element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 11:47:22 -1383.289588 3.6474 BFGS: 1 11:47:23 -1386.848094 1.5579 BFGS: 2 11:47:23 -1387.675748 0.6844 BFGS: 3 11:47:23 -1387.943615 0.4897 BFGS: 4 11:47:23 -1388.091511 0.3694 BFGS: 5 11:47:23 -1388.144149 0.2741 BFGS: 6 11:47:23 -1388.169182 0.1185 BFGS: 7 11:47:23 -1388.173906 0.1271 BFGS: 8 11:47:23 -1388.178878 0.1286 BFGS: 9 11:47:23 -1388.182289 0.1242 BFGS: 10 11:47:23 -1388.185292 0.1165 BFGS: 11 11:47:23 -1388.187907 0.1076 BFGS: 12 11:47:23 -1388.190591 0.1403 BFGS: 13 11:47:23 -1388.199210 0.1849 BFGS: 14 11:47:23 -1388.207404 0.1493 BFGS: 15 11:47:23 -1388.217909 0.0981 BFGS: 16 11:47:24 -1388.221712 0.0895 BFGS: 17 11:47:24 -1388.223076 0.0810 BFGS: 18 11:47:24 -1388.226654 0.0818 BFGS: 19 11:47:24 -1388.227996 0.0815 BFGS: 20 11:47:24 -1388.230163 0.0793 BFGS: 21 11:47:24 -1388.233577 0.0773 BFGS: 22 11:47:24 -1388.235542 0.0779 BFGS: 23 11:47:24 -1388.238479 0.0799 BFGS: 24 11:47:24 -1388.240775 0.0832 BFGS: 25 11:47:24 -1388.242443 0.0845 BFGS: 26 11:47:24 -1388.243766 0.0832 BFGS: 27 11:47:24 -1388.245283 0.0791 BFGS: 28 11:47:24 -1388.245886 0.0731 BFGS: 29 11:47:25 -1388.248056 0.0671 BFGS: 30 11:47:25 -1388.250704 0.0901 BFGS: 31 11:47:25 -1388.253655 0.0848 BFGS: 32 11:47:25 -1388.255627 0.0716 BFGS: 33 11:47:25 -1388.257003 0.0773 BFGS: 34 11:47:25 -1388.259490 0.0830 BFGS: 35 11:47:25 -1388.265525 0.0946 BFGS: 36 11:47:25 -1388.270163 0.1115 BFGS: 37 11:47:25 -1388.274846 0.0952 BFGS: 38 11:47:25 -1388.277926 0.0810 BFGS: 39 11:47:25 -1388.283584 0.0723 BFGS: 40 11:47:26 -1388.287666 0.0625 BFGS: 41 11:47:26 -1388.290273 0.0682 BFGS: 42 11:47:26 -1388.292684 0.0673 BFGS: 43 11:47:26 -1388.296441 0.0579 BFGS: 44 11:47:26 -1388.298269 0.0574 BFGS: 45 11:47:26 -1388.300249 0.0610 BFGS: 46 11:47:26 -1388.302463 0.0648 BFGS: 47 11:47:26 -1388.305183 0.0783 BFGS: 48 11:47:26 -1388.307870 0.0616 BFGS: 49 11:47:27 -1388.310855 0.0587 BFGS: 50 11:47:27 -1388.311061 0.0436 BFGS: 51 11:47:27 -1388.311298 0.0288 BFGS: 52 11:47:27 -1388.311475 0.0175 BFGS: 53 11:47:27 -1388.311538 0.0184 BFGS: 54 11:47:27 -1388.311721 0.0195 BFGS: 55 11:47:27 -1388.312014 0.0268 BFGS: 56 11:47:27 -1388.311246 0.0341 BFGS: 57 11:47:27 -1388.311667 0.0264 BFGS: 58 11:47:27 -1388.311940 0.0163 BFGS: 59 11:47:27 -1388.312030 0.0160 BFGS: 60 11:47:28 -1388.312112 0.0160 BFGS: 61 11:47:28 -1388.312297 0.0159 BFGS: 62 11:47:28 -1388.312472 0.0158 BFGS: 63 11:47:28 -1388.311154 0.0154 BFGS: 64 11:47:28 -1388.311169 0.0151 BFGS: 65 11:47:28 -1388.311195 0.0149 BFGS: 66 11:47:28 -1388.311206 0.0149 BFGS: 67 11:47:28 -1388.311215 0.0148 BFGS: 68 11:47:28 -1388.312403 0.0146 BFGS: 69 11:47:29 -1388.314003 0.0226 BFGS: 70 11:47:29 -1388.315471 0.0348 BFGS: 71 11:47:29 -1388.317081 0.0417 BFGS: 72 11:47:29 -1388.318169 0.0313 BFGS: 73 11:47:29 -1388.316937 0.0129 BFGS: 74 11:47:29 -1388.316915 0.0112 BFGS: 75 11:47:29 -1388.316944 0.0102 BFGS: 76 11:47:29 -1388.316976 0.0102 BFGS: 77 11:47:29 -1388.318213 0.0126 BFGS: 78 11:47:29 -1388.319734 0.0160 BFGS: 79 