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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 00:04:41 -149.316099 4.9356 BFGS: 1 00:04:41 -152.191864 6.5273 BFGS: 2 00:04:41 -151.169041 5.5099 BFGS: 3 00:04:41 -152.152298 5.2214 BFGS: 4 00:04:41 -152.264578 16.3265 BFGS: 5 00:04:41 -151.752152 6.6827 BFGS: 6 00:04:41 -152.863370 2.5153 BFGS: 7 00:04:41 -153.147784 5.9062 BFGS: 8 00:04:41 -152.409763 7.3690 BFGS: 9 00:04:41 -153.581807 6.1807 BFGS: 10 00:04:41 -153.664573 7.6343 BFGS: 11 00:04:41 -154.128870 9.5166 BFGS: 12 00:04:41 -154.664041 3.9628 BFGS: 13 00:04:41 -154.921550 1.9807 BFGS: 14 00:04:41 -155.011607 1.1314 BFGS: 15 00:04:41 -155.079199 0.4536 BFGS: 16 00:04:41 -155.104163 0.8476 BFGS: 17 00:04:41 -155.143309 1.4653 BFGS: 18 00:04:41 -155.182609 1.5244 BFGS: 19 00:04:41 -155.217827 1.5266 BFGS: 20 00:04:41 -155.252448 1.4936 BFGS: 21 00:04:41 -155.286231 1.4455 BFGS: 22 00:04:41 -155.320494 1.3870 BFGS: 23 00:04:41 -155.354085 1.3172 BFGS: 24 00:04:41 -155.386702 1.2400 BFGS: 25 00:04:42 -155.417976 1.1593 BFGS: 26 00:04:42 -155.448079 1.0818 BFGS: 27 00:04:42 -155.477783 1.0032 BFGS: 28 00:04:42 -155.506504 0.9321 BFGS: 29 00:04:42 -155.535403 0.8692 BFGS: 30 00:04:42 -155.564073 0.8065 BFGS: 31 00:04:42 -155.591678 0.7463 BFGS: 32 00:04:42 -155.619874 0.6845 BFGS: 33 00:04:42 -155.645680 0.6179 BFGS: 34 00:04:42 -155.670751 0.5478 BFGS: 35 00:04:42 -155.695147 0.4837 BFGS: 36 00:04:42 -155.718600 0.4311 BFGS: 37 00:04:42 -155.741077 0.4047 BFGS: 38 00:04:42 -155.762555 0.3897 BFGS: 39 00:04:42 -155.782338 0.3761 BFGS: 40 00:04:42 -155.801158 0.3573 BFGS: 41 00:04:42 -155.818565 0.3345 BFGS: 42 00:04:42 -155.834943 0.3080 BFGS: 43 00:04:42 -155.849577 0.2782 BFGS: 44 00:04:42 -155.862475 0.2559 BFGS: 45 00:04:42 -155.873807 0.2312 BFGS: 46 00:04:42 -155.883634 0.2046 BFGS: 47 00:04:42 -155.892139 0.1734 BFGS: 48 00:04:42 -155.899562 0.1541 BFGS: 49 00:04:42 -155.906916 0.1824 BFGS: 50 00:04:42 -155.912327 0.1925 BFGS: 51 00:04:42 -155.918595 0.2243 BFGS: 52 00:04:42 -155.926956 0.2734 BFGS: 53 00:04:42 -155.938911 0.4100 BFGS: 54 00:04:43 -155.948722 0.3511 BFGS: 55 00:04:43 -155.953977 0.3426 BFGS: 56 00:04:43 -155.957574 0.1693 BFGS: 57 00:04:43 -155.959940 0.1385 BFGS: 58 00:04:43 -155.963879 0.2632 BFGS: 59 00:04:43 -155.968838 0.2572 BFGS: 60 00:04:43 -155.973139 0.2407 BFGS: 61 00:04:43 -155.977345 0.1725 BFGS: 62 00:04:43 -155.980924 0.1671 BFGS: 63 00:04:43 -155.984246 0.1943 BFGS: 64 00:04:43 -155.986721 0.1770 BFGS: 65 00:04:43 -155.988416 0.1033 BFGS: 66 00:04:43 -155.990093 0.1016 BFGS: 67 00:04:43 -155.992321 0.2190 BFGS: 68 00:04:43 -155.995467 0.3312 BFGS: 69 00:04:43 -155.999609 0.3517 BFGS: 70 00:04:43 -156.003810 0.2917 BFGS: 71 00:04:43 -156.008342 0.1893 BFGS: 72 00:04:43 -156.012201 