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 15:06:12 -149.316099 4.935621 BFGS: 1 15:06:12 -152.191864 6.527324 BFGS: 2 15:06:13 -151.169041 5.509886 BFGS: 3 15:06:13 -152.152298 5.221445 BFGS: 4 15:06:13 -152.264578 16.326541 BFGS: 5 15:06:13 -151.752152 6.682710 BFGS: 6 15:06:13 -152.863370 2.515319 BFGS: 7 15:06:13 -153.147784 5.906210 BFGS: 8 15:06:13 -152.409763 7.369049 BFGS: 9 15:06:13 -153.581807 6.180700 BFGS: 10 15:06:13 -153.664573 7.634254 BFGS: 11 15:06:13 -154.128870 9.516648 BFGS: 12 15:06:13 -154.664041 3.962819 BFGS: 13 15:06:13 -154.921550 1.980695 BFGS: 14 15:06:14 -155.011607 1.131414 BFGS: 15 15:06:14 -155.079199 0.453585 BFGS: 16 15:06:14 -155.104163 0.847645 BFGS: 17 15:06:14 -155.143309 1.465261 BFGS: 18 15:06:14 -155.182609 1.524360 BFGS: 19 15:06:14 -155.217827 1.526584 BFGS: 20 15:06:14 -155.252448 1.493639 BFGS: 21 15:06:14 -155.286231 1.445483 BFGS: 22 15:06:14 -155.320494 1.387031 BFGS: 23 15:06:14 -155.354085 1.317240 BFGS: 24 15:06:15 -155.386702 1.240035 BFGS: 25 15:06:15 -155.417976 1.159321 BFGS: 26 15:06:15 -155.448079 1.081828 BFGS: 27 15:06:15 -155.477783 1.003245 BFGS: 28 15:06:16 -155.506504 0.932120 BFGS: 29 15:06:17 -155.535403 0.869235 BFGS: 30 15:06:17 -155.564073 0.806453 BFGS: 31 15:06:18 -155.591678 0.746280 BFGS: 32 15:06:19 -155.619874 0.684533 BFGS: 33 15:06:19 -155.645680 0.617859 BFGS: 34 15:06:20 -155.670751 0.547789 BFGS: 35 15:06:20 -155.695147 0.483670 BFGS: 36 15:06:21 -155.718600 0.431075 BFGS: 37 15:06:21 -155.741077 0.404699 BFGS: 38 15:06:21 -155.762555 0.389663 BFGS: 39 15:06:22 -155.782338 0.376069 BFGS: 40 15:06:23 -155.801158 0.357314 BFGS: 41 15:06:23 -155.818565 0.334468 BFGS: 42 15:06:24 -155.834943 0.307989 BFGS: 43 15:06:24 -155.849577 0.278235 BFGS: 44 15:06:24 -155.862475 0.255863 BFGS: 45 15:06:25 -155.873807 0.231201 BFGS: 46 15:06:25 -155.883634 0.204632 BFGS: 47 15:06:26 -155.892139 0.173395 BFGS: 48 15:06:26 -155.899562 0.154053 BFGS: 49 15:06:27 -155.906916 0.182447 BFGS: 50 15:06:27 -155.912327 0.192533 BFGS: 51 15:06:28 -155.918595 0.224255 BFGS: 52 15:06:28 -155.926956 0.273353 BFGS: 53 15:06:29 -155.938911 0.410045 BFGS: 54 15:06:29 -155.948722 0.351080 BFGS: 55 15:06:30 -155.953977 0.342574 BFGS: 56 15:06:30 -155.957574 0.169278 BFGS: 57 15:06:31 -155.959940 0.138477 BFGS: 58 15:06:31 -155.963879 0.263172 BFGS: 59 15:06:32 -155.968838 0.257214 BFGS: 60 15:06:32 -155.973139 0.240698 BFGS: 61 15:06:33 -155.977345 0.172516 BFGS: 62 15:06:34 -155.980924 0.167052 BFGS: 63 15:06:35 -155.984246 0.194317 BFGS: 64 15:06:35 -155.986721 0.177037 BFGS: 65 15:06:36 -155.988416 0.103286 BFGS: 66 15:06:36 -155.990093 0.101552 BFGS: 67 15:06:37 -155.992321 0.219042 BFGS: 68 15:06:37 -155.995467 0.331195 BFGS: 69 15:06:37 -155.999609 0.351723 BFGS: 70 15:06:38 -156.003810 0.291691 BFGS: 71 15:06:38 -156.008342 0.189295 BFGS: 72 15:06:39 -156.012201 0.104047 BFGS: 73 15:06:39 -156.015633 0.128467 BFGS: 74 15:06:39 -156.017346 0.117252 BFGS: 75 15:06:40 -156.018187 