286594170757], [ 0.830873456832, 0.922816460958, 0.786596587452], [ 0.930873594487, 0.922815893146, 0.786593141802]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [46.6847859593, -2.83351318442e-06, -5.67240230726e-08]*Angstrom vector_b = [18.6739123589, 28.976057709, 1.7894842285e-11]*Angstrom vector_c = [1.62925395037e-07, -1.74964066588e-07, 6.64561789815]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.032051874211, 0.04487037036 , 0.206086533777], [ 0.132051754154, 0.044870613532, 0.206074395901], [ 0.067948219181, 0.08012942674 , 0.706078330222], [ 0.167948265524, 0.080129387757, 0.706076531012], [ 0.068306743469, 0.079233457329, 0.293925784721], [ 0.168306439831, 0.079233688531, 0.293923783797], [ 0.03169341043 , 0.045766521518, 0.793926596356], [ 0.131693527049, 0.045766128663, 0.793922455211], [ 0.032051874209, 0.169870370358, 0.206086533777], [ 0.13205175416 , 0.16987061353 , 0.206074395901], [ 0.06794821918 , 0.205129426736, 0.706078330221], [ 0.167948265532, 0.205129387757, 0.706076531012], [ 0.068306743481, 0.204233457327, 0.293925784721], [ 0.168306439824, 0.204233688531, 0.293923783797], [ 0.031693410425, 0.170766521517, 0.793926596356], [ 0.13169352704 , 0.170766128657, 0.793922455211], [ 0.032051874211, 0.294870370356, 0.206086533777], [ 0.132051754161, 0.29487061353 , 0.206074395902], [ 0.067948219184, 0.330129426736, 0.706078330221], [ 0.167948265529, 0.330129387754, 0.706076531012], [ 0.068306743473, 0.329233457321, 0.293925784721], [ 0.168306439824, 0.329233688538, 0.293923783797], [ 0.031693410434, 0.295766521515, 0.793926596356], [ 0.131693527041, 0.295766128657, 0.793922455211], [ 0.032051874212, 0.419870370359, 0.206086533777], [ 0.132051754157, 0.41987061353 , 0.206074395901], [ 0.06794821918 , 0.455129426738, 0.706078330221], [ 0.167948265525, 0.455129387752, 0.706076531012], [ 0.068306743479, 0.454233457323, 0.293925784721], [ 0.168306439832, 0.454233688541, 0.293923783797], [ 0.031693410429, 0.420766521507, 0.793926596356], [ 0.13169352704 , 0.420766128663, 0.793922455211], [ 0.032051874206, 0.544870370359, 0.206086533777], [ 0.132051754153, 0.544870613529, 0.206074395901], [ 0.067948219175, 0.580129426739, 0.706078330221], [ 0.167948265528, 0.580129387752, 0.706076531012], [ 0.068306743479, 0.579233457328, 0.293925784721], [ 0.16830643982 , 0.579233688541, 0.293923783797], [ 0.031693410437, 0.545766521512, 0.793926596356], [ 0.131693527049, 0.545766128666, 0.793922455211], [ 0.032051874197, 0.669870370362, 0.206086533777], [ 0.13205175416 , 0.669870613533, 0.206074395901], [ 0.067948219172, 0.705129426741, 0.706078330221], [ 0.167948265534, 0.705129387759, 0.706076531012], [ 0.068306743489, 0.704233457327, 0.29392578472 ], [ 0.168306439825, 0.704233688533, 0.293923783798], [ 0.03169341044 , 0.670766521513, 0.793926596356], [ 0.131693527032, 0.670766128662, 0.793922455211], [ 0.032051874199, 0.794870370362, 0.206086533777], [ 0.132051754164, 0.794870613535, 0.206074395901], [ 0.067948219182, 0.830129426744, 0.706078330221], [ 0.167948265531, 0.830129387759, 0.706076531013], [ 0.068306743465, 0.829233457323, 0.293925784721], [ 0.16830643982 , 0.829233688532, 0.293923783798], [ 0.031693410446, 0.795766521514, 0.793926596356], [ 0.131693527038, 0.795766128657, 0.793922455211], [ 0.032051874211, 0.919870370362, 0.206086533777], [ 0.132051754161, 0.919870613531, 0.206074395901], [ 0.067948219183, 0.95512942674 , 0.706078330222], [ 0.16794826552 , 0.955129387754, 0.706076531012], [ 0.068306743471, 0.954233457328, 0.293925784721], [ 0.168306439836, 0.954233688539, 0.293923783798], [ 0.03169341042 , 0.920766521514, 0.793926596356], [ 0.131693527033, 0.920766128665, 0.793922455211], [ 0.232051874206, 0.044870370364, 0.206086533777], [ 0.332051754161, 0.04487061353 , 0.2060743959 ], [ 0.267948219183, 0.08012942674 , 0.706078330222], [ 0.367948265529, 0.08012938775 , 0.706076531014], [ 0.268306743472, 0.079233457318, 0.293925784723], [ 0.368306439826, 0.079233688539, 0.293923783801], [ 0.231693410438, 0.0457665215 , 0.793926596354], [ 0.331693527041, 0.045766128663, 0.793922455208], [ 0.232051874206, 0.169870370361, 0.206086533777], [ 0.332051754158, 0.169870613528, 0.2060743959 ], [ 0.267948219175, 0.205129426741, 0.706078330221], [ 0.367948265527, 0.20512938775 , 0.706076531013], [ 0.268306743483, 0.204233457327, 0.293925784723], [ 0.368306439829, 0.204233688539, 0.293923783801], [ 0.231693410436, 0.170766521506, 0.793926596354], [ 0.331693527039, 0.170766128663, 0.793922455208], [ 0.2320518742 , 0.29487037036 , 0.206086533777], [ 0.332051754157, 0.294870613529, 0.2060743959 ], [ 0.267948219175, 0.330129426741, 0.706078330221], [ 0.367948265531, 0.330129387753, 0.706076531014], [ 0.268306743475, 0.329233457328, 0.293925784723], [ 0.368306439822, 0.32923368854 , 0.293923783801], [ 0.231693410445, 0.295766521512, 0.793926596354], [ 0.331693527043, 0.295766128666, 0.793922455208], [ 0.2320518742 , 0.419870370361, 0.206086533777], [ 0.332051754161, 0.419870613533, 0.2060743959 ], [ 0.267948219175, 0.455129426742, 0.706078330222], [ 0.367948265535, 0.455129387756, 0.706076531014], [ 0.268306743483, 0.454233457325, 0.293925784723], [ 0.368306439818, 0.454233688533, 0.293923783801], [ 0.231693410435, 0.420766521513, 0.793926596354], [ 0.331693527034, 0.420766128661, 0.793922455208], [ 0.232051874204, 0.544870370363, 0.206086533776], [ 0.332051754164, 0.544870613532, 0.2060743959 ], [ 0.267948219182, 0.580129426739, 0.706078330222], [ 0.367948265531, 0.580129387753, 0.706076531014], [ 0.26830674347 , 0.579233457321, 0.293925784723], [ 0.368306439824, 0.579233688539, 0.293923783801], [ 0.231693410442, 0.545766521509, 0.793926596354], [ 0.331693527032, 0.54576612866 , 0.793922455208], [ 0.232051874207, 0.669870370365, 0.206086533776], [ 0.332051754156, 0.66987061353 , 0.2060743959 ], [ 0.267948219178, 0.705129426741, 0.706078330223], [ 0.367948265531, 0.705129387748, 0.706076531014], [ 0.268306743479, 0.704233457321, 0.293925784723], [ 0.368306439824, 0.704233688543, 0.293923783801], [ 0.231693410432, 0.670766521502, 0.793926596354], [ 0.331693527043, 0.670766128667, 0.793922455208], [ 0.232051874196, 0.794870370363, 0.206086533776], [ 0.332051754161, 0.794870613528, 0.206074395899], [ 0.267948219173, 0.830129426739, 0.706078330222], [ 0.366362117619, 0.833751920615, 0.706076530921], [ 0.268306743486, 0.829233457332, 0.293925784723], [ 0.366720291896, 0.832856221396, 0.293923783707], [ 0.231693410447, 0.795766521509, 0.793926596354], [ 