0.1040 BFGS: 73 00:04:43 -156.015633 0.1285 BFGS: 74 00:04:43 -156.017346 0.1173 BFGS: 75 00:04:43 -156.018187 0.1053 BFGS: 76 00:04:43 -156.019077 0.0834 BFGS: 77 00:04:43 -156.019747 0.0769 BFGS: 78 00:04:43 -156.020433 0.1217 BFGS: 79 00:04:43 -156.021099 0.1159 BFGS: 80 00:04:43 -156.021926 0.0941 BFGS: 81 00:04:43 -156.022348 0.1038 BFGS: 82 00:04:43 -156.023178 0.0671 BFGS: 83 00:04:44 -156.023728 0.0590 BFGS: 84 00:04:44 -156.024804 0.1007 BFGS: 85 00:04:44 -156.026016 0.1666 BFGS: 86 00:04:44 -156.027896 0.1634 BFGS: 87 00:04:44 -156.029727 0.0614 BFGS: 88 00:04:44 -156.030918 0.0591 BFGS: 89 00:04:44 -156.032094 0.0820 BFGS: 90 00:04:44 -156.033923 0.0846 BFGS: 91 00:04:44 -156.035219 0.1105 BFGS: 92 00:04:44 -156.035772 0.0814 BFGS: 93 00:04:44 -156.035963 0.0596 BFGS: 94 00:04:44 -156.036302 0.0609 BFGS: 95 00:04:44 -156.036955 0.0597 BFGS: 96 00:04:44 -156.037854 0.0729 BFGS: 97 00:04:44 -156.038940 0.0965 BFGS: 98 00:04:44 -156.040374 0.1502 BFGS: 99 00:04:44 -156.042393 0.2031 BFGS: 100 00:04:44 -156.044481 0.2305 BFGS: 101 00:04:44 -156.046581 0.2375 BFGS: 102 00:04:44 -156.048582 0.2287 BFGS: 103 00:04:44 -156.050380 0.2086 BFGS: 104 00:04:44 -156.051909 0.1812 BFGS: 105 00:04:44 -156.053150 0.1499 BFGS: 106 00:04:44 -156.054111 0.1174 BFGS: 107 00:04:44 -156.054821 0.0859 BFGS: 108 00:04:44 -156.055319 0.0580 BFGS: 109 00:04:44 -156.055647 0.0394 BFGS: 110 00:04:44 -156.055847 0.0392 BFGS: 111 00:04:44 -156.055978 0.0522 BFGS: 112 00:04:44 -156.056092 0.0594 BFGS: 113 00:04:45 -156.056254 0.0548 BFGS: 114 00:04:45 -156.056359 0.0704 BFGS: 115 00:04:45 -156.056407 0.0251 BFGS: 116 00:04:45 -156.056435 0.0705 BFGS: 117 00:04:45 -156.056440 0.0483 BFGS: 118 00:04:45 -156.056412 0.0252 BFGS: 119 00:04:45 -156.056422 0.0248 BFGS: 120 00:04:45 -156.056440 0.0258 BFGS: 121 00:04:45 -156.056452 0.0263 BFGS: 122 00:04:45 -156.056469 0.0275 BFGS: 123 00:04:45 -156.056474 0.0281 BFGS: 124 00:04:45 -156.056471 0.0287 BFGS: 125 00:04:45 -156.056461 0.0290 BFGS: 126 00:04:45 -156.056442 0.0294 BFGS: 127 00:04:45 -156.056417 0.0297 BFGS: 128 00:04:45 -156.056386 0.0299 BFGS: 129 00:04:45 -156.056353 0.0298 BFGS: 130 00:04:45 -156.056333 0.0290 BFGS: 131 00:04:45 -156.056372 0.0266 BFGS: 132 00:04:45 -156.056482 0.0233 BFGS: 133 00:04:45 -156.056645 0.0192 BFGS: 134 00:04:45 -156.056842 0.0157 BFGS: 135 00:04:45 -156.057054 0.0128 BFGS: 136 00:04:45 -156.057267 0.0059 BFGS: 137 00:04:45 -156.057289 0.0017 BFGS: 138 00:04:45 -156.057299 0.0015 BFGS: 139 00:04:45 -156.057298 0.0011 BFGS: 140 00:04:45 -156.057297 0.0001 BFGS: 141 00:04:45 -156.057297 0.0001 BFGS: 142 00:04:45 -156.057297 0.0000 BFGS: 143 00:04:46 -156.057297 0.0000 BFGS: 144 00:04:46 -156.057297 0.0000 BFGS: 145 00:04:46 -156.057297 0.0000 BFGS: 146 00:04:46 -156.057297 