element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 23:48:54 -462.024647 3.3287 BFGS: 1 23:48:54 -463.271181 1.0918 BFGS: 2 23:48:54 -463.472633 0.8952 BFGS: 3 23:48:54 -463.602537 0.6214 BFGS: 4 23:48:54 -463.662997 0.4296 BFGS: 5 23:48:54 -463.685388 0.3901 BFGS: 6 23:48:54 -463.716318 0.4159 BFGS: 7 23:48:54 -463.760783 0.5738 BFGS: 8 23:48:54 -463.805278 0.5943 BFGS: 9 23:48:54 -463.850241 0.5496 BFGS: 10 23:48:54 -463.892682 0.4752 BFGS: 11 23:48:54 -463.932338 0.3894 BFGS: 12 23:48:54 -463.967929 0.3795 BFGS: 13 23:48:54 -463.999022 0.3565 BFGS: 14 23:48:54 -464.024049 0.3387 BFGS: 15 23:48:54 -464.046610 0.3485 BFGS: 16 23:48:54 -464.067255 0.3540 BFGS: 17 23:48:54 -464.086229 0.3554 BFGS: 18 23:48:54 -464.111653 0.3524 BFGS: 19 23:48:54 -464.129631 0.3447 BFGS: 20 23:48:54 -464.147510 0.3327 BFGS: 21 23:48:54 -464.164557 0.3165 BFGS: 22 23:48:54 -464.182787 0.2967 BFGS: 23 23:48:54 -464.200760 0.2736 BFGS: 24 23:48:54 -464.216860 0.2586 BFGS: 25 23:48:54 -464.232515 0.2506 BFGS: 26 23:48:54 -464.246221 0.2399 BFGS: 27 23:48:54 -464.258937 0.2260 BFGS: 28 23:48:54 -464.269778 0.2087 BFGS: 29 23:48:54 -464.278450 0.1856 BFGS: 30 23:48:54 -464.283022 0.1902 BFGS: 31 23:48:54 -464.287944 0.1907 BFGS: 32 23:48:54 -464.295963 0.1777 BFGS: 33 23:48:54 -464.297911 0.1559 BFGS: 34 23:48:54 -464.304538 0.1297 BFGS: 35 23:48:54 -464.310550 0.1078 BFGS: 36 23:48:54 -464.316658 0.1194 BFGS: 37 23:48:54 -464.321492 0.1176 BFGS: 38 23:48:54 -464.325663 0.0966 BFGS: 39 23:48:54 -464.328702 0.0821 BFGS: 40 23:48:54 -464.331463 0.0730 BFGS: 41 23:48:54 -464.336027 0.0396 BFGS: 42 23:48:54 -464.337212 0.0356 BFGS: 43 23:48:54 -464.336780 0.0244 BFGS: 44 23:48:54 -464.336830 0.0147 BFGS: 45 23:48:54 -464.336858 0.0095 BFGS: 46 23:48:54 -464.336910 0.0081 BFGS: 47 23:48:54 -464.336926 0.0070 BFGS: 48 23:48:54 -464.336938 0.0069 BFGS: 49 23:48:54 -464.336968 0.0070 BFGS: 50 23:48:54 -464.336971 0.0071 BFGS: 51 23:48:54 -464.336967 0.0068 BFGS: 52 23:48:54 -464.336982 0.0063 BFGS: 53 23:48:54 -464.336997 0.0057 BFGS: 54 23:48:54 -464.336997 0.0050 BFGS: 55 23:48:54 -464.336994 0.0067 BFGS: 56 23:48:54 -464.337016 0.0079 BFGS: 57 23:48:54 -464.337072 0.0068 BFGS: 58 23:48:54 -464.337111 0.0049 BFGS: 59 23:48:54 -464.337119 0.0027 BFGS: 60 23:48:54 -464.337124 0.0016 BFGS: 61 23:48:54 -464.337130 0.0007 BFGS: 62 23:48:54 -464.337132 0.0008 BFGS: 63 23:48:54 -464.337135 0.0008 BFGS: 64 23:48:54 -464.337131 0.0007 BFGS: 65 23:48:54 -464.337140 0.0007 BFGS: 66 23:48:54 -464.337128 0.0007 BFGS: 67 23:48:54 -464.337127 0.0007 BFGS: 68 23:48:54 -464.337134 0.0007 BFGS: 69 23:48:54 -464.337138 0.0005 BFGS: 70 23:48:54 -464.337135 0.0005 BFGS: 71 23:48:54 -464.337133 0.0004 BFGS: 72 23:48:54 -464.337126 0.0004 BFGS: 73 23:48:54 -464.337125 0.0005 BFGS: 74 23:48:54 -464.337130 0.0006 BFGS: 75 23:48:55 -464.337138 0.0007 BFGS: 76 23:48:55 -464.337129 0.0013 BFGS: 77 23:48:55 -464.337122 0.0019 BFGS: 78 23:48:55 -464.337103 0.0025 BFGS: 79 23:48:55 -464.337110 0.0022 BFGS: 80 23:48:55 -464.337832 0.0010 BFGS: 81 23:48:55 -464.337809 0.0007 BFGS: 82 23:48:55 -464.337845 0.0002 BFGS: 83 23:48:55 -464.337864 0.0001 BFGS: 84 23:48:55 -464.337850 0.0000 BFGS: 85 23:48:55 -464.337852 0.0000 BFGS: 86 23:48:55 -464.337853 0.0000 BFGS: 87 23:48:55 -464.337854 0.0000 BFGS: 88 23:48:55 -464.337851 0.0000 BFGS: 89 23:48:55 -464.337855 0.0000 BFGS: 90 23:48:55 -464.337857 0.0000 BFGS: 91 23:48:55 -464.337859 0.0000 BFGS: 92 23:48:55 -464.337846 0.0000 BFGS: 93 23:48:55 -464.337856 0.0000 BFGS: 94 23:48:55 -464.337849 0.0000 BFGS: 95 23:48:55 -464.337858 0.0000 BFGS: 96 23:48:55 -464.337859 0.0000 BFGS: 97 23:48:55 -464.337859 0.0000 BFGS: 98 23:48:55 -464.337854 0.0000 BFGS: 99 23:48:55 -464.337856 0.0000 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23:49:58 -464.337853 0.0000 BFGS: 9972 23:49:58 -464.337859 0.0000 BFGS: 9973 23:49:58 -464.337852 0.0000 BFGS: 9974 23:49:58 -464.337854 0.0000 BFGS: 9975 23:49:58 -464.337854 0.0000 BFGS: 9976 23:49:58 -464.337855 0.0000 BFGS: 9977 23:49:58 -464.337853 0.0000 BFGS: 9978 23:49:58 -464.337858 0.0000 BFGS: 9979 23:49:58 -464.337852 0.0000 BFGS: 9980 23:49:58 -464.337855 0.0000 BFGS: 9981 23:49:58 -464.337853 0.0000 BFGS: 9982 23:49:58 -464.337855 0.0000 BFGS: 9983 23:49:58 -464.337853 0.0000 BFGS: 9984 23:49:58 -464.337857 0.0000 BFGS: 9985 23:49:58 -464.337854 0.0000 BFGS: 9986 23:49:58 -464.337854 0.0000 BFGS: 9987 23:49:58 -464.337854 0.0000 BFGS: 9988 23:49:58 -464.337855 0.0000 BFGS: 9989 23:49:58 -464.337853 0.0000 BFGS: 9990 23:49:58 -464.337858 0.0000 BFGS: 9991 23:49:58 -464.337852 0.0000 BFGS: 9992 23:49:58 -464.337854 0.0000 BFGS: 9993 23:49:58 -464.337854 0.0000 BFGS: 9994 23:49:58 -464.337855 0.0000 BFGS: 9995 23:49:58 -464.337853 0.0000 BFGS: 9996 23:49:58 -464.337859 0.0000 BFGS: 9997 23:49:58 -464.337852 0.0000 BFGS: 9998 23:49:58 -464.337854 0.0000 BFGS: 9999 23:49:58 -464.337854 0.0000 BFGS: 10000 23:49:58 -464.337855 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.1343236768101314e-07 eV/Angstrom Maximum stress component: 7.943574522580944e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.80985373e-01 9.65502659e-01 5.83538838e-01] [8.19014627e-01 9.65502659e-01 4.16461162e-01] [6.80985373e-01 4.65502659e-01 5.83538838e-01] [3.19014627e-01 4.65502659e-01 