0.331693527035, 0.795766128667, 0.793922455208], [ 0.232051874196, 0.919870370363, 0.206086533776], [ 0.330465606248, 0.923493146395, 0.206074395807], [ 0.267948219182, 0.955129426738, 0.706078330222], [ 0.366362117616, 0.958751920616, 0.706076530921], [ 0.268306743475, 0.95423345732 , 0.293925784722], [ 0.366720291902, 0.957856221398, 0.293923783707], [ 0.231693410447, 0.920766521511, 0.793926596354], [ 0.330107379108, 0.924388661521, 0.793922455115], [ 0.432051874201, 0.044870370357, 0.206086533775], [ 0.53205175416 , 0.04487061353 , 0.206074395898], [ 0.467948219177, 0.080129426739, 0.706078330224], [ 0.567948265536, 0.080129387755, 0.706076531015], [ 0.468306743476, 0.079233457333, 0.293925784724], [ 0.568306439815, 0.079233688537, 0.293923783802], [ 0.431693410443, 0.045766521511, 0.793926596352], [ 0.53169352704 , 0.045766128664, 0.793922455207], [ 0.432051874202, 0.16987037036 , 0.206086533775], [ 0.532051754165, 0.169870613533, 0.206074395898], [ 0.467948219179, 0.205129426741, 0.706078330224], [ 0.567948265534, 0.205129387754, 0.706076531015], [ 0.468306743477, 0.204233457323, 0.293925784724], [ 0.568306439818, 0.204233688537, 0.293923783802], [ 0.431693410437, 0.170766521515, 0.793926596352], [ 0.531693527032, 0.170766128657, 0.793922455206], [ 0.432051874206, 0.294870370363, 0.206086533774], [ 0.532051754161, 0.294870613531, 0.206074395898], [ 0.467948219182, 0.33012942674 , 0.706078330224], [ 0.56636211761 , 0.333751920616, 0.706076530922], [ 0.468306743472, 0.329233457322, 0.293925784724], [ 0.566720291907, 0.332856221404, 0.293923783709], [ 0.431693410435, 0.295766521508, 0.793926596352], [ 0.531693527033, 0.295766128666, 0.793922455206], [ 0.432051874205, 0.419870370363, 0.206086533775], [ 0.530465606238, 0.423493146395, 0.206074395804], [ 0.467948219177, 0.455129426742, 0.706078330224], [ 0.566362117611, 0.458751920616, 0.706076530922], [ 0.468306743477, 0.454233457327, 0.293925784725], [ 0.566720291899, 0.457856221398, 0.293923783709], [ 0.431693410436, 0.420766521507, 0.793926596352], [ 0.530107379122, 0.424388661526, 0.793922455113], [ 0.432051874201, 0.544870370361, 0.206086533774], [ 0.530465606241, 0.548493146394, 0.206074395805], [ 0.466362071258, 0.583751959601, 0.706078330131], [ 0.567948265529, 0.580129387754, 0.706076531015], [ 0.466720595557, 0.582855990193, 0.293925784631], [ 0.568306439828, 0.579233688535, 0.293923783802], [ 0.431693410439, 0.545766521517, 0.793926596352], [ 0.530107379112, 0.549388661528, 0.793922455113], [ 0.430465726285, 0.673492903224, 0.206086533681], [ 0.532051754157, 0.669870613534, 0.206074395898], [ 0.466362071262, 0.708751959601, 0.706078330131], [ 0.567948265529, 0.705129387755, 0.706076531015], [ 0.466720595554, 0.707855990183, 0.293925784631], [ 0.568306439828, 0.70423368853 , 0.293923783802], [ 0.430107262515, 0.674389054374, 0.793926596259], [ 0.531693527043, 0.670766128658, 0.793922455207], [ 0.430465726288, 0.798492903225, 0.206086533681], [ 0.532051754157, 0.79487061353 , 0.206074395898], [ 0.467948219179, 0.830129426737, 0.706078330224], [ 0.567948265527, 0.830129387753, 0.706076531015], [ 0.468306743481, 0.829233457323, 0.293925784724], [ 0.568306439826, 0.829233688535, 0.293923783802], [ 0.430107262514, 0.799389054368, 0.793926596259], [ 0.531693527043, 0.795766128657, 0.793922455207], [ 0.432051874204, 0.919870370359, 0.206086533775], [ 0.532051754157, 0.919870613529, 0.206074395898], [ 0.467948219176, 0.955129426739, 0.706078330224], [ 0.567948265526, 0.955129387755, 0.706076531015], [ 0.468306743483, 0.954233457323, 0.293925784724], [ 0.568306439833, 0.954233688536, 0.293923783801], [ 0.431693410441, 0.920766521509, 0.793926596352], [ 0.53169352704 , 0.920766128663, 0.793922455207], [ 0.632051874207, 0.044870370362, 0.206086533774], [ 0.730465606241, 0.048493146393, 0.206074395805], [ 0.666362071259, 0.083751959602, 0.706078330131], [ 0.767948265535, 0.080129387748, 0.706076531013], [ 0.666720595562, 0.082855990188, 0.293925784631], [ 0.768306439819, 0.079233688543, 0.293923783801], [ 0.631693410432, 0.045766521509, 0.793926596352], [ 0.730107379115, 0.049388661527, 0.793922455113], [ 0.630465726282, 0.173492903225, 0.206086533681], [ 0.732051754162, 0.169870613529, 0.206074395899], [ 0.666362071258, 0.208751959602, 0.70607833013 ], [ 0.767948265531, 0.205129387751, 0.706076531014], [ 0.666720595555, 0.207855990189, 0.293925784631], [ 0.768306439823, 0.204233688537, 0.293923783801], [ 0.630107262523, 0.174389054375, 0.793926596258], [ 0.731693527037, 0.170766128663, 0.793922455206], [ 0.630465726282, 0.298492903224, 0.206086533681], [ 0.732051754159, 0.294870613529, 0.206074395899], [ 0.667948219179, 0.330129426736, 0.706078330224], [ 0.767948265533, 0.330129387749, 0.706076531014], [ 0.668306743479, 0.329233457327, 0.293925784725], [ 0.768306439816, 0.32923368854 , 0.293923783801], [ 0.630107262514, 0.299389054374, 0.793926596258], [ 0.731693527038, 0.295766128665, 0.793922455206], [ 0.632051874202, 0.419870370361, 0.206086533774], [ 0.73205175416 , 0.419870613529, 0.206074395898], [ 0.667948219178, 0.455129426737, 0.706078330224], [ 0.767948265531, 0.455129387749, 0.706076531014], [ 0.668306743481, 0.454233457327, 0.293925784724], [ 0.768306439831, 0.454233688535, 0.293923783801], [ 0.631693410441, 0.420766521511, 0.793926596352], [ 0.731693527033, 0.420766128664, 0.793922455206], [ 0.632051874202, 0.544870370361, 0.206086533774], [ 0.732051754159, 0.544870613529, 0.206074395898], [ 0.66794821918 , 0.580129426736, 0.706078330224], [ 0.767948265533, 0.580129387748, 0.706076531014], [ 0.668306743476, 0.579233457323, 0.293925784724], [ 0.768306439817, 0.579233688538, 0.2939237838 ], [ 0.631693410442, 0.545766521509, 0.793926596352], [ 0.731693527046, 0.54576612866 , 0.793922455207], [ 0.632051874202, 0.66987037036 , 0.206086533774], [ 0.73205175416 , 0.669870613527, 0.206074395899], [ 0.667948219177, 0.705129426736, 0.706078330224], [ 0.767948265533, 0.705129387752, 0.706076531014], [ 0.668306743488, 0.704233457324, 0.293925784724], [ 0.768306439826, 0.704233688536, 0.2939237838 ], [ 0.631693410438, 0.670766521505, 0.793926596352], [ 0.731693527034, 0.670766128664, 0.793922455207], [ 0.632051874199, 0.794870370359, 0.206086533774], [ 0.732051754162, 0.794870613533, 0.206074395898], [ 0.667948219178, 0.83012942674 , 0.706078330223], [ 0.767948265537, 0.830129387757, 0.706076531014], [ 0.668306743476, 0.829233457325, 0.293925784724], [ 0.768306439817, 0.829233688535, 