element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 14:52:48 -45.366877 2.702926 BFGS: 1 14:52:49 -47.291722 1.945969 BFGS: 2 14:52:49 -43.701369 9.533871 BFGS: 3 14:52:50 -47.464758 0.730809 BFGS: 4 14:52:50 -47.499343 0.319220 BFGS: 5 14:52:50 -47.534432 0.360276 BFGS: 6 14:52:51 -47.548177 0.297691 BFGS: 7 14:52:51 -47.590177 0.339445 BFGS: 8 14:52:52 -47.645841 0.536307 BFGS: 9 14:52:52 -47.718790 0.584420 BFGS: 10 14:52:53 -47.785576 0.464821 BFGS: 11 14:52:53 -47.838009 0.265981 BFGS: 12 14:52:54 -47.871187 0.132927 BFGS: 13 14:52:54 -47.885324 0.170796 BFGS: 14 14:52:55 -47.887745 0.118490 BFGS: 15 14:52:55 -47.890721 0.081028 BFGS: 16 14:52:56 -47.891989 0.085610 BFGS: 17 14:52:56 -47.892491 0.089368 BFGS: 18 14:52:56 -47.893257 0.100413 BFGS: 19 14:52:57 -47.896093 0.124462 BFGS: 20 14:52:57 -47.901117 0.188752 BFGS: 21 14:52:58 -47.906871 0.224879 BFGS: 22 14:52:58 -47.913313 0.243535 BFGS: 23 14:52:59 -47.920251 0.249836 BFGS: 24 14:52:59 -47.927490 0.246859 BFGS: 25 14:53:00 -47.934831 0.236721 BFGS: 26 14:53:00 -47.942081 0.221175 BFGS: 27 14:53:00 -47.949065 0.201816 BFGS: 28 14:53:01 -47.955643 0.180092 BFGS: 29 14:53:01 -47.961723 0.157226 BFGS: 30 14:53:02 -47.967258 0.134143 BFGS: 31 14:53:02 -47.972233 0.111486 BFGS: 32 14:53:02 -47.976658 0.089696 BFGS: 33 14:53:03 -47.980552 0.069131 BFGS: 34 14:53:03 -47.983943 0.055796 BFGS: 35 14:53:03 -47.986863 0.057852 BFGS: 36 14:53:04 -47.989344 0.058939 BFGS: 37 14:53:04 -47.991419 0.059061 BFGS: 38 14:53:04 -47.993124 0.058207 BFGS: 39 14:53:05 -47.994492 0.056335 BFGS: 40 14:53:05 -47.995560 0.053359 BFGS: 41 14:53:06 -47.996364 0.049113 BFGS: 42 14:53:06 -47.996946 0.049425 BFGS: 43 14:53:06 -47.997358 0.046703 BFGS: 44 14:53:07 -47.997652 0.036376 BFGS: 45 14:53:07 -47.997892 0.023611 BFGS: 46 14:53:07 -47.998166 0.027914 BFGS: 47 14:53:08 -47.998102 0.063260 BFGS: 48 14:53:08 -47.998439 0.046212 BFGS: 49 14:53:08 -47.998566 0.044497 BFGS: 50 14:53:09 -47.999193 0.026758 BFGS: 51 14:53:09 -47.999911 0.034615 BFGS: 52 14:53:10 -48.001126 0.057931 BFGS: 53 14:53:10 -48.003979 0.099133 BFGS: 54 14:53:10 -48.005902 0.106867 BFGS: 55 14:53:11 -48.007796 0.111295 BFGS: 56 14:53:11 -48.009625 0.104260 BFGS: 57 14:53:12 -48.011442 0.105096 BFGS: 58 14:53:12 -48.012970 0.082339 BFGS: 59 14:53:13 -48.014486 0.094438 BFGS: 60 14:53:13 -48.015590 0.065329 BFGS: 61 14:53:13 -48.016528 0.061694 BFGS: 62 14:53:14 -48.017151 0.037961 BFGS: 63 14:53:14 -48.017524 0.031366 BFGS: 64 14:53:15 -48.017621 0.013294 BFGS: 65 14:53:15 -48.017646 0.023965 BFGS: 66 14:53:15 -48.017687 0.022756 BFGS: 67 14:53:16 -48.017778 0.012947 BFGS: 68 14:53:16 -48.017791 0.010893 BFGS: 69 14:53:16 -48.017802 0.009507 BFGS: 70 14:53:17 -48.017815 0.010476 BFGS: 71 14:53:17 -48.017839 0.016104 BFGS: 72 14:53:18 -48.017888 0.021671 BFGS: 73 14:53:18 -48.017996 0.026991 BFGS: 74 14:53:18 -48.018232 0.028327 BFGS: 75 14:53:19 -48.018675 0.030783 BFGS: 76 14:53:19 -48.019160 0.048450 BFGS: 77 14:53:20 -48.019670 0.040843 BFGS: 