0.0000 BFGS: 147 00:04:46 -156.057297 0.0000 BFGS: 148 00:04:46 -156.057297 0.0000 BFGS: 149 00:04:46 -156.057297 0.0000 Minimization converged after 149 steps. Maximum force component: 3.5654821227163274e-09 eV/Angstrom Maximum stress component: 1.4869066646731746e-10 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 = [[0.20980365 0.97296423 0.50101826] [0.79019635 0.97296423 0.49898174] [0.70980365 0.47296423 0.50101826] [0.29019635 0.47296423 0.49898174] [0.37071834 0.19994186 0.25 ] [0.62928166 0.19994186 0.75 ] [0.87071834 0.69994186 0.25 ] [0.12928166 0.69994186 0.75 ] [0.20980365 0.97296423 0.99898174] [0.79019635 0.97296423 0.00101826] [0.70980365 0.47296423 0.99898174] [0.29019635 0.47296423 0.00101826] [0.49206504 0.86258963 0.75 ] [0.50793496 0.86258963 0.25 ] [0.99206504 0.36258963 0.75 ] [0.00793496 0.36258963 0.25 ] [0.32710319 0.99512426 0.25 ] [0.67289681 0.99512426 0.75 ] [0.82710319 0.49512426 0.25 ] [0.17289681 0.49512426 0.75 ] [0.73831195 0.8725258 0.25 ] [0.26168805 0.8725258 0.75 ] [0.23831195 0.3725258 0.25 ] [0.76168805 0.3725258 0.75 ]] cellpar = Cell([[6.9440239764816845, 1.44246440054118e-18, -0.5636941422396048], [8.50173579332119e-18, 7.659565741056814, -1.6047127872825897e-17], [0.4430943332843515, -1.0737522977609126e-17, 5.458381506587029]]) forces = [[-4.31323608e-10 1.75567496e-10 1.79167842e-10] [ 4.31323608e-10 1.75567496e-10 -1.79167842e-10] [-4.31323608e-10 1.75567496e-10 1.79167842e-10] [ 4.31323608e-10 1.75567496e-10 -1.79167842e-10] [ 6.31453036e-10 1.68023281e-09 -8.19857362e-10] [-6.31453036e-10 1.68023281e-09 8.19857362e-10] [ 6.31453036e-10 1.68023281e-09 -8.19857362e-10] [-6.31453036e-10 1.68023281e-09 8.19857362e-10] [ 3.92819866e-10 4.25249705e-10 -8.36977548e-12] [-3.92819866e-10 4.25249705e-10 8.36977548e-12] [ 3.92819866e-10 4.25249705e-10 -8.36977548e-12] [-3.92819866e-10 4.25249705e-10 8.36977548e-12] [ 2.26858591e-10 4.29519288e-10 1.32019212e-10] [-2.26858591e-10 4.29519288e-10 -1.32019212e-10] [ 2.26858591e-10 4.29519288e-10 1.32019212e-10] [-2.26858591e-10 4.29519288e-10 -1.32019212e-10] [-2.39920563e-09 -3.26219205e-09 -2.43563091e-09] [ 2.39920563e-09 -3.26219205e-09 2.43563091e-09] [-2.39920563e-09 -3.26219205e-09 -2.43563091e-09] [ 2.39920563e-09 -3.26219205e-09 2.43563091e-09] [ 1.32744292e-10 5.51614860e-10 -3.56548212e-09] [-1.32744292e-10 5.51614860e-10 3.56548212e-09] [ 1.32744292e-10 5.51614860e-10 -3.56548212e-09] [-1.32744292e-10 5.51614860e-10 3.56548212e-09]] stress = [-6.50475025e-11 -4.28762838e-11 1.48690666e-10 -4.95196195e-29 5.50437911e-11 1.80245810e-29] energy per atom = -6.406380757534145 =============================================== 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_oC24_40_2bc_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.