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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 17:01:12 -45.366877 2.7029 BFGS: 1 17:01:12 -47.291722 1.9460 BFGS: 2 17:01:12 -43.701369 9.5339 BFGS: 3 17:01:12 -47.464758 0.7308 BFGS: 4 17:01:12 -47.499343 0.3192 BFGS: 5 17:01:12 -47.534432 0.3603 BFGS: 6 17:01:12 -47.548177 0.2977 BFGS: 7 17:01:12 -47.590177 0.3394 BFGS: 8 17:01:12 -47.645841 0.5363 BFGS: 9 17:01:12 -47.718790 0.5844 BFGS: 10 17:01:12 -47.785576 0.4648 BFGS: 11 17:01:12 -47.838009 0.2660 BFGS: 12 17:01:12 -47.871187 0.1329 BFGS: 13 17:01:12 -47.885324 0.1708 BFGS: 14 17:01:12 -47.887745 0.1185 BFGS: 15 17:01:12 -47.890721 0.0810 BFGS: 16 17:01:12 -47.891989 0.0856 BFGS: 17 17:01:12 -47.892491 0.0894 BFGS: 18 17:01:13 -47.893257 0.1004 BFGS: 19 17:01:13 -47.896093 0.1245 BFGS: 20 17:01:13 -47.901117 0.1888 BFGS: 21 17:01:13 -47.906871 0.2249 BFGS: 22 17:01:13 -47.913313 0.2435 BFGS: 23 17:01:14 -47.920251 0.2498 BFGS: 24 17:01:14 -47.927490 0.2469 BFGS: 25 17:01:14 -47.934831 0.2367 BFGS: 26 17:01:14 -47.942081 0.2212 BFGS: 27 17:01:15 -47.949065 0.2018 BFGS: 28 17:01:15 -47.955643 0.1801 BFGS: 29 17:01:15 -47.961723 0.1572 BFGS: 30 17:01:15 -47.967258 0.1341 BFGS: 31 17:01:15 -47.972233 0.1115 BFGS: 32 17:01:15 -47.976658 0.0897 BFGS: 33 17:01:15 -47.980552 0.0691 BFGS: 34 17:01:15 -47.983943 0.0558 BFGS: 35 17:01:15 -47.986863 0.0579 BFGS: 36 17:01:15 -47.989344 0.0589 BFGS: 37 17:01:15 -47.991419 0.0591 BFGS: 38 17:01:16 -47.993124 0.0582 BFGS: 39 17:01:16 -47.994492 0.0563 BFGS: 40 17:01:16 -47.995560 0.0534 BFGS: 41 17:01:16 -47.996364 0.0491 BFGS: 42 17:01:16 -47.996946 0.0494 BFGS: 43 17:01:16 -47.997358 0.0467 BFGS: 44 17:01:16 -47.997652 0.0364 BFGS: 45 17:01:16 -47.997892 0.0236 BFGS: 46 17:01:16 -47.998166 0.0279 BFGS: 47 17:01:16 -47.998102 0.0633 BFGS: 48 17:01:16 -47.998439 0.0462 BFGS: 49 17:01:17 -47.998566 0.0445 BFGS: 50 17:01:17 -47.999193 0.0268 BFGS: 51 17:01:17 -47.999911 0.0346 BFGS: 52 17:01:17 -48.001126 0.0579 BFGS: 53 17:01:17 -48.003979 0.0991 BFGS: 54 17:01:18 -48.005902 0.1069 BFGS: 55 17:01:18 -48.007796 0.1113 BFGS: 56 17:01:18 -48.009625 0.1043 BFGS: 57 17:01:19 -48.011442 0.1051 BFGS: 58 17:01:19 -48.012970 0.0823 BFGS: 59 17:01:19 -48.014486 0.0944 BFGS: 60 17:01:19 -48.015590 0.0653 BFGS: 61 17:01:20 -48.016528 0.0617 BFGS: 62 17:01:20 -48.017151 0.0380 BFGS: 63 17:01:20 -48.017524 0.0314 BFGS: 64 17:01:20 -48.017621 0.0133 BFGS: 65 17:01:21 -48.017646 0.0240 BFGS: 66 17:01:21 -48.017687 0.0228 BFGS: 67 17:01:21 -48.017778 0.0129 BFGS: 68 17:01:21 -48.017791 0.0109 BFGS: 69 17:01:21 -48.017802 0.0095 BFGS: 70 17:01:21 -48.017815 0.0105 BFGS: 71 17:01:22 -48.017839 0.0161 BFGS: 72 17:01:22 -48.017888 0.0217 BFGS: 73 17:01:22 -48.017996 0.0270 BFGS: 74 17:01:22 -48.018232 0.0283 BFGS: 75 17:01:22 -48.018675 0.0308 BFGS: 76 17:01:23 -48.019160 0.0485 BFGS: 77 17:01:23 -48.019670 0.0408 BFGS: 78 17:01:23 -48.019877 0.0086 BFGS: 79 17:01:24 -48.019897 0.0103 BFGS: 80 17:01:24 -48.019907 0.0077 BFGS: 81 17:01:24 -48.019914 0.0079 BFGS: 82 17:01:24 -48.019935 0.0082 BFGS: 83 17:01:25 -48.019980 0.0083 