0.2939237838 ], [ 0.631693410451, 0.79576652151 , 0.793926596352], [ 0.731693527037, 0.795766128657, 0.793922455207], [ 0.632051874205, 0.919870370364, 0.206086533774], [ 0.732051754162, 0.919870613534, 0.206074395899], [ 0.667948219181, 0.955129426743, 0.706078330224], [ 0.767948265537, 0.955129387754, 0.706076531014], [ 0.668306743474, 0.954233457316, 0.293925784724], [ 0.768306439817, 0.954233688537, 0.293923783801], [ 0.631693410435, 0.920766521505, 0.793926596352], [ 0.731693527038, 0.920766128655, 0.793922455207], [ 0.832051874201, 0.044870370359, 0.206086533776], [ 0.932051754155, 0.044870613532, 0.2060743959 ], [ 0.867948219177, 0.080129426738, 0.706078330222], [ 0.967948265539, 0.080129387751, 0.706076531012], [ 0.86830674348 , 0.079233457322, 0.293925784723], [ 0.968306439809, 0.079233688538, 0.293923783797], [ 0.831693410439, 0.045766521516, 0.793926596353], [ 0.931693527051, 0.045766128656, 0.793922455209], [ 0.832051874202, 0.169870370363, 0.206086533776], [ 0.932051754162, 0.169870613527, 0.206074395901], [ 0.867948219177, 0.205129426735, 0.706078330222], [ 0.967948265541, 0.205129387745, 0.706076531012], [ 0.868306743491, 0.204233457322, 0.293925784723], [ 0.968306439822, 0.204233688541, 0.293923783798], [ 0.831693410436, 0.170766521508, 0.793926596353], [ 0.931693527031, 0.170766128662, 0.793922455209], [ 0.832051874201, 0.294870370358, 0.206086533776], [ 0.932051754162, 0.294870613527, 0.2060743959 ], [ 0.867948219181, 0.330129426733, 0.706078330222], [ 0.967948265541, 0.330129387743, 0.706076531012], [ 0.868306743476, 0.329233457323, 0.293925784723], [ 0.968306439811, 0.329233688542, 0.293923783797], [ 0.831693410446, 0.295766521514, 0.793926596353], [ 0.931693527044, 0.295766128662, 0.793922455209], [ 0.832051874205, 0.419870370358, 0.206086533776], [ 0.932051754165, 0.419870613526, 0.206074395901], [ 0.86794821918 , 0.455129426733, 0.706078330221], [ 0.967948265542, 0.455129387748, 0.706076531012], [ 0.868306743486, 0.454233457323, 0.293925784722], [ 0.968306439818, 0.45423368854 , 0.293923783797], [ 0.831693410434, 0.420766521509, 0.793926596353], [ 0.93169352703 , 0.420766128664, 0.79392245521 ], [ 0.832051874205, 0.544870370357, 0.206086533776], [ 0.932051754167, 0.544870613531, 0.206074395901], [ 0.867948219182, 0.580129426739, 0.706078330222], [ 0.967948265541, 0.580129387752, 0.706076531012], [ 0.868306743475, 0.579233457321, 0.293925784722], [ 0.968306439811, 0.579233688538, 0.293923783797], [ 0.831693410444, 0.545766521509, 0.793926596354], [ 0.931693527035, 0.545766128659, 0.79392245521 ], [ 0.832051874208, 0.669870370361, 0.206086533776], [ 0.932051754166, 0.669870613532, 0.206074395901], [ 0.867948219184, 0.70512942674 , 0.706078330221], [ 0.967948265532, 0.705129387753, 0.706076531012], [ 0.86830674347 , 0.704233457323, 0.293925784722], [ 0.968306439826, 0.70423368854 , 0.293923783797], [ 0.831693410435, 0.670766521507, 0.793926596353], [ 0.931693527028, 0.670766128661, 0.79392245521 ], [ 0.832051874211, 0.794870370363, 0.206086533776], [ 0.932051754156, 0.794870613532, 0.206074395901], [ 0.86794821918 , 0.830129426743, 0.706078330222], [ 0.967948265524, 0.830129387751, 0.706076531012], [ 0.868306743472, 0.82923345732 , 0.293925784722], [ 0.968306439825, 0.82923368854 , 0.293923783797], [ 0.831693410427, 0.795766521509, 0.793926596353], [ 0.931693527046, 0.795766128662, 0.79392245521 ], [ 0.832051874205, 0.919870370361, 0.206086533776], [ 0.932051754155, 0.919870613528, 0.2060743959 ], [ 0.867948219176, 0.955129426737, 0.706078330222], [ 0.967948265529, 0.955129387752, 0.706076531012], [ 0.868306743483, 0.954233457332, 0.293925784722], [ 0.96830643983 , 0.954233688541, 0.293923783797], [ 0.831693410434, 0.920766521512, 0.793926596353], [ 0.931693527038, 0.920766128668, 0.79392245521 ]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [45.2288980588, -1.41675659221e-06, -2.83620115363e-08]*Angstrom vector_b = [18.0915574464, 29.6514453569, 8.9474211425e-12]*Angstrom vector_c = [1.86294102519e-07, -1.99308888294e-07, 6.80232798697]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.032692630083, 0.043268481876, 0.198758056013], [ 0.132692551686, 0.043268618677, 0.198743890872], [ 0.067307442074, 0.081731365037, 0.6987485425 ], [ 0.167307488549, 0.081731333057, 0.698746411191], [ 0.067486823753, 0.081283303793, 0.301255739707], [ 0.167486474075, 0.081283545725, 0.301253396838], [ 0.032513364035, 0.043716582069, 0.801256605256], [ 0.132513459595, 0.043716364188, 0.801251768618], [ 0.032692630082, 0.168268481876, 0.198758056013], [ 0.132692551689, 0.168268618677, 0.198743890873], [ 0.067307442074, 0.206731365035, 0.6987485425 ], [ 0.167307488553, 0.206731333057, 0.698746411191], [ 0.06748682376 , 0.206283303792, 0.301255739707], [ 0.167486474071, 0.206283545726, 0.301253396838], [ 0.032513364032, 0.168716582068, 0.801256605256], [ 0.13251345959 , 0.168716364185, 0.801251768618], [ 0.032692630083, 0.293268481875, 0.198758056013], [ 0.13269255169 , 0.293268618677, 0.198743890873], [ 0.067307442075, 0.331731365035, 0.6987485425 ], [ 0.167307488552, 0.331731333055, 0.698746411191], [ 0.067486823756, 0.331283303789, 0.301255739707], [ 0.167486474071, 0.331283545729, 0.301253396838], [ 0.032513364036, 0.293716582068, 0.801256605256], [ 0.132513459591, 0.293716364185, 0.801251768618], [ 0.032692630083, 0.418268481876, 0.198758056013], [ 0.132692551687, 0.418268618676, 0.198743890873], [ 0.067307442073, 0.456731365036, 0.6987485425 ], [ 0.16730748855 , 0.456731333054, 0.698746411191], [ 0.067486823758, 0.45628330379 , 0.301255739707], [ 0.167486474075, 0.456283545731, 0.301253396838], [ 0.032513364034, 0.418716582064, 0.801256605256], [ 0.132513459591, 0.418716364187, 0.801251768618], [ 0.032692630081, 0.543268481876, 0.198758056013], [ 0.132692551685, 0.543268618676, 0.198743890873], [ 0.067307442071, 0.581731365037, 0.6987485425 ], [ 0.167307488552, 0.581731333054, 0.698746411192], [ 0.067486823758, 0.581283303793, 0.301255739707], [ 0.167486474069, 0.581283545731, 0.301253396838], [ 0.032513364038, 0.543716582066, 0.801256605256], [ 0.132513459595, 0.543716364189, 0.801251768618], [ 0.032692630076, 0.668268481877, 0.198758056013], [ 0.132692551689, 0.668268618678, 0.198743890872], [ 0.06730744207 , 0.706731365037, 0.6987485425 ], [ 0.167307488554, 0.706731333058, 0.698746411192], [ 0.067486823764, 0.706283303792, 0.301255739707], [ 0.167486474072, 0.706283545727, 0.301253396838], [ 0.03251336404 , 0.668716582066, 0.801256605256], [ 