11:47:30 -1388.318826 0.0193 BFGS: 80 11:47:30 -1388.319078 0.0197 BFGS: 81 11:47:30 -1388.319193 0.0187 BFGS: 82 11:47:30 -1388.319283 0.0176 BFGS: 83 11:47:30 -1388.319360 0.0171 BFGS: 84 11:47:30 -1388.319414 0.0170 BFGS: 85 11:47:30 -1388.318131 0.0170 BFGS: 86 11:47:30 -1388.318364 0.0214 BFGS: 87 11:47:30 -1388.318699 0.0318 BFGS: 88 11:47:30 -1388.317851 0.0351 BFGS: 89 11:47:30 -1388.319405 0.0252 BFGS: 90 11:47:30 -1388.319630 0.0075 BFGS: 91 11:47:31 -1388.319589 0.0073 BFGS: 92 11:47:31 -1388.319607 0.0073 BFGS: 93 11:47:31 -1388.319596 0.0072 BFGS: 94 11:47:31 -1388.319605 0.0071 BFGS: 95 11:47:31 -1388.319598 0.0076 BFGS: 96 11:47:31 -1388.319663 0.0103 BFGS: 97 11:47:31 -1388.318686 0.0152 BFGS: 98 11:47:31 -1388.318948 0.0181 BFGS: 99 11:47:31 -1388.319241 0.0151 BFGS: 100 11:47:31 -1388.320589 0.0079 BFGS: 101 11:47:32 -1388.320766 0.0012 BFGS: 102 11:47:32 -1388.320772 0.0002 BFGS: 103 11:47:32 -1388.320766 0.0000 BFGS: 104 11:47:32 -1388.320767 0.0000 BFGS: 105 11:47:32 -1388.320768 0.0000 BFGS: 106 11:47:32 -1388.320767 0.0000 BFGS: 107 11:47:32 -1388.320767 0.0000 BFGS: 108 11:47:32 -1388.320765 0.0000 BFGS: 109 11:47:32 -1388.320754 0.0000 BFGS: 110 11:47:32 -1388.320769 0.0000 BFGS: 111 11:47:33 -1388.320771 0.0000 BFGS: 112 11:47:33 -1388.320775 0.0000 BFGS: 113 11:47:33 -1388.320761 0.0000 BFGS: 114 11:47:33 -1388.320771 0.0000 BFGS: 115 11:47:33 -1388.320768 0.0000 BFGS: 116 11:47:33 -1388.320763 0.0000 BFGS: 117 11:47:33 -1388.320779 0.0000 BFGS: 118 11:47:33 -1388.320763 0.0000 BFGS: 119 11:47:33 -1388.320767 0.0000 BFGS: 120 11:47:33 -1388.320767 0.0000 BFGS: 121 11:47:34 -1388.320765 0.0000 BFGS: 122 11:47:34 -1388.320766 0.0000 BFGS: 123 11:47:34 -1388.320767 0.0000 Minimization stalled after 123 steps. Maximum force component: 5.562477424074427e-07 eV/Angstrom Maximum stress component: 4.608249535472512e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 3.22457114e-18] [7.50000000e-01 7.50000000e-01 3.22457114e-18] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.77474577e-01 0.00000000e+00] [5.00000000e-01 7.77474577e-01 0.00000000e+00] [1.00000000e+00 7.22525423e-01 0.00000000e+00] [5.00000000e-01 2.22525423e-01 0.00000000e+00] [8.81144486e-01 1.34736363e-34 2.60487112e-01] [1.18855514e-01 1.85843260e-34 7.39512888e-01] [3.81144486e-01 5.00000000e-01 2.60487112e-01] [6.18855514e-01 5.00000000e-01 7.39512888e-01] [7.55647500e-01 1.42479832e-34 7.02622622e-01] [2.44352500e-01 6.50451409e-35 2.97377378e-01] [2.55647500e-01 5.00000000e-01 7.02622622e-01] [7.44352500e-01 5.00000000e-01 2.97377378e-01] [6.97994522e-01 1.67361804e-01 7.68313953e-01] [3.02005478e-01 1.67361804e-01 2.31686047e-01] [1.97994522e-01 6.67361804e-01 7.68313953e-01] [8.02005478e-01 6.67361804e-01 2.31686047e-01] [3.02005478e-01 8.32638196e-01 2.31686047e-01] [6.97994522e-01 8.32638196e-01 7.68313953e-01] [8.02005478e-01 3.32638196e-01 2.31686047e-01] [1.97994522e-01 3.32638196e-01 7.68313953e-01] [3.60458853e-01 6.68456194e-01 1.93042598e-01] [6.39541147e-01 6.68456194e-01 8.06957402e-01] [8.60458853e-01 