4.16461162e-01] [2.49959062e-01 1.87683633e-01 2.50010702e-01] [7.50040938e-01 1.87683633e-01 7.49989298e-01] [7.49959062e-01 6.87683633e-01 2.50010702e-01] [2.50040938e-01 6.87683633e-01 7.49989298e-01] [1.80996044e-01 9.09847550e-01 8.35334328e-02] [8.19003956e-01 9.09847550e-01 9.16466567e-01] [6.80996044e-01 4.09847550e-01 8.35334328e-02] [3.19003956e-01 4.09847550e-01 9.16466567e-01] [5.00004392e-01 9.37706318e-01 7.49998169e-01] [4.99995608e-01 9.37706318e-01 2.50001831e-01] [4.39198490e-06 4.37706318e-01 7.49998169e-01] [9.99995608e-01 4.37706318e-01 2.50001831e-01] [2.63089005e-01 9.98866218e-01 2.97282045e-01] [7.36910995e-01 9.98866218e-01 7.02717955e-01] [7.63089005e-01 4.98866218e-01 2.97282045e-01] [2.36910995e-01 4.98866218e-01 7.02717955e-01] [7.36882235e-01 8.76503624e-01 2.02725188e-01] [2.63117765e-01 8.76503624e-01 7.97274812e-01] [2.36882235e-01 3.76503624e-01 2.02725188e-01] [7.63117765e-01 3.76503624e-01 7.97274812e-01]] cellpar = Cell([[6.662456039753687, -2.6766444842315294e-18, 0.23485549817653367], [-3.123327329755353e-18, 8.304094841532843, -3.954655916781908e-18], [1.0749455820727554, -2.980824998255458e-18, 5.547341030589619]]) forces = [[ 8.85689007e-08 1.54449580e-08 -1.80141541e-07] [-8.85689007e-08 1.54449580e-08 1.80141541e-07] [ 8.85689007e-08 1.54449580e-08 -1.80141541e-07] [-8.85689007e-08 1.54449580e-08 1.80141541e-07] [ 1.65941952e-09 2.85001859e-08 -4.60532748e-08] [-1.65941952e-09 2.85001859e-08 4.60532748e-08] [ 1.65941952e-09 2.85001859e-08 -4.60532748e-08] [-1.65941952e-09 2.85001859e-08 4.60532748e-08] [-5.45154208e-08 -4.02690504e-08 -5.47656265e-08] [ 5.45154208e-08 -4.02690504e-08 5.47656265e-08] [-5.45154208e-08 -4.02690504e-08 -5.47656265e-08] [ 5.45154208e-08 -4.02690504e-08 5.47656265e-08] [ 1.86086570e-07 8.75119913e-08 -5.72144308e-08] [-1.86086570e-07 8.75119913e-08 5.72144308e-08] [ 1.86086570e-07 8.75119913e-08 -5.72144308e-08] [-1.86086570e-07 8.75119913e-08 5.72144308e-08] [-6.55000908e-08 3.84629411e-08 -3.25341398e-08] [ 6.55000908e-08 3.84629411e-08 3.25341398e-08] [-6.55000908e-08 3.84629411e-08 -3.25341398e-08] [ 6.55000908e-08 3.84629411e-08 3.25341398e-08] [ 4.13432368e-07 -1.29651023e-07 -1.56921593e-08] [-4.13432368e-07 -1.29651023e-07 1.56921593e-08] [ 4.13432368e-07 -1.29651023e-07 -1.56921593e-08] [-4.13432368e-07 -1.29651023e-07 1.56921593e-08]] stress = [ 7.94357452e-09 2.01408293e-09 1.03765591e-09 -1.52309061e-25 -4.11733486e-09 6.00479816e-25] energy per atom = -19.34741063526577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_5_4c_2c, while relaxed is A2B_mC24_15_acf_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.