BFGS: 84 17:01:25 -48.020100 0.0092 BFGS: 85 17:01:25 -48.020380 0.0165 BFGS: 86 17:01:26 -48.020707 0.0252 BFGS: 87 17:01:26 -48.021053 0.0300 BFGS: 88 17:01:26 -48.021418 0.0342 BFGS: 89 17:01:26 -48.021777 0.0339 BFGS: 90 17:01:27 -48.022148 0.0396 BFGS: 91 17:01:27 -48.022458 0.0289 BFGS: 92 17:01:27 -48.022797 0.0364 BFGS: 93 17:01:27 -48.023074 0.0304 BFGS: 94 17:01:27 -48.023333 0.0303 BFGS: 95 17:01:28 -48.023547 0.0260 BFGS: 96 17:01:28 -48.023722 0.0243 BFGS: 97 17:01:28 -48.023843 0.0189 BFGS: 98 17:01:28 -48.023909 0.0205 BFGS: 99 17:01:28 -48.023935 0.0143 BFGS: 100 17:01:29 -48.024010 0.0042 BFGS: 101 17:01:29 -48.024035 0.0102 BFGS: 102 17:01:29 -48.024045 0.0039 BFGS: 103 17:01:29 -48.024047 0.0022 BFGS: 104 17:01:30 -48.024050 0.0042 BFGS: 105 17:01:30 -48.024060 0.0085 BFGS: 106 17:01:30 -48.024083 0.0158 BFGS: 107 17:01:30 -48.024145 0.0255 BFGS: 108 17:01:31 -48.024307 0.0293 BFGS: 109 17:01:31 -48.024505 0.0705 BFGS: 110 17:01:31 -48.024844 0.0373 BFGS: 111 17:01:31 -48.025101 0.0287 BFGS: 112 17:01:31 -48.025332 0.0096 BFGS: 113 17:01:32 -48.025364 0.0372 BFGS: 114 17:01:32 -48.025392 0.0058 BFGS: 115 17:01:32 -48.025407 0.0092 BFGS: 116 17:01:32 -48.025413 0.0113 BFGS: 117 17:01:33 -48.025426 0.0135 BFGS: 118 17:01:33 -48.025438 0.0116 BFGS: 119 17:01:33 -48.025450 0.0057 BFGS: 120 17:01:34 -48.025457 0.0023 BFGS: 121 17:01:34 -48.025460 0.0039 BFGS: 122 17:01:34 -48.025461 0.0035 BFGS: 123 17:01:35 -48.025463 0.0038 BFGS: 124 17:01:35 -48.025467 0.0032 BFGS: 125 17:01:35 -48.025476 0.0048 BFGS: 126 17:01:35 -48.025497 0.0069 BFGS: 127 17:01:36 -48.025544 0.0130 BFGS: 128 17:01:36 -48.025625 0.0221 BFGS: 129 17:01:36 -48.025704 0.0222 BFGS: 130 17:01:36 -48.025745 0.0089 BFGS: 131 17:01:37 -48.025756 0.0028 BFGS: 132 17:01:37 -48.025756 0.0005 BFGS: 133 17:01:37 -48.025757 0.0006 BFGS: 134 17:01:37 -48.025757 0.0002 BFGS: 135 17:01:38 -48.025757 0.0002 BFGS: 136 17:01:38 -48.025757 0.0003 BFGS: 137 17:01:38 -48.025757 0.0005 BFGS: 138 17:01:38 -48.025757 0.0007 BFGS: 139 17:01:38 -48.025757 0.0011 BFGS: 140 17:01:39 -48.025758 0.0017 BFGS: 141 17:01:39 -48.025759 0.0022 BFGS: 142 17:01:39 -48.025762 0.0021 BFGS: 143 17:01:39 -48.025763 0.0010 BFGS: 144 17:01:39 -48.025764 0.0002 BFGS: 145 17:01:40 -48.025764 0.0001 BFGS: 146 17:01:40 -48.025764 0.0000 BFGS: 147 17:01:40 -48.025764 0.0000 BFGS: 148 17:01:40 -48.025764 0.0000 BFGS: 149 17:01:41 -48.025764 0.0000 BFGS: 150 17:01:41 -48.025764 0.0001 BFGS: 151 17:01:41 -48.025764 0.0001 BFGS: 152 17:01:41 -48.025764 0.0002 BFGS: 153 17:01:42 -48.025764 0.0003 BFGS: 154 17:01:42 -48.025764 0.0006 BFGS: 155 17:01:42 -48.025764 0.0009 BFGS: 156 17:01:43 -48.025764 0.0014 BFGS: 157 17:01:43 -48.025765 0.0020 BFGS: 158 17:01:43 -48.025765 0.0024 BFGS: 159 17:01:43 -48.025765 0.0017 BFGS: 160 17:01:44 -48.025766 0.0003 BFGS: 161 17:01:44 -48.025766 0.0000 BFGS: 162 17:01:44 -48.025766 0.0000 BFGS: 163 17:01:44 -48.025766 0.0000 BFGS: 164 17:01:45 -48.025766 0.0000 BFGS: 165 17:01:45 -48.025766 0.0000 BFGS: 166 17:01:45 -48.025766 0.0000 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