1.68456194e-01 1.93042598e-01] [1.39541147e-01 1.68456194e-01 8.06957402e-01] [6.39541147e-01 3.31543806e-01 8.06957402e-01] [3.60458853e-01 3.31543806e-01 1.93042598e-01] [1.39541147e-01 8.31543806e-01 8.06957402e-01] [8.60458853e-01 8.31543806e-01 1.93042598e-01] [5.57545353e-01 6.09209426e-01 2.97433131e-01] [4.42454647e-01 6.09209426e-01 7.02566869e-01] [5.75453525e-02 1.09209426e-01 2.97433131e-01] [9.42454647e-01 1.09209426e-01 7.02566869e-01] [4.42454647e-01 3.90790574e-01 7.02566869e-01] [5.57545353e-01 3.90790574e-01 2.97433131e-01] [9.42454647e-01 8.90790574e-01 7.02566869e-01] [5.75453525e-02 8.90790574e-01 2.97433131e-01] [8.22604117e-01 1.12249560e-01 4.82701263e-01] [1.77395883e-01 1.12249560e-01 5.17298737e-01] [3.22604117e-01 6.12249560e-01 4.82701263e-01] [6.77395883e-01 6.12249560e-01 5.17298737e-01] [1.77395883e-01 8.87750440e-01 5.17298737e-01] [8.22604117e-01 8.87750440e-01 4.82701263e-01] [6.77395883e-01 3.87750440e-01 5.17298737e-01] [3.22604117e-01 3.87750440e-01 4.82701263e-01] [3.53297214e-01 7.58229109e-01 1.05433033e-01] [6.46702786e-01 7.58229109e-01 8.94566967e-01] [8.53297214e-01 2.58229109e-01 1.05433033e-01] [1.46702786e-01 2.58229109e-01 8.94566967e-01] [6.46702786e-01 2.41770891e-01 8.94566967e-01] [3.53297214e-01 2.41770891e-01 1.05433033e-01] [1.46702786e-01 7.41770891e-01 8.94566967e-01] [8.53297214e-01 7.41770891e-01 1.05433033e-01] [7.97451583e-01 9.92419031e-02 6.67743050e-01] [2.02548417e-01 9.92419031e-02 3.32256950e-01] [2.97451583e-01 5.99241903e-01 6.67743050e-01] [7.02548417e-01 5.99241903e-01 3.32256950e-01] [2.02548417e-01 9.00758097e-01 3.32256950e-01] [7.97451583e-01 9.00758097e-01 6.67743050e-01] [7.02548417e-01 4.00758097e-01 3.32256950e-01] [2.97451583e-01 4.00758097e-01 6.67743050e-01] [4.01389068e-01 5.99015197e-01 3.02837307e-01] [5.98610932e-01 5.99015197e-01 6.97162693e-01] [9.01389068e-01 9.90151974e-02 3.02837307e-01] [9.86109319e-02 9.90151974e-02 6.97162693e-01] [5.98610932e-01 4.00984803e-01 6.97162693e-01] [4.01389068e-01 4.00984803e-01 3.02837307e-01] [9.86109319e-02 9.00984803e-01 6.97162693e-01] [9.01389068e-01 9.00984803e-01 3.02837307e-01]] cellpar = Cell([[10.392729200834344, 1.9977937514487492e-19, -0.06937690228993684], [2.5937654728495225e-19, 15.544792532005154, -1.4041961347413987e-18], [2.3254086414820208, -6.68685760101143e-19, 8.592001356044003]]) forces = [[-1.84659163e-22 1.02866808e-22 -6.82285147e-22] [-6.73292611e-22 2.48236973e-41 -4.51183982e-22] [ 7.34845665e-22 -1.02866808e-22 6.78612364e-22] [-4.27080394e-22 -4.59761614e-41 4.58529547e-22] [-3.23362877e-27 -1.93795811e-07 1.75060122e-26] [-3.23362877e-27 -1.93795811e-07 1.75060122e-26] [ 3.23362877e-27 1.93795811e-07 -1.75060122e-26] [ 3.23362877e-27 1.93795811e-07 -1.75060122e-26] [-1.54981314e-07 9.41634251e-27 -1.48526553e-07] [ 1.54981314e-07 -9.41634251e-27 1.48526553e-07] [-1.54981314e-07 9.41634251e-27 -1.48526553e-07] [ 1.54981314e-07 -9.41634251e-27 1.48526553e-07] [ 3.05545439e-08 1.70019703e-28 4.83141848e-09] [-3.05545439e-08 -1.70019703e-28 -4.83141848e-09] [ 3.05545439e-08 1.70019703e-28 4.83141848e-09] [-3.05545439e-08 -1.70019703e-28 -4.83141848e-09] [-8.57674241e-08 1.92578397e-07 2.68412152e-07] [ 8.57674241e-08 1.92578397e-07 -2.68412152e-07] [-8.57674241e-08 1.92578397e-07 2.68412152e-07] [ 8.57674241e-08 1.92578397e-07 -2.68412152e-07] [ 8.57674241e-08 -1.92578397e-07 -2.68412152e-07] [-8.57674241e-08 -1.92578397e-07 2.68412152e-07] [ 8.57674241e-08 -1.92578397e-07 -2.68412152e-07] [-8.57674241e-08 -1.92578397e-07 2.68412152e-07] [-1.57216797e-07 9.33166563e-08 -2.55401652e-08] [ 1.57216797e-07 9.33166563e-08 2.55401652e-08] [-1.57216797e-07 9.33166563e-08 -2.55401652e-08] [ 1.57216797e-07 9.33166563e-08 2.55401652e-08] [ 1.57216797e-07 -9.33166563e-08 2.55401652e-08] [-1.57216797e-07 -9.33166563e-08 -2.55401652e-08] [ 1.57216797e-07 -9.33166563e-08 2.55401652e-08] [-1.57216797e-07 -9.33166563e-08 -2.55401652e-08] [ 4.98955151e-07 6.55165731e-08 2.34100147e-07] [-4.98955151e-07 6.55165731e-08 -2.34100147e-07] [ 4.98955151e-07 6.55165731e-08 2.34100147e-07] [-4.98955151e-07 6.55165731e-08 -2.34100147e-07] [-4.98955151e-07 -6.55165731e-08 -2.34100147e-07] [ 4.98955151e-07 -6.55165731e-08 2.34100147e-07] [-4.98955151e-07 -6.55165731e-08 -2.34100147e-07] [ 4.98955151e-07 -6.55165731e-08 2.34100147e-07] [ 1.02067999e-07 4.28215882e-08 3.95347110e-08] [-1.02067999e-07 4.28215882e-08 -3.95347110e-08] [ 1.02067999e-07 4.28215882e-08 3.95347110e-08] [-1.02067999e-07 4.28215882e-08 -3.95347110e-08] [-1.02067999e-07 -4.28215882e-08 -3.95347110e-08] [ 1.02067999e-07 -4.28215882e-08 3.95347110e-08] [-1.02067999e-07 -4.28215882e-08 -3.95347110e-08] [ 1.02067999e-07 -4.28215882e-08 3.95347110e-08] [ 3.00641541e-09 1.14437503e-07 1.30119855e-07] [-3.00641541e-09 1.14437503e-07 -1.30119855e-07] [ 3.00641541e-09 1.14437503e-07 1.30119855e-07] [-3.00641541e-09 1.14437503e-07 -1.30119855e-07] [-3.00641541e-09 -1.14437503e-07 -1.30119855e-07] [ 3.00641541e-09 -1.14437503e-07 1.30119855e-07] [-3.00641541e-09 -1.14437503e-07 -1.30119855e-07] [ 3.00641541e-09 -1.14437503e-07 1.30119855e-07] [ 5.56247742e-07 -1.92115387e-07 -6.65888411e-08] [-5.56247742e-07 -1.92115387e-07 6.65888411e-08] [ 5.56247742e-07 -1.92115387e-07 -6.65888411e-08] [-5.56247742e-07 -1.92115387e-07 6.65888411e-08] [-5.56247742e-07 1.92115387e-07 6.65888411e-08] [ 5.56247742e-07 1.92115387e-07 -6.65888411e-08] [-5.56247742e-07 1.92115387e-07 6.65888411e-08] [ 5.56247742e-07 1.92115387e-07 -6.65888411e-08] [ 1.38871472e-07 -1.98909166e-07 -5.06415762e-08] [-1.38871472e-07 -1.98909166e-07 5.06415762e-08] [ 1.38871472e-07 -1.98909166e-07 -5.06415762e-08] [-1.38871472e-07 -1.98909166e-07 5.06415762e-08] [-1.38871472e-07 1.98909166e-07 5.06415762e-08] [ 1.38871472e-07 1.98909166e-07 -5.06415762e-08] [-1.38871472e-07 1.98909166e-07 5.06415762e-08] [ 1.38871472e-07 1.98909166e-07 -5.06415762e-08]] stress = [ 1.77276954e-09 1.21991168e-09 2.19688548e-09 6.77863714e-29 -4.60824954e-09 2.11743328e-29] energy per atom = -19.28223287979644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0