0.132513459586, 0.668716364187, 0.801251768618], [ 0.032692630077, 0.793268481878, 0.198758056013], [ 0.132692551691, 0.793268618679, 0.198743890872], [ 0.067307442074, 0.831731365039, 0.6987485425 ], [ 0.167307488553, 0.831731333058, 0.698746411192], [ 0.067486823751, 0.83128330379 , 0.301255739707], [ 0.167486474069, 0.831283545726, 0.301253396838], [ 0.032513364042, 0.793716582067, 0.801256605256], [ 0.132513459589, 0.793716364185, 0.801251768618], [ 0.032692630083, 0.918268481878, 0.198758056013], [ 0.132692551689, 0.918268618677, 0.198743890873], [ 0.067307442075, 0.956731365037, 0.6987485425 ], [ 0.167307488548, 0.956731333055, 0.698746411192], [ 0.067486823755, 0.956283303793, 0.301255739707], [ 0.167486474077, 0.95628354573 , 0.301253396838], [ 0.032513364029, 0.918716582067, 0.801256605256], [ 0.132513459587, 0.918716364189, 0.801251768618], [ 0.23269263008 , 0.043268481879, 0.198758056013], [ 0.332692551689, 0.043268618676, 0.198743890872], [ 0.267307442075, 0.081731365037, 0.6987485425 ], [ 0.367307488552, 0.081731333054, 0.698746411192], [ 0.267486823755, 0.081283303787, 0.301255739708], [ 0.367486474072, 0.081283545729, 0.301253396839], [ 0.232513364038, 0.04371658206 , 0.801256605255], [ 0.332513459591, 0.043716364187, 0.801251768617], [ 0.23269263008 , 0.168268481877, 0.198758056013], [ 0.332692551688, 0.168268618676, 0.198743890872], [ 0.267307442071, 0.206731365037, 0.6987485425 ], [ 0.367307488551, 0.206731333054, 0.698746411192], [ 0.26748682376 , 0.206283303792, 0.301255739708], [ 0.367486474073, 0.20628354573 , 0.301253396839], [ 0.232513364038, 0.168716582063, 0.801256605255], [ 0.33251345959 , 0.168716364187, 0.801251768617], [ 0.232692630077, 0.293268481877, 0.198758056013], [ 0.332692551687, 0.293268618676, 0.198743890872], [ 0.267307442071, 0.331731365037, 0.6987485425 ], [ 0.367307488553, 0.331731333055, 0.698746411192], [ 0.267486823757, 0.331283303793, 0.301255739708], [ 0.36748647407 , 0.33128354573 , 0.301253396839], [ 0.232513364042, 0.293716582066, 0.801256605255], [ 0.332513459592, 0.293716364189, 0.801251768617], [ 0.232692630077, 0.418268481877, 0.198758056013], [ 0.33269255169 , 0.418268618678, 0.198743890872], [ 0.267307442071, 0.456731365038, 0.6987485425 ], [ 0.367307488555, 0.456731333057, 0.698746411192], [ 0.267486823761, 0.456283303791, 0.301255739708], [ 0.367486474068, 0.456283545727, 0.301253396839], [ 0.232513364037, 0.418716582067, 0.801256605255], [ 0.332513459588, 0.418716364186, 0.801251768616], [ 0.232692630079, 0.543268481878, 0.198758056013], [ 0.332692551691, 0.543268618677, 0.198743890872], [ 0.267307442075, 0.581731365037, 0.6987485425 ], [ 0.367307488553, 0.581731333055, 0.698746411193], [ 0.267486823754, 0.581283303789, 0.301255739708], [ 0.367486474071, 0.58128354573 , 0.30125339684 ], [ 0.23251336404 , 0.543716582065, 0.801256605255], [ 0.332513459587, 0.543716364186, 0.801251768617], [ 0.232692630081, 0.668268481879, 0.198758056012], [ 0.332692551687, 0.668268618676, 0.198743890872], [ 0.267307442072, 0.706731365037, 0.698748542501], [ 0.367307488553, 0.706731333053, 0.698746411192], [ 0.267486823758, 0.706283303789, 0.301255739708], [ 0.367486474071, 0.706283545731, 0.301253396839], [ 0.232513364035, 0.668716582061, 0.801256605255], [ 0.332513459592, 0.66871636419 , 0.801251768617], [ 0.232692630076, 0.793268481878, 0.198758056013], [ 0.33269255169 , 0.793268618676, 0.198743890872], [ 0.26730744207 , 0.831731365036, 0.698748542501], [ 0.366514414597, 0.833542599486, 0.698746411146], [ 0.267486823762, 0.831283303794, 0.301255739708], [ 0.366693400107, 0.833094812158, 0.301253396793], [ 0.232513364043, 0.793716582065, 0.801256605255], [ 0.332513459588, 0.79371636419 , 0.801251768616], [ 0.232692630075, 0.918268481878, 0.198758056013], [ 0.331899477733, 0.920079885109, 0.198743890825], [ 0.267307442074, 0.956731365036, 0.6987485425 ], [ 0.366514414596, 0.958542599487, 0.698746411146], [ 0.267486823757, 0.956283303789, 0.301255739708], [ 0.36669340011 , 0.958094812159, 0.301253396793], [ 0.232513364043, 0.918716582066, 0.801256605255], [ 0.331720385624, 0.920527630616, 0.80125176857 ], [ 0.432692630078, 0.043268481875, 0.198758056012], [ 0.532692551689, 0.043268618676, 0.198743890871], [ 0.467307442072, 0.081731365036, 0.698748542501], [ 0.567307488556, 0.081731333056, 0.698746411193], [ 0.467486823757, 0.081283303795, 0.301255739709], [ 0.567486474067, 0.081283545728, 0.30125339684 ], [ 0.432513364041, 0.043716582065, 0.801256605254], [ 0.53251345959 , 0.043716364188, 0.801251768616], [ 0.432692630079, 0.168268481876, 0.198758056012], [ 0.532692551691, 0.168268618678, 0.198743890871], [ 0.467307442073, 0.206731365037, 0.698748542501], [ 0.567307488554, 0.206731333056, 0.698746411193], [ 0.467486823758, 0.20628330379 , 0.301255739709], [ 0.567486474068, 0.206283545728, 0.30125339684 ], [ 0.432513364038, 0.168716582067, 0.801256605254], [ 0.532513459586, 0.168716364184, 0.801251768616], [ 0.432692630081, 0.293268481878, 0.198758056012], [ 0.532692551689, 0.293268618677, 0.198743890871], [ 0.467307442075, 0.331731365037, 0.698748542501], [ 0.566514414593, 0.333542599487, 0.698746411146], [ 0.467486823755, 0.331283303789, 0.301255739709], [ 0.566693400113, 0.333094812162, 0.301253396793], [ 0.432513364037, 0.293716582064, 0.801256605254], [ 0.532513459587, 0.293716364189, 0.801251768616], [ 0.43269263008 , 0.418268481878, 0.198758056012], [ 0.531899477728, 0.420079885109, 0.198743890824], [ 0.467307442072, 0.456731365038, 0.698748542502], [ 0.566514414593, 0.458542599487, 0.698746411146], [ 0.467486823758, 0.456283303792, 0.301255739709], [ 0.566693400109, 0.458094812159, 0.301253396793], [ 0.432513364037, 0.418716582063, 0.801256605254], [ 0.531720385631, 0.420527630619, 0.801251768569], [ 0.432692630078, 0.543268481877, 0.198758056012], [ 0.53189947773 , 0.545079885108, 0.198743890824], [ 0.466514368113, 0.583542631467, 0.698748542455], [ 0.567307488552, 0.581731333055, 0.698746411193], [ 0.466693749798, 0.583094570225, 0.301255739662], [ 0.567486474073, 0.581283545728, 0.30125339684 ], [ 0.432513364039, 0.543716582069, 0.801256605254], [ 0.531720385626, 0.54552763062 , 0.801251768569], [ 0.43189955612 , 0.670079748309, 0.198758055965], [ 0.532692551688, 0.668268618679, 0.198743890871], [ 0.466514368115, 0.708542631468, 0.698748542455], [ 0.567307488552, 0.706731333056, 0.698746411193], [ 0.466693749796, 0.70809457022 , 0.301255739662], [ 0.567486474073, 0.706283545725, 0.30125339684 ], [ 0.431720290077, 0.670527848497, 0.801256605207], [ 0.532513459592, 0.668716364185, 0.801251768616], [ 0.431899556121, 0.795079748309, 0.198758055965], [ 0.532692551688, 0.793268618677, 0.198743890871], [ 0.467307442073, 0.831731365036, 0.698748542501], [ 0.567307488551, 0.831731333055, 0.698746411193], [ 0.46748682376 , 0.83128330379 , 0.301255739709], [ 0.567486474072, 0.831283545728, 0.30125339684 ], [ 0.431720290077, 0.795527848494, 0.801256605207], [ 0.532513459592, 0.793716364185, 0.801251768616], [ 0.432692630079, 0.918268481876, 0.198758056012], [ 0.532692551687, 0.918268618676, 0.198743890871], [ 0.467307442071, 0.956731365036, 0.698748542501], [ 0.56730748855 , 0.956731333056, 0.698746411193], [ 0.46748682376 , 0.95628330379 , 0.301255739709], [ 0.567486474075, 0.956283545728, 0.30125339684 ], [ 0.43251336404 , 0.918716582064, 0.801256605254], [ 0.53251345959 , 0.918716364187, 0.801251768616], [ 0.632692630081, 0.043268481877, 0.198758056012], [ 0.731899477729, 0.045079885108, 0.198743890825], [ 0.666514368113, 0.083542631468, 0.698748542455], [ 0.767307488555, 0.081731333052, 0.698746411192], [ 0.6666937498 , 0.083094570223, 0.301255739662], [ 0.767486474069, 0.081283545731, 0.301253396839], [ 0.632513364035, 0.043716582065, 0.801256605254], [ 0.731720385628, 0.04552763062 , 0.801251768569], [ 0.631899556119, 0.170079748309, 0.198758055965], [ 0.73269255169 , 0.168268618676, 0.198743890871], [ 0.666514368112, 0.208542631468, 0.698748542455], [ 0.767307488553, 0.206731333054, 0.698746411192], [ 0.666693749796, 0.208094570223, 0.301255739662], [ 0.767486474071, 0.206283545729, 0.301253396839], [ 0.631720290081, 0.170527848498, 0.801256605207], [ 0.732513459589, 0.168716364188, 0.801251768616], [ 0.631899556119, 0.295079748308, 0.198758055965], [ 0.732692551689, 0.293268618676, 0.198743890871], [ 0.667307442073, 0.331731365035, 0.698748542501], [ 0.767307488554, 0.331731333053, 0.698746411192], [ 0.667486823758, 0.331283303792, 0.301255739709], [ 0.767486474067, 0.33128354573 , 0.301253396839], [ 0.631720290076, 0.295527848497, 0.801256605207], [ 0.73251345959 , 0.293716364189, 0.801251768616], [ 0.632692630078, 0.418268481877, 0.198758056012], [ 0.732692551689, 0.418268618676, 0.198743890871], [ 0.667307442073, 0.456731365035, 0.698748542501], [ 0.767307488553, 0.456731333053, 0.698746411192], [ 0.667486823759, 0.456283303792, 0.301255739709], [ 0.767486474075, 0.456283545728, 0.301253396839], [ 0.63251336404 , 0.418716582066, 0.801256605254], [ 0.732513459587, 0.418716364188, 0.801251768616], [ 0.632692630078, 0.543268481877, 0.198758056012], [ 0.732692551689, 0.543268618676, 0.198743890871], [ 0.667307442073, 0.581731365035, 0.698748542501], [ 0.767307488554, 0.581731333053, 0.698746411192], [ 0.667486823757, 0.58128330379 , 0.301255739709], [ 0.767486474067, 0.581283545729, 0.301253396839], [ 0.63251336404 , 0.543716582065, 0.801256605254], [ 0.732513459593, 0.543716364186, 0.801251768616], [ 0.632692630079, 0.668268481876, 0.198758056012], [ 0.732692551689, 0.668268618675, 0.198743890871], [ 0.667307442072, 0.706731365035, 0.698748542501], [ 0.767307488554, 0.706731333055, 0.698746411192], [ 0.667486823763, 0.706283303791, 0.301255739709], [ 0.767486474072, 0.706283545728, 0.301253396839], [ 0.632513364039, 0.668716582063, 0.801256605254], [ 0.732513459587, 0.668716364188, 0.801251768616], [ 0.632692630077, 0.793268481876, 0.198758056012], [ 0.73269255169 , 0.793268618678, 0.198743890871], [ 0.667307442072, 0.831731365037, 0.698748542501], [ 0.767307488556, 0.831731333057, 0.698746411192], [ 0.667486823757, 0.831283303791, 0.301255739709], [ 0.767486474068, 0.831283545727, 0.301253396839], [ 0.632513364045, 0.793716582065, 0.801256605254], [ 0.732513459589, 0.793716364184, 0.801251768616], [ 0.63269263008 , 0.918268481878, 0.198758056011], [ 0.73269255169 , 0.918268618679, 0.198743890872], [ 0.667307442074, 0.956731365038, 0.698748542501], [ 0.767307488556, 0.956731333055, 0.698746411192], [ 0.667486823756, 0.956283303787, 0.301255739709], [ 0.767486474067, 0.956283545728, 0.301253396839], [ 0.632513364037, 0.918716582062, 0.801256605254], [ 0.732513459589, 0.918716364184, 0.801251768616], [ 0.832692630078, 0.043268481876, 0.198758056012], [ 0.932692551687, 0.043268618678, 0.198743890872], [ 0.867307442072, 0.081731365036, 0.698748542501], [ 0.967307488557, 0.081731333054, 0.698746411191], [ 0.867486823759, 0.08128330379 , 0.301255739708], [ 0.967486474064, 0.081283545729, 0.301253396838], [ 0.832513364039, 0.043716582068, 0.801256605255], [ 0.932513459596, 0.043716364184, 0.801251768617], [ 0.832692630078, 0.168268481878, 0.198758056013], [ 0.93269255169 , 0.168268618675, 0.198743890872], [ 0.867307442072, 0.206731365035, 0.6987485425 ], [ 0.967307488558, 0.206731333051, 0.698746411192], [ 0.867486823765, 0.206283303789, 0.301255739708], [ 0.96748647407 , 0.206283545731, 0.301253396838], [ 0.832513364037, 0.168716582064, 0.801256605255], [ 0.932513459586, 0.168716364187, 0.801251768617], [ 0.832692630078, 0.293268481875, 0.198758056013], [ 0.93269255169 , 0.293268618675, 0.198743890872], [ 0.867307442074, 0.331731365033, 0.6987485425 ], [ 0.967307488558, 0.33173133305 , 0.698746411191], [ 0.867486823757, 0.33128330379 , 0.301255739708], [ 0.967486474064, 0.331283545731, 0.301253396838], [ 0.832513364043, 0.293716582067, 0.801256605255], [ 0.932513459593, 0.293716364187, 0.801251768617], [ 0.83269263008 , 0.418268481876, 0.198758056013], [ 0.932692551692, 0.418268618675, 0.198743890872], [ 0.867307442074, 0.456731365034, 0.6987485425 ], [ 0.967307488559, 0.456731333053, 0.698746411192], [ 0.867486823762, 0.45628330379 , 0.301255739708], [ 0.967486474068, 0.45628354573 , 0.301253396838], [ 0.832513364036, 0.418716582064, 0.801256605255], [ 0.932513459586, 0.418716364188, 0.801251768617], [ 0.83269263008 , 0.543268481875, 0.198758056013], [ 0.932692551692, 0.543268618677, 0.198743890872], [ 0.867307442074, 0.581731365036, 0.6987485425 ], [ 0.967307488558, 0.581731333055, 0.698746411191], [ 0.867486823757, 0.581283303789, 0.301255739708], [ 0.967486474065, 0.581283545729, 0.301253396838], [ 0.832513364042, 0.543716582065, 0.801256605255], [ 0.932513459588, 0.543716364186, 0.801251768617], [ 0.832692630082, 0.668268481877, 0.198758056012], [ 0.932692551692, 0.668268618677, 0.198743890872], [ 0.867307442076, 0.706731365037, 0.6987485425 ], [ 0.967307488553, 0.706731333055, 0.698746411192], [ 0.867486823754, 0.70628330379 , 0.301255739708], [ 