0.105320 BFGS: 76 15:06:40 -156.019077 0.083395 BFGS: 77 15:06:41 -156.019747 0.076865 BFGS: 78 15:06:41 -156.020433 0.121684 BFGS: 79 15:06:42 -156.021099 0.115852 BFGS: 80 15:06:42 -156.021926 0.094104 BFGS: 81 15:06:42 -156.022348 0.103814 BFGS: 82 15:06:43 -156.023178 0.067149 BFGS: 83 15:06:43 -156.023728 0.059045 BFGS: 84 15:06:44 -156.024804 0.100685 BFGS: 85 15:06:44 -156.026016 0.166639 BFGS: 86 15:06:45 -156.027896 0.163447 BFGS: 87 15:06:45 -156.029727 0.061422 BFGS: 88 15:06:46 -156.030918 0.059126 BFGS: 89 15:06:46 -156.032094 0.081994 BFGS: 90 15:06:47 -156.033923 0.084625 BFGS: 91 15:06:47 -156.035219 0.110486 BFGS: 92 15:06:47 -156.035772 0.081439 BFGS: 93 15:06:48 -156.035963 0.059647 BFGS: 94 15:06:48 -156.036302 0.060876 BFGS: 95 15:06:49 -156.036955 0.059658 BFGS: 96 15:06:49 -156.037854 0.072883 BFGS: 97 15:06:49 -156.038940 0.096545 BFGS: 98 15:06:50 -156.040374 0.150188 BFGS: 99 15:06:51 -156.042393 0.203140 BFGS: 100 15:06:51 -156.044481 0.230539 BFGS: 101 15:06:51 -156.046581 0.237535 BFGS: 102 15:06:52 -156.048582 0.228698 BFGS: 103 15:06:52 -156.050380 0.208600 BFGS: 104 15:06:52 -156.051909 0.181197 BFGS: 105 15:06:53 -156.053150 0.149891 BFGS: 106 15:06:53 -156.054111 0.117367 BFGS: 107 15:06:53 -156.054821 0.085875 BFGS: 108 15:06:54 -156.055319 0.057955 BFGS: 109 15:06:54 -156.055647 0.039395 BFGS: 110 15:06:55 -156.055847 0.039222 BFGS: 111 15:06:55 -156.055978 0.052232 BFGS: 112 15:06:56 -156.056092 0.059368 BFGS: 113 15:06:56 -156.056254 0.054767 BFGS: 114 15:06:57 -156.056359 0.070398 BFGS: 115 15:06:57 -156.056407 0.025100 BFGS: 116 15:06:58 -156.056435 0.070509 BFGS: 117 15:06:58 -156.056440 0.048287 BFGS: 118 15:06:59 -156.056412 0.025247 BFGS: 119 15:06:59 -156.056422 0.024785 BFGS: 120 15:06:59 -156.056440 0.025757 BFGS: 121 15:07:00 -156.056452 0.026310 BFGS: 122 15:07:00 -156.056469 0.027540 BFGS: 123 15:07:01 -156.056474 0.028064 BFGS: 124 15:07:01 -156.056471 0.028687 BFGS: 125 15:07:01 -156.056461 0.029015 BFGS: 126 15:07:01 -156.056442 0.029436 BFGS: 127 15:07:01 -156.056417 0.029718 BFGS: 128 15:07:01 -156.056386 0.029950 BFGS: 129 15:07:02 -156.056353 0.029840 BFGS: 130 15:07:02 -156.056333 0.029021 BFGS: 131 15:07:02 -156.056372 0.026567 BFGS: 132 15:07:03 -156.056482 0.023338 BFGS: 133 15:07:03 -156.056645 0.019243 BFGS: 134 15:07:03 -156.056842 0.015656 BFGS: 135 15:07:03 -156.057054 0.012839 BFGS: 136 15:07:04 -156.057267 0.005901 BFGS: 137 15:07:04 -156.057289 0.001719 BFGS: 138 15:07:04 -156.057299 0.001514 BFGS: 139 15:07:05 -156.057298 0.001130 BFGS: 140 15:07:05 -156.057297 0.000093 BFGS: 141 15:07:05 -156.057297 0.000073 BFGS: 142 15:07:05 -156.057297 0.000044 BFGS: 143 15:07:06 -156.057297 0.000007 BFGS: 144 15:07:06 -156.057297 0.000004 BFGS: 145 15:07:06 -156.057297 0.000001 BFGS: 146 15:07:07 -156.057297 0.000000 BFGS: 147 15:07:07 -156.057297 0.000000 BFGS: 148 15:07:07 -156.057297 0.000000 BFGS: 149 15:07:08 -156.057297 0.000000 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.