78 14:53:20 -48.019877 0.008603 BFGS: 79 14:53:21 -48.019897 0.010286 BFGS: 80 14:53:21 -48.019907 0.007725 BFGS: 81 14:53:21 -48.019914 0.007854 BFGS: 82 14:53:22 -48.019935 0.008194 BFGS: 83 14:53:22 -48.019980 0.008269 BFGS: 84 14:53:23 -48.020100 0.009187 BFGS: 85 14:53:23 -48.020380 0.016492 BFGS: 86 14:53:23 -48.020707 0.025182 BFGS: 87 14:53:24 -48.021053 0.030046 BFGS: 88 14:53:24 -48.021418 0.034219 BFGS: 89 14:53:24 -48.021777 0.033864 BFGS: 90 14:53:25 -48.022148 0.039561 BFGS: 91 14:53:25 -48.022458 0.028936 BFGS: 92 14:53:26 -48.022797 0.036380 BFGS: 93 14:53:26 -48.023074 0.030440 BFGS: 94 14:53:26 -48.023333 0.030262 BFGS: 95 14:53:27 -48.023547 0.026034 BFGS: 96 14:53:27 -48.023722 0.024312 BFGS: 97 14:53:27 -48.023843 0.018931 BFGS: 98 14:53:28 -48.023909 0.020506 BFGS: 99 14:53:28 -48.023935 0.014294 BFGS: 100 14:53:29 -48.024010 0.004196 BFGS: 101 14:53:29 -48.024035 0.010207 BFGS: 102 14:53:30 -48.024045 0.003927 BFGS: 103 14:53:30 -48.024047 0.002199 BFGS: 104 14:53:30 -48.024050 0.004158 BFGS: 105 14:53:31 -48.024060 0.008450 BFGS: 106 14:53:31 -48.024083 0.015762 BFGS: 107 14:53:31 -48.024145 0.025546 BFGS: 108 14:53:32 -48.024307 0.029343 BFGS: 109 14:53:32 -48.024505 0.070510 BFGS: 110 14:53:33 -48.024844 0.037264 BFGS: 111 14:53:33 -48.025101 0.028724 BFGS: 112 14:53:33 -48.025332 0.009553 BFGS: 113 14:53:34 -48.025364 0.037182 BFGS: 114 14:53:34 -48.025392 0.005793 BFGS: 115 14:53:35 -48.025407 0.009183 BFGS: 116 14:53:35 -48.025413 0.011343 BFGS: 117 14:53:35 -48.025426 0.013478 BFGS: 118 14:53:36 -48.025438 0.011634 BFGS: 119 14:53:36 -48.025450 0.005658 BFGS: 120 14:53:37 -48.025457 0.002331 BFGS: 121 14:53:37 -48.025460 0.003907 BFGS: 122 14:53:38 -48.025461 0.003523 BFGS: 123 14:53:38 -48.025463 0.003821 BFGS: 124 14:53:38 -48.025467 0.003220 BFGS: 125 14:53:39 -48.025476 0.004842 BFGS: 126 14:53:39 -48.025497 0.006854 BFGS: 127 14:53:40 -48.025544 0.013000 BFGS: 128 14:53:40 -48.025625 0.022078 BFGS: 129 14:53:40 -48.025704 0.022243 BFGS: 130 14:53:41 -48.025745 0.008855 BFGS: 131 14:53:41 -48.025756 0.002819 BFGS: 132 14:53:42 -48.025756 0.000531 BFGS: 133 14:53:42 -48.025757 0.000564 BFGS: 134 14:53:42 -48.025757 0.000181 BFGS: 135 14:53:43 -48.025757 0.000232 BFGS: 136 14:53:43 -48.025757 0.000316 BFGS: 137 14:53:43 -48.025757 0.000469 BFGS: 138 14:53:44 -48.025757 0.000736 BFGS: 139 14:53:44 -48.025757 0.001139 BFGS: 140 14:53:45 -48.025758 0.001690 BFGS: 141 14:53:45 -48.025759 0.002205 BFGS: 142 14:53:46 -48.025762 0.002077 BFGS: 143 14:53:46 -48.025763 0.001005 BFGS: 144 14:53:46 -48.025764 0.000245 BFGS: 145 14:53:47 -48.025764 0.000093 BFGS: 146 14:53:47 -48.025764 0.000040 BFGS: 147 14:53:48 -48.025764 0.000039 BFGS: 148 14:53:48 -48.025764 0.000041 BFGS: 149 14:53:48 -48.025764 0.000044 BFGS: 150 14:53:49 -48.025764 0.000066 BFGS: 151 14:53:49 -48.025764 0.000121 BFGS: 152 14:53:50 -48.025764 0.000208 BFGS: 153 14:53:50 -48.025764 0.000347 BFGS: 154 14:53:51 -48.025764 0.000571 BFGS: 155 14:53:51 -48.025764 0.000919 