0.967486474072, 0.70628354573 , 0.301253396838], [ 0.832513364037, 0.668716582063, 0.801256605255], [ 0.932513459585, 0.668716364186, 0.801251768618], [ 0.832692630083, 0.793268481878, 0.198758056012], [ 0.932692551687, 0.793268618678, 0.198743890872], [ 0.867307442074, 0.831731365038, 0.698748542501], [ 0.967307488549, 0.831731333054, 0.698746411191], [ 0.867486823755, 0.831283303789, 0.301255739708], [ 0.967486474072, 0.83128354573 , 0.301253396838], [ 0.832513364033, 0.793716582065, 0.801256605255], [ 0.932513459593, 0.793716364187, 0.801251768617], [ 0.83269263008 , 0.918268481877, 0.198758056012], [ 0.932692551686, 0.918268618675, 0.198743890872], [ 0.867307442071, 0.956731365036, 0.6987485425 ], [ 0.967307488552, 0.956731333054, 0.698746411192], [ 0.867486823761, 0.956283303794, 0.301255739708], [ 0.967486474074, 0.95628354573 , 0.301253396838], [ 0.832513364037, 0.918716582066, 0.801256605255], [ 0.93251345959 , 0.91871636419 , 0.801251768617]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [43.7730101583, 0.0, 0.0]*Angstrom vector_b = [17.5092025339, 30.3268330048, 0.0]*Angstrom vector_c = [2.0966281e-07, -2.2365371e-07, 6.9590380758]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium, Cadmium, Cadmium, Cadmium, Cadmium, Selenium, Selenium, Selenium, Selenium] # Define coordinates fractional_coordinates = [[ 0.033333385955, 0.041666593393, 0.191429578249], [ 0.133333349218, 0.041666623823, 0.191413385844], [ 0.066666664967, 0.083333303334, 0.691418754779], [ 0.166666711575, 0.083333278357, 0.691416291371], [ 0.066666904038, 0.083333150257, 0.308585694693], [ 0.166666508318, 0.08333340292 , 0.308583009878], [ 0.033333317639, 0.04166664262 , 0.808586614156], [ 0.133333392141, 0.041666599712, 0.808581082025], [ 0.033333385955, 0.166666593393, 0.191429578249], [ 0.133333349218, 0.166666623823, 0.191413385844], [ 0.066666664967, 0.208333303334, 0.691418754779], [ 0.166666711575, 0.208333278357, 0.691416291371], [ 0.066666904038, 0.208333150257, 0.308585694693], [ 0.166666508318, 0.20833340292 , 0.308583009878], [ 0.033333317639, 0.16666664262 , 0.808586614156], [ 0.133333392141, 0.166666599712, 0.808581082025], [ 0.033333385955, 0.291666593393, 0.191429578249], [ 0.133333349218, 0.291666623823, 0.191413385844], [ 0.066666664967, 0.333333303334, 0.691418754779], [ 0.166666711575, 0.333333278357, 0.691416291371], [ 0.066666904038, 0.333333150257, 0.308585694693], [ 0.166666508318, 0.33333340292 , 0.308583009878], [ 0.033333317639, 0.29166664262 , 0.808586614156], [ 0.133333392141, 0.291666599712, 0.808581082025], [ 0.033333385955, 0.416666593393, 0.191429578249], [ 0.133333349218, 0.416666623823, 0.191413385844], [ 0.066666664967, 0.458333303334, 0.691418754779], [ 0.166666711575, 0.458333278357, 0.691416291371], [ 0.066666904038, 0.458333150257, 0.308585694693], [ 0.166666508318, 0.45833340292 , 0.308583009878], [ 0.033333317639, 0.41666664262 , 0.808586614156], [ 0.133333392141, 0.416666599712, 0.808581082025], [ 0.033333385955, 0.541666593393, 0.191429578249], [ 0.133333349218, 0.541666623823, 0.191413385844], [ 0.066666664967, 0.583333303334, 0.691418754779], [ 0.166666711575, 0.583333278357, 0.691416291371], [ 0.066666904038, 0.583333150257, 0.308585694693], [ 0.166666508318, 0.58333340292 , 0.308583009878], [ 0.033333317639, 0.54166664262 , 0.808586614156], [ 0.133333392141, 0.541666599712, 0.808581082025], [ 0.033333385955, 0.666666593393, 0.191429578249], [ 0.133333349218, 0.666666623823, 0.191413385844], [ 0.066666664967, 0.708333303334, 0.691418754779], [ 0.166666711575, 0.708333278357, 0.691416291371], [ 0.066666904038, 0.708333150257, 0.308585694693], [ 0.166666508318, 0.70833340292 , 0.308583009878], [ 0.033333317639, 0.66666664262 , 0.808586614156], [ 0.133333392141, 0.666666599712, 0.808581082025], [ 0.033333385955, 0.791666593393, 0.191429578249], [ 0.133333349218, 0.791666623823, 0.191413385844], [ 0.066666664967, 0.833333303334, 0.691418754779], [ 0.166666711575, 0.833333278357, 0.691416291371], [ 0.066666904038, 0.833333150257, 0.308585694693], [ 0.166666508318, 0.83333340292 , 0.308583009878], [ 0.033333317639, 0.79166664262 , 0.808586614156], [ 0.133333392141, 0.791666599712, 0.808581082025], [ 0.033333385955, 0.916666593393, 0.191429578249], [ 0.133333349218, 0.916666623823, 0.191413385844], [ 0.066666664967, 0.958333303334, 0.691418754779], [ 0.166666711575, 0.958333278357, 0.691416291371], [ 0.066666904038, 0.958333150257, 0.308585694693], [ 0.166666508318, 0.95833340292 , 0.308583009878], [ 0.033333317639, 0.91666664262 , 0.808586614156], [ 0.133333392141, 0.916666599712, 0.808581082025], [ 0.233333385955, 0.041666593393, 0.191429578249], [ 0.333333349218, 0.041666623823, 0.191413385844], [ 0.266666664967, 0.083333303334, 0.691418754779], [ 0.366666711575, 0.083333278357, 0.691416291371], [ 0.266666904038, 0.083333150257, 0.308585694693], [ 0.366666508318, 0.08333340292 , 0.308583009878], [ 0.233333317639, 0.04166664262 , 0.808586614156], [ 0.333333392142, 0.041666599712, 0.808581082025], [ 0.233333385955, 0.166666593393, 0.191429578249], [ 0.333333349218, 0.166666623823, 0.191413385844], [ 0.266666664967, 0.208333303334, 0.691418754779], [ 0.366666711575, 0.208333278357, 0.691416291371], [ 0.266666904038, 0.208333150257, 0.308585694693], [ 0.366666508318, 0.20833340292 , 0.308583009878], [ 0.233333317639, 0.16666664262 , 0.808586614156], [ 0.333333392141, 0.166666599712, 0.808581082025], [ 0.233333385955, 0.291666593393, 0.191429578249], [ 0.333333349218, 0.291666623823, 0.191413385844], [ 0.266666664967, 0.333333303334, 0.691418754779], [ 0.366666711575, 0.333333278357, 0.691416291371], [ 0.266666904038, 0.333333150257, 0.308585694693], [ 0.366666508318, 0.33333340292 , 0.308583009878], [ 0.233333317639, 0.29166664262 , 0.808586614156], [ 0.333333392141, 0.291666599712, 0.808581082025], [ 0.233333385955, 0.416666593393, 0.191429578249], [ 0.333333349218, 0.416666623823, 0.191413385844], [ 0.266666664967, 0.458333303334, 0.691418754779], [ 0.366666711575, 0.458333278357, 0.691416291371], [ 0.266666904038, 0.458333150257, 0.308585694693], [ 0.366666508318, 0.45833340292 , 0.308583009878], [ 0.233333317639, 0.41666664262 , 0.808586614156], [ 0.333333392141, 0.416666599712, 0.808581082025], [ 0.233333385955, 0.541666593393, 0.191429578249], [ 0.333333349218, 0.541666623823, 0.191413385844], [ 0.266666664967, 0.583333303334, 0.691418754779], [ 0.366666711575, 0.583333278357, 0.691416291371], [ 0.266666904038, 