element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2BC8D2_aP104_2_8i_4i_32i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2624', '1.5769873', '1.5802551', '85.6576', '81.2727', '89.0407', '0.61306915', '0.66565235', '0.88728617', '0.12574578', '0.81565645', '0.88233058', '0.11259226', '0.31471835', '0.37864951', '0.46672882', '0.1124993', '0.84878382', '0.47633577', '0.61073961', '0.33222101', '0.99138006', '0.87245088', '0.32733839', '0.99611352', '0.37818544', '0.81738609', '0.60399885', '0.1610657', '0.38863968', '0.76537406', '0.53899897', '0.46032202', '0.31500086', '0.5011009', '0.92249638', '0.27229955', '0.034856548', '0.45790718', '0.82455866', '0.98216012', '0.91188295', '0.12487698', '0.77716848', '0.36413271', '0.79266459', '0.85316689', '0.39652056', '0.62578471', '0.2908673', '0.3538728', '0.64007617', '0.79616453', '0.85084177', '0.10265558', '0.6816846', '0.89598105', '0.094316159', '0.17936851', '0.38954732', '0.59414727', '0.68902986', '0.39759897', '0.58612787', '0.19723788', '0.90271538', '0.0072025032', '0.10453776', '0.80822008', '0.97750878', '0.60637581', '0.32156135', '0.46720603', '0.1022972', '0.31690178', '0.5095674', '0.60415451', '0.79878377', '0.0054667533', '0.87495403', '0.79074261', '0.042755694', '0.3632359', '0.26777082', '0.54543168', '0.85738506', '0.28050715', '0.4942513', '0.37308944', '0.80351014', '0.79130518', '0.35875679', '0.86473606', '0.96947805', '0.12363993', '0.0048107316', '0.99714597', '0.62496078', '0.51337554', '0.50206994', '0.12613537', '0.51642606', '0.47803678', '0.62291237', '0.0028683531', '0.57007945', '0.99105377', '0.85639597', '0.56210377', '0.48785041', '0.36571487', '0.065549333', '0.98985518', '0.36329285', '0.066833778', '0.4922899', '0.86156682', '0.26494738', '0.10153083', '0.91978069', '0.2728227', '0.5963651', '0.39594054', '0.7923593', '0.09695175', '0.39373183', '0.79260144', '0.60265927', '0.92076666', '0.3254691', '0.85547613', '0.85461347', '0.31123759', '0.35755711', '0.38974601', '0.11915566', '0.28009021', '0.86419923', '0.093990865', '0.15915468', '0.89576644', '0.096909879', '0.65618116', '0.39569985', '0.60693077', '0.81575797', '0.38616942', '0.60428955', '0.32150371', '0.88984176', '0.98253745', '0.10344145', '0.33497527', '0.97792191', '0.60675299', '0.85111506', '0.51361051', '0.88322244', '0.81200038', '0.49690318', '0.37954006', '0.32686541'] model name: Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.61306915 0.66565235 0.88728617] [0.12574578 0.81565645 0.88233058] [0.11259226 0.31471835 0.37864951] [0.46672882 0.1124993 0.84878382] [0.47633577 0.61073961 0.33222101] [0.99138006 0.87245088 0.32733839] [0.99611352 0.37818544 0.81738609] [0.60399885 0.1610657 0.38863968] [0.76537406 0.53899897 0.46032202] [0.31500086 0.5011009 0.92249638] [0.27229955 0.03485655 0.45790718] [0.82455866 0.98216012 0.91188295] [0.12487698 0.77716848 0.36413271] [0.79266459 0.85316689 0.39652056] [0.62578471 0.2908673 0.3538728 ] [0.64007617 0.79616453 0.85084177] [0.10265558 0.6816846 0.89598105] [0.09431616 0.17936851 0.38954732] [0.59414727 0.68902986 0.39759897] [0.58612787 0.19723788 0.90271538] [0.0072025 0.10453776 0.80822008] [0.97750878 0.60637581 0.32156135] [0.46720603 0.1022972 0.31690178] [0.5095674 0.60415451 0.79878377] [0.00546675 0.87495403 0.79074261] [0.04275569 0.3632359 0.26777082] [0.54543168 0.85738506 0.28050715] [0.4942513 0.37308944 0.80351014] [0.79130518 0.35875679 0.86473606] [0.96947805 0.12363993 0.00481073] [0.99714597 0.62496078 0.51337554] [0.50206994 0.12613537 0.51642606] [0.47803678 0.62291237 0.00286835] [0.57007945 0.99105377 0.85639597] [0.56210377 0.48785041 0.36571487] [0.06554933 0.98985518 0.36329285] [0.06683378 0.4922899 0.86156682] [0.26494738 0.10153083 0.91978069] [0.2728227 0.5963651 0.39594054] [0.7923593 0.09695175 0.39373183] [0.79260144 0.60265927 0.92076666] [0.3254691 0.85547613 0.85461347] [0.31123759 0.35755711 0.38974601] [0.11915566 0.28009021 0.86419923] [0.09399087 0.15915468 0.89576644] [0.09690988 0.65618116 0.39569985] [0.60693077 0.81575797 0.38616942] [0.60428955 0.32150371 0.88984176] [0.98253745 0.10344145 0.33497527] [0.97792191 0.60675299 0.85111506] [0.51361051 0.88322244 0.81200038] [0.49690318 0.37954006 0.32686541]] spacegroup = 2 cell = [[8.2624, 0, 0], [0.2181453388019, 13.027873759795, 0], [1.9811165352316, 0.95557525042004, 12.870099770577]] =========================================