BFGS: 156 14:53:51 -48.025764 0.001427 BFGS: 157 14:53:52 -48.025765 0.002035 BFGS: 158 14:53:52 -48.025765 0.002370 BFGS: 159 14:53:53 -48.025765 0.001720 BFGS: 160 14:53:53 -48.025766 0.000346 BFGS: 161 14:53:53 -48.025766 0.000032 BFGS: 162 14:53:54 -48.025766 0.000007 BFGS: 163 14:53:54 -48.025766 0.000000 BFGS: 164 14:53:55 -48.025766 0.000000 BFGS: 165 14:53:55 -48.025766 0.000000 BFGS: 166 14:53:56 -48.025766 0.000000 Minimization converged after 166 steps. Maximum force component: 6.556844648805746e-09 eV/Angstrom Maximum stress component: 9.679999671027191e-11 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'] basis = [[0.93094868 0.57116643 0.79351368] [0.56905132 0.42883357 0.29351368] [0.06905132 0.07116643 0.70648632] [0.43094868 0.92883357 0.20648632] [0.06905132 0.42883357 0.20648632] [0.43094868 0.57116643 0.70648632] [0.93094868 0.92883357 0.29351368] [0.56905132 0.07116643 0.79351368] [0.85540833 0.70824466 0.87074174] [0.64459167 0.29175534 0.37074174] [0.14459167 0.20824466 0.62925826] [0.35540833 0.79175534 0.12925826] [0.14459167 0.29175534 0.12925826] [0.35540833 0.70824466 0.62925826] [0.85540833 0.79175534 0.37074174] [0.64459167 0.20824466 0.87074174] [0.75243956 0.65007763 0.98771732] [0.74756044 0.34992237 0.48771732] [0.24756044 0.15007763 0.51228268] [0.25243956 0.84992237 0.01228268] [0.24756044 0.34992237 0.01228268] [0.25243956 0.65007763 0.51228268] [0.75243956 0.84992237 0.48771732] [0.74756044 0.15007763 0.98771732]] cellpar = Cell([[7.563468455509045, 1.0212037052699241e-35, 0.0], [-5.241726824930151e-35, 7.453377812965975, 0.0], [0.0, 0.0, 8.636699846050757]]) forces = [[-2.96378898e-09 5.33128053e-09 3.67540786e-09] [ 2.96378898e-09 -5.33128053e-09 3.67540786e-09] [ 2.96378898e-09 5.33128053e-09 -3.67540786e-09] [-2.96378898e-09 -5.33128053e-09 -3.67540786e-09] [ 2.96378898e-09 -5.33128053e-09 -3.67540786e-09] [-2.96378898e-09 5.33128053e-09 -3.67540786e-09] [-2.96378898e-09 -5.33128053e-09 3.67540786e-09] [ 2.96378898e-09 5.33128053e-09 3.67540786e-09] [ 3.98349135e-10 -6.55684465e-09 -1.04435668e-10] [-3.98349135e-10 6.55684465e-09 -1.04435668e-10] [-3.98349135e-10 -6.55684465e-09 1.04435668e-10] [ 3.98349135e-10 6.55684465e-09 1.04435668e-10] [-3.98349135e-10 6.55684465e-09 1.04435668e-10] [ 3.98349135e-10 -6.55684465e-09 1.04435668e-10] [ 3.98349135e-10 6.55684465e-09 -1.04435668e-10] [-3.98349135e-10 -6.55684465e-09 -1.04435668e-10] [ 2.75979504e-09 1.36914229e-09 -3.50842556e-09] [-2.75979504e-09 -1.36914229e-09 -3.50842556e-09] [-2.75979504e-09 1.36914229e-09 3.50842556e-09] [ 2.75979504e-09 -1.36914229e-09 3.50842556e-09] [-2.75979504e-09 -1.36914229e-09 3.50842556e-09] [ 2.75979504e-09 1.36914229e-09 3.50842556e-09] [ 2.75979504e-09 -1.36914229e-09 -3.50842556e-09] [-2.75979504e-09 1.36914229e-09 -3.50842556e-09]] stress = [ 6.08126366e-11 8.76837370e-11 9.67999967e-11 0.00000000e+00 0.00000000e+00 -1.71155210e-46] energy per atom = -1.8939919884076175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0