0.583333150257, 0.308585694693], [ 0.366666508318, 0.58333340292 , 0.308583009878], [ 0.233333317639, 0.54166664262 , 0.808586614156], [ 0.333333392141, 0.541666599712, 0.808581082025], [ 0.233333385955, 0.666666593393, 0.191429578249], [ 0.333333349218, 0.666666623823, 0.191413385844], [ 0.266666664967, 0.708333303334, 0.691418754779], [ 0.366666711575, 0.708333278357, 0.691416291371], [ 0.266666904038, 0.708333150257, 0.308585694693], [ 0.366666508318, 0.70833340292 , 0.308583009878], [ 0.233333317639, 0.66666664262 , 0.808586614156], [ 0.333333392141, 0.666666599712, 0.808581082025], [ 0.233333385955, 0.791666593393, 0.191429578249], [ 0.333333349218, 0.791666623823, 0.191413385844], [ 0.266666664967, 0.833333303334, 0.691418754779], [ 0.366666711575, 0.833333278357, 0.691416291371], [ 0.266666904038, 0.833333150257, 0.308585694693], [ 0.366666508318, 0.83333340292 , 0.308583009878], [ 0.233333317639, 0.79166664262 , 0.808586614156], [ 0.333333392141, 0.791666599712, 0.808581082025], [ 0.233333385955, 0.916666593393, 0.191429578249], [ 0.333333349218, 0.916666623823, 0.191413385844], [ 0.266666664967, 0.958333303334, 0.691418754779], [ 0.366666711575, 0.958333278357, 0.691416291371], [ 0.266666904038, 0.958333150257, 0.308585694693], [ 0.366666508318, 0.95833340292 , 0.308583009878], [ 0.233333317639, 0.91666664262 , 0.808586614156], [ 0.333333392141, 0.916666599712, 0.808581082025], [ 0.433333385955, 0.041666593393, 0.191429578249], [ 0.533333349218, 0.041666623823, 0.191413385844], [ 0.466666664967, 0.083333303334, 0.691418754779], [ 0.566666711575, 0.083333278357, 0.691416291371], [ 0.466666904038, 0.083333150257, 0.308585694693], [ 0.566666508318, 0.08333340292 , 0.308583009878], [ 0.433333317639, 0.04166664262 , 0.808586614156], [ 0.533333392141, 0.041666599712, 0.808581082025], [ 0.433333385955, 0.166666593393, 0.191429578249], [ 0.533333349218, 0.166666623823, 0.191413385844], [ 0.466666664967, 0.208333303334, 0.691418754779], [ 0.566666711575, 0.208333278357, 0.691416291371], [ 0.466666904038, 0.208333150257, 0.308585694693], [ 0.566666508318, 0.20833340292 , 0.308583009878], [ 0.433333317639, 0.16666664262 , 0.808586614156], [ 0.533333392141, 0.166666599712, 0.808581082025], [ 0.433333385955, 0.291666593393, 0.191429578249], [ 0.533333349218, 0.291666623823, 0.191413385844], [ 0.466666664967, 0.333333303334, 0.691418754779], [ 0.566666711575, 0.333333278357, 0.691416291371], [ 0.466666904038, 0.333333150257, 0.308585694693], [ 0.566666508318, 0.33333340292 , 0.308583009878], [ 0.433333317639, 0.29166664262 , 0.808586614156], [ 0.533333392141, 0.291666599712, 0.808581082025], [ 0.433333385955, 0.416666593393, 0.191429578249], [ 0.533333349218, 0.416666623823, 0.191413385844], [ 0.466666664967, 0.458333303334, 0.691418754779], [ 0.566666711575, 0.458333278357, 0.691416291371], [ 0.466666904038, 0.458333150257, 0.308585694693], [ 0.566666508318, 0.45833340292 , 0.308583009878], [ 0.433333317639, 0.41666664262 , 0.808586614156], [ 0.533333392141, 0.416666599712, 0.808581082025], [ 0.433333385955, 0.541666593393, 0.191429578249], [ 0.533333349218, 0.541666623823, 0.191413385844], [ 0.466666664967, 0.583333303334, 0.691418754779], [ 0.566666711575, 0.583333278357, 0.691416291371], [ 0.466666904038, 0.583333150257, 0.308585694693], [ 0.566666508318, 0.58333340292 , 0.308583009878], [ 0.433333317639, 0.54166664262 , 0.808586614156], [ 0.533333392141, 0.541666599712, 0.808581082025], [ 0.433333385955, 0.666666593393, 0.191429578249], [ 0.533333349218, 0.666666623823, 0.191413385844], [ 0.466666664967, 0.708333303334, 0.691418754779], [ 0.566666711575, 0.708333278357, 0.691416291371], [ 0.466666904038, 0.708333150257, 0.308585694693], [ 0.566666508318, 0.70833340292 , 0.308583009878], [ 0.433333317639, 0.66666664262 , 0.808586614156], [ 0.533333392141, 0.666666599712, 0.808581082025], [ 0.433333385955, 0.791666593393, 0.191429578249], [ 0.533333349218, 0.791666623823, 0.191413385844], [ 0.466666664967, 0.833333303334, 0.691418754779], [ 0.566666711575, 0.833333278357, 0.691416291371], [ 0.466666904038, 0.833333150257, 0.308585694693], [ 0.566666508318, 0.83333340292 , 0.308583009878], [ 0.433333317639, 0.79166664262 , 0.808586614156], [ 0.533333392141, 0.791666599712, 0.808581082025], [ 0.433333385955, 0.916666593393, 0.191429578249], [ 0.533333349218, 0.916666623823, 0.191413385844], [ 0.466666664967, 0.958333303334, 0.691418754779], [ 0.566666711575, 0.958333278357, 0.691416291371], [ 0.466666904038, 0.958333150257, 0.308585694693], [ 0.566666508318, 0.95833340292 , 0.308583009878], [ 0.433333317639, 0.91666664262 , 0.808586614156], [ 0.533333392141, 0.916666599712, 0.808581082025], [ 0.633333385955, 0.041666593393, 0.191429578249], [ 0.733333349218, 0.041666623823, 0.191413385844], [ 0.666666664967, 0.083333303334, 0.691418754779], [ 0.766666711575, 0.083333278357, 0.691416291371], [ 0.666666904038, 0.083333150257, 0.308585694693], [ 0.766666508318, 0.08333340292 , 0.308583009878], [ 0.633333317639, 0.04166664262 , 0.808586614156], [ 0.733333392141, 0.041666599712, 0.808581082025], [ 0.633333385955, 0.166666593393, 0.191429578249], [ 0.733333349218, 0.166666623823, 0.191413385844], [ 0.666666664967, 0.208333303334, 0.691418754779], [ 0.766666711575, 0.208333278357, 0.691416291371], [ 0.666666904038, 0.208333150257, 0.308585694693], [ 0.766666508318, 0.20833340292 , 0.308583009878], [ 0.633333317639, 0.16666664262 , 0.808586614156], [ 0.733333392141, 0.166666599712, 0.808581082025], [ 0.633333385955, 0.291666593393, 0.191429578249], [ 0.733333349218, 0.291666623823, 0.191413385844], [ 0.666666664967, 0.333333303334, 0.691418754779], [ 0.766666711575, 0.333333278357, 0.691416291371], [ 0.666666904038, 0.333333150257, 0.308585694693], [ 0.766666508318, 0.33333340292 , 0.308583009878], [ 0.633333317639, 0.29166664262 , 0.808586614156], [ 0.733333392141, 0.291666599712, 0.808581082025], [ 0.633333385955, 0.416666593393, 0.191429578249], [ 0.733333349218, 0.416666623823, 0.191413385844], [ 0.666666664967, 0.458333303334, 0.691418754779], [ 0.766666711575, 0.458333278357, 0.691416291371], [ 0.666666904038, 0.458333150257, 0.308585694693], [ 0.766666508318, 0.45833340292 , 0.308583009878], [ 0.633333317639, 0.41666664262 , 0.808586614156], [ 0.733333392141, 0.416666599712, 0.808581082025], [ 0.633333385955, 0.541666593393, 0.191429578249], [ 0.733333349218, 0.541666623823, 0.191413385844], [ 0.666666664967, 0.583333303334, 0.691418754779], [ 0.766666711575, 0.583333278357, 0.691416291371], [ 0.666666904038, 0.583333150257, 0.308585694693], [ 0.766666508318, 0.58333340292 , 0.308583009878], [ 0.633333317639, 0.54166664262 , 0.808586614156], [ 0.733333392141, 0.541666599712, 0.808581082025], [ 0.633333385955, 0.666666593393, 0.191429578249], [ 0.733333349218, 0.666666623823, 0.191413385844], [ 0.666666664967, 0.708333303334, 0.691418754779], [ 0.766666711575, 0.708333278357, 0.691416291371], [ 0.666666904038, 0.708333150257, 0.308585694693], [ 0.766666508318, 0.70833340292 , 0.308583009878], [ 0.633333317639, 0.66666664262 , 0.808586614156], [ 0.733333392141, 0.666666599712, 0.808581082025], [ 0.633333385955, 0.791666593393, 0.191429578249], [ 0.733333349218, 0.791666623823, 0.191413385844], [ 0.666666664967, 0.833333303334, 0.691418754779], [ 0.766666711575, 0.833333278357, 0.691416291371], [ 0.666666904038, 0.833333150257, 0.308585694693], [ 0.766666508318, 0.83333340292 , 0.308583009878], [ 0.633333317639, 0.79166664262 , 0.808586614156], [ 0.733333392141, 0.791666599712, 0.808581082025], [ 0.633333385955, 0.916666593393, 0.191429578249], [ 0.733333349218, 0.916666623823, 0.191413385844], [ 0.666666664967, 0.958333303334, 0.691418754779], [ 0.766666711575, 0.958333278357, 0.691416291371], [ 0.666666904038, 0.958333150257, 0.308585694693], [ 0.766666508318, 0.95833340292 , 0.308583009878], [ 0.633333317639, 0.91666664262 , 0.808586614156], [ 0.733333392141, 0.916666599712, 0.808581082025], [ 0.833333385955, 0.041666593393, 0.191429578249], [ 0.933333349218, 0.041666623823, 0.191413385844], [ 0.866666664967, 0.083333303334, 0.691418754779], [ 0.966666711575, 0.083333278357, 0.691416291371], [ 0.866666904038, 0.083333150257, 0.308585694693], [ 0.966666508318, 0.08333340292 , 0.308583009878], [ 0.833333317639, 0.04166664262 , 0.808586614156], [ 0.933333392141, 0.041666599712, 0.808581082025], [ 0.833333385955, 0.166666593393, 0.191429578249], [ 0.933333349218, 0.166666623823, 0.191413385844], [ 0.866666664967, 0.208333303334, 0.691418754779], [ 0.966666711575, 0.208333278357, 0.691416291371], [ 0.866666904038, 0.208333150257, 0.308585694693], [ 0.966666508318, 0.20833340292 , 0.308583009878], [ 0.833333317639, 0.16666664262 , 0.808586614156], [ 0.933333392141, 0.166666599712, 0.808581082025], [ 0.833333385955, 0.291666593393, 0.191429578249], [ 0.933333349218, 0.291666623823, 0.191413385844], [ 0.866666664967, 0.333333303334, 0.691418754779], [ 0.966666711575, 0.333333278357, 0.691416291371], [ 0.866666904038, 0.333333150257, 0.308585694693], [ 0.966666508318, 0.33333340292 , 0.308583009878], [ 0.833333317639, 0.29166664262 , 0.808586614156], [ 0.933333392141, 0.291666599712, 0.808581082025], [ 0.833333385955, 0.416666593393, 0.191429578249], [ 0.933333349218, 0.416666623823, 0.191413385844], [ 0.866666664967, 0.458333303334, 0.691418754779], [ 0.966666711575, 0.458333278357, 0.691416291371], [ 0.866666904038, 0.458333150257, 0.308585694693], [ 0.966666508318, 0.45833340292 , 0.308583009878], [ 0.833333317639, 0.41666664262 , 0.808586614156], [ 0.933333392141, 0.416666599712, 0.808581082025], [ 0.833333385955, 0.541666593393, 0.191429578249], [ 0.933333349218, 0.541666623823, 0.191413385844], [ 0.866666664967, 0.583333303334, 0.691418754779], [ 0.966666711575, 0.583333278357, 0.691416291371], [ 0.866666904038, 0.583333150257, 0.308585694693], [ 0.966666508318, 0.58333340292 , 0.308583009878], [ 0.833333317639, 0.54166664262 , 0.808586614156], [ 0.933333392141, 0.541666599712, 0.808581082025], [ 0.833333385955, 0.666666593393, 0.191429578249], [ 0.933333349218, 0.666666623823, 0.191413385844], [ 0.866666664967, 0.708333303334, 0.691418754779], [ 0.966666711575, 0.708333278357, 0.691416291371], [ 0.866666904038, 0.708333150257, 0.308585694693], [ 0.966666508318, 0.70833340292 , 0.308583009878], [ 0.833333317639, 0.66666664262 , 0.808586614156], [ 0.933333392141, 0.666666599712, 0.808581082025], [ 0.833333385955, 0.791666593393, 0.191429578249], [ 0.933333349218, 0.791666623823, 0.191413385844], [ 0.866666664967, 0.833333303334, 0.691418754779], [ 0.966666711575, 0.833333278357, 0.691416291371], [ 0.866666904038, 0.833333150257, 0.308585694693], [ 0.966666508318, 0.83333340292 , 0.308583009878], [ 0.833333317639, 0.79166664262 , 0.808586614156], [ 0.933333392141, 0.791666599712, 0.808581082025], [ 0.833333385955, 0.916666593393, 0.191429578249], [ 0.933333349218, 0.916666623823, 0.191413385844], [ 0.866666664967, 0.958333303334, 0.691418754779], [ 0.966666711575, 0.958333278357, 0.691416291371], [ 0.866666904038, 0.958333150257, 0.308585694693], [ 0.966666508318, 0.95833340292 , 0.308583009878], [ 0.833333317639, 0.91666664262 , 0.808586614156], [ 0.933333392141, 0.916666599712, 0.808581082025]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # Construct the Nudged Elastic Band object neb_configuration = NudgedElasticBand( configuration_list, generate_images=False) # Unreference the temporary configuration variable del configuration # Define the Rabani potential. potentialSet = TremoloXPotentialSet(name = 'StillingerWeber_CdTeZnSeHgS_2013') potentialSet.addParticleType(ParticleType( symbol='Cd', mass=112.411*atomic_mass_unit, charge=1.18*elementary_charge, sigma=1.98*Ang, epsilon=(16.8*Kelvin*boltzmann_constant).convertTo(eV), atomicNumber=48)) potentialSet.addParticleType(ParticleType( symbol='Se', mass=78.96*atomic_mass_unit, charge=-1.18*elementary_charge, sigma=5.24*Ang, epsilon=(14.9*Kelvin*boltzmann_constant).convertTo(eV), atomicNumber=34)) potential = LennardJonesSplinePotential('Cd', 'Cd', r_cut=10.0*Ang, r_i=8.0*Ang) potentialSet.addPotential(potential) potential = LennardJonesSplinePotential('Cd', 'Se', r_cut=10.0*Ang, r_i=8.0*Ang) potentialSet.addPotential(potential) potential = LennardJonesSplinePotential('Se', 'Se', r_cut=10.0*Ang, r_i=8.0*Ang) potentialSet.addPotential(potential) potentialSet.setCoulombSolver(CoulombEwald(alpha=0.1*Angstrom**-1, epsilon=1.0e-10)) calculator = TremoloXCalculator(parameters=potentialSet) calculator.setInternalOrdering("default") calculator.setVerletListsDelta(0.0*Angstrom) neb_configuration.setCalculator(calculator) neb_configuration.update() nlsave('cdse_neb_line_defect.hdf5', neb_configuration) # Perform a VC-NEB optimization neb_configuration = OptimizeNudgedElasticBand( neb_configuration, max_forces=0.01*eV/Ang, max_stress=0.01*GPa, max_steps=500, climbing_image=True, optimize_cell=True, ) nlsave('cdse_neb_line_defect.hdf5', neb_configuration)