element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 16:30:37 -468.616794 0.3902 BFGS: 1 16:30:37 -468.687548 0.3196 BFGS: 2 16:30:37 -468.790141 0.2523 BFGS: 3 16:30:37 -468.838228 0.1597 BFGS: 4 16:30:37 -468.852084 0.1457 BFGS: 5 16:30:37 -468.863378 0.1502 BFGS: 6 16:30:37 -468.873789 0.1490 BFGS: 7 16:30:38 -468.890300 0.1696 BFGS: 8 16:30:38 -468.902652 0.1889 BFGS: 9 16:30:38 -468.920616 0.2384 BFGS: 10 16:30:38 -468.939677 0.2740 BFGS: 11 16:30:39 -468.969483 0.3339 BFGS: 12 16:30:39 -469.000019 0.3476 BFGS: 13 16:30:40 -469.032500 0.3914 BFGS: 14 16:30:40 -469.072401 0.3032 BFGS: 15 16:30:41 -469.110250 0.3046 BFGS: 16 16:30:42 -469.146526 0.2935 BFGS: 17 16:30:42 -469.174919 0.2947 BFGS: 18 16:30:43 -469.203616 0.2840 BFGS: 19 16:30:44 -469.224150 0.2816 BFGS: 20 16:30:45 -469.249155 0.2764 BFGS: 21 16:30:46 -469.272915 0.2859 BFGS: 22 16:30:47 -469.299101 0.2879 BFGS: 23 16:30:48 -469.326642 0.2725 BFGS: 24 16:30:48 -469.354917 0.2518 BFGS: 25 16:30:49 -469.383784 0.2311 BFGS: 26 16:30:50 -469.411433 0.2177 BFGS: 27 16:30:51 -469.439283 0.1964 BFGS: 28 16:30:52 -469.464024 0.1738 BFGS: 29 16:30:52 -469.489223 0.1646 BFGS: 30 16:30:53 -469.511040 0.1724 BFGS: 31 16:30:54 -469.534533 0.1796 BFGS: 32 16:30:54 -469.552965 0.1922 BFGS: 33 16:30:55 -469.571913 0.2006 BFGS: 34 16:30:56 -469.589407 0.1990 BFGS: 35 16:30:57 -469.607291 0.1935 BFGS: 36 16:30:57 -469.624077 0.1800 BFGS: 37 16:30:58 -469.639953 0.1664 BFGS: 38 16:30:59 -469.654261 0.1496 BFGS: 39 16:30:59 -469.667559 0.1467 BFGS: 40 16:31:00 -469.680607 0.1488 BFGS: 41 16:31:01 -469.692640 0.1449 BFGS: 42 16:31:01 -469.704138 0.1396 BFGS: 43 16:31:02 -469.714036 0.1817 BFGS: 44 16:31:03 -469.721840 0.1209 BFGS: 45 16:31:04 -469.729465 0.1081 BFGS: 46 16:31:05 -469.738217 0.1447 BFGS: 47 16:31:06 -469.744781 0.2061 BFGS: 48 16:31:06 -469.751598 0.1880 BFGS: 49 16:31:07 -469.758224 0.0905 BFGS: 50 16:31:07 -469.760796 0.1881 BFGS: 51 16:31:08 -469.768281 0.0840 BFGS: 52 16:31:08 -469.775401 0.0570 BFGS: 53 16:31:09 -469.783027 0.0665 BFGS: 54 16:31:09 -469.790257 0.0768 BFGS: 55 16:31:10 -469.797825 0.1345 BFGS: 56 16:31:11 -469.806681 0.2075 BFGS: 57 16:31:11 -469.818209 0.3674 BFGS: 58 16:31:12 -469.827419 0.2302 BFGS: 59 16:31:13 -469.834450 0.2570 BFGS: 60 16:31:13 -469.850695 0.3316 BFGS: 61 16:31:14 -469.860200 0.4347 BFGS: 62 16:31:14 -469.862569 0.6094 BFGS: 63 16:31:16 -469.866087 0.4753 BFGS: 64 16:31:16 -469.872481 0.0905 BFGS: 65 16:31:17 -469.875813 0.1594 BFGS: 66 16:31:18 -469.882952 0.1861 BFGS: 67 16:31:18 -469.886630 0.1405 BFGS: 68 16:31:19 -469.890275 0.0645 BFGS: 69 16:31:20 -469.892500 0.0710 BFGS: 70 16:31:21 -469.895250 0.1266 BFGS: 71 16:31:22 -469.898519 0.1297 BFGS: 72 16:31:23 -469.901974 0.0744 BFGS: 73 16:31:24 -469.904757 0.0663 BFGS: 74 16:31:24 -469.907256 0.0886 BFGS: 75 16:31:25 -469.910915 0.0865 BFGS: 76 16:31:26 -469.908814 0.1718 BFGS: 77 16:31:26 -469.916316 0.0995 BFGS: 78 16:31:27 -469.917110 0.0845 BFGS: 79 16:31:27 -469.919139 0.0577 BFGS: 80 16:31:28 -469.920288 0.0653 BFGS: 81 16:31:28 -469.923142 0.0588 BFGS: 82 16:31:29 -469.925451 0.0602 BFGS: 83 16:31:30 -469.927054 0.0571 BFGS: 84 16:31:30 -469.927708 0.0506 BFGS: 85 16:31:31 -469.928153 0.0500 BFGS: 86 16:31:31 -469.928578 0.0553 BFGS: 87 16:31:32 -469.928988 0.0550 BFGS: 88 16:31:32 -469.929290 0.0499 BFGS: 89 16:31:33 -469.929564 0.0447 BFGS: 90 16:31:34 -469.929935 0.0470 BFGS: 91 16:31:34 -469.930565 0.0496 BFGS: 92 16:31:35 -469.931566 0.0493 BFGS: 93 16:31:36 -469.932875 0.0491 BFGS: 94 16:31:36 -469.934195 0.0567 BFGS: 95 16:31:37 -469.935310 0.0489 BFGS: 96 16:31:37 -469.936294 0.0425 BFGS: 97 16:31:38 -469.937318 0.0416 BFGS: 98 16:31:38 -469.938611 0.0446 BFGS: 99 16:31:38 -469.940310 0.0563 BFGS: 100 16:31:39 -469.942109 0.0505 BFGS: 101 16:31:39 -469.943515 0.0524 BFGS: 102 16:31:40 -469.944530 0.0616 BFGS: 103 16:31:40 -469.945475 0.0585 BFGS: 104 16:31:41 -469.946539 0.0473 BFGS: 105 16:31:42 -469.947651 0.0400 BFGS: 106 16:31:43 -469.948622 0.0446 BFGS: 107 16:31:43 -469.949551 0.0488 BFGS: 108 16:31:44 -469.950845 0.0489 BFGS: 109 16:31:45 -469.952814 0.0511 BFGS: 110 16:31:45 -469.954866 0.0551 BFGS: 111 16:31:46 -469.956859 0.0465 BFGS: 112 16:31:47 -469.958403 0.0318 BFGS: 113 16:31:48 -469.959000 0.0305 BFGS: 114 16:31:49 -469.959500 0.0245 BFGS: 115 16:31:49 -469.959943 0.0204 BFGS: 116 16:31:49 -469.960336 0.0153 BFGS: 117 16:31:50 -469.960647 0.0169 BFGS: 118 16:31:50 -469.960869 0.0195 BFGS: 119 16:31:50 -469.961002 0.0174 BFGS: 120 16:31:51 -469.961059 0.0123 BFGS: 121 16:31:51 -469.961077 0.0095 BFGS: 122 16:31:52 -469.961084 0.0105 BFGS: 123 16:31:52 -469.961089 0.0107 BFGS: 124 16:31:53 -469.961093 0.0121 BFGS: 125 16:31:54 -469.961101 0.0189 BFGS: 126 16:31:54 -469.961135 0.0249 BFGS: 127 16:31:55 -469.961234 0.0237 BFGS: 128 16:31:55 -469.961431 0.0228 BFGS: 129 16:31:56 -469.961751 0.0230 BFGS: 130 16:31:57 -469.962141 0.0162 BFGS: 131 16:31:57 -469.962398 0.0142 BFGS: 132 16:31:58 -469.962457 0.0060 BFGS: 133 16:31:58 -469.962447 0.0031 BFGS: 134 16:31:59 -469.962441 0.0032 BFGS: 135 16:31:59 -469.962434 0.0032 BFGS: 136 16:32:00 -469.962428 0.0038 BFGS: 137 16:32:01 -469.962417 0.0050 BFGS: 138 16:32:02 -469.962402 0.0069 BFGS: 139 16:32:02 -469.962380 0.0097 BFGS: 140 16:32:03 -469.962356 0.0133 BFGS: 141 16:32:03 -469.962347 0.0162 BFGS: 142 16:32:04 -469.962385 0.0146 BFGS: 143 16:32:04 -469.962459 0.0082 BFGS: 144 16:32:05 -469.962504 0.0036 BFGS: 145 16:32:05 -469.962514 0.0031 BFGS: 146 16:32:06 -469.962515 0.0032 BFGS: 147 16:32:06 -469.962516 0.0032 BFGS: 148 16:32:07 -469.962516 0.0032 BFGS: 149 16:32:07 -469.962517 0.0032 BFGS: 150 16:32:08 -469.962518 0.0033 BFGS: 151 16:32:08 -469.962519 0.0044 BFGS: 152 16:32:08 -469.962522 0.0068 BFGS: 153 16:32:09 -469.962527 0.0106 BFGS: 154 16:32:10 -469.962537 0.0162 BFGS: 155 16:32:10 -469.962557 0.0232 BFGS: 156 16:32:11 -469.962589 0.0280 BFGS: 157 16:32:11 -469.962624 0.0236 BFGS: 158 16:32:12 -469.962642 0.0105 BFGS: 159 16:32:12 -469.962644 0.0017 BFGS: 160 16:32:13 -469.962644 0.0000 BFGS: 161 16:32:14 -469.962644 0.0000 BFGS: 162 16:32:14 -469.962644 0.0000 BFGS: 163 16:32:15 -469.962644 0.0000 BFGS: 164 16:32:16 -469.962644 0.0000 BFGS: 165 16:32:16 -469.962644 0.0000 BFGS: 166 16:32:17 -469.962644 0.0000 BFGS: 167 16:32:18 -469.962644 0.0000 BFGS: 168 16:32:18 -469.962644 0.0000 BFGS: 169 16:32:19 -469.962644 0.0000 BFGS: 170 16:32:19 -469.962644 0.0000 BFGS: 171 16:32:20 -469.962644 0.0000 BFGS: 172 16:32:20 -469.962644 0.0000 BFGS: 173 16:32:21 -469.962644 0.0000 BFGS: 174 16:32:22 -469.962644 0.0000 BFGS: 175 16:32:22 -469.962644 0.0000 BFGS: 176 16:32:22 -469.962644 0.0000 BFGS: 177 16:32:23 -469.962644 0.0000 Minimization converged after 177 steps. Maximum force component: 3.3437116075173586e-09 eV/Angstrom Maximum stress component: 2.6266242348076877e-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', '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 = [[0.00000000e+00 8.45707441e-01 7.65351218e-34] [5.00000000e-01 3.45707441e-01 4.92405066e-18] [0.00000000e+00 1.54292559e-01 6.01347386e-34] [5.00000000e-01 6.54292559e-01 3.93924053e-18] [0.00000000e+00 7.29531213e-01 5.00000000e-01] [5.00000000e-01 2.29531213e-01 5.00000000e-01] [0.00000000e+00 2.70468787e-01 5.00000000e-01] [5.00000000e-01 7.70468787e-01 5.00000000e-01] [7.40226207e-02 0.00000000e+00 1.40618004e-01] [9.25977379e-01 0.00000000e+00 8.59381996e-01] [5.74022621e-01 5.00000000e-01 1.40618004e-01] [4.25977379e-01 5.00000000e-01 8.59381996e-01] [2.48921294e-01 0.00000000e+00 5.78844649e-01] [7.51078706e-01 0.00000000e+00 4.21155351e-01] [7.48921294e-01 5.00000000e-01 5.78844649e-01] [2.51078706e-01 5.00000000e-01 4.21155351e-01] [1.90960883e-01 8.87373933e-01 8.82012361e-01] [8.09039117e-01 8.87373933e-01 1.17987639e-01] [6.90960883e-01 3.87373933e-01 8.82012361e-01] [3.09039117e-01 3.87373933e-01 1.17987639e-01] [8.09039117e-01 1.12626067e-01 1.17987639e-01] [1.90960883e-01 1.12626067e-01 8.82012361e-01] [3.09039117e-01 6.12626067e-01 1.17987639e-01] [6.90960883e-01 6.12626067e-01 8.82012361e-01] [6.26574525e-01 3.17655396e-01 2.15247785e-01] [3.73425475e-01 3.17655396e-01 7.84752215e-01] [1.26574525e-01 8.17655396e-01 2.15247785e-01] [8.73425475e-01 8.17655396e-01 7.84752215e-01] [3.73425475e-01 6.82344604e-01 7.84752215e-01] [6.26574525e-01 6.82344604e-01 2.15247785e-01] [8.73425475e-01 1.82344604e-01 7.84752215e-01] [1.26574525e-01 1.82344604e-01 2.15247785e-01] [3.16720598e-01 8.21238426e-01 5.72706489e-01] [6.83279402e-01 8.21238426e-01 4.27293511e-01] [8.16720598e-01 3.21238426e-01 5.72706489e-01] [1.83279402e-01 3.21238426e-01 4.27293511e-01] [6.83279402e-01 1.78761574e-01 4.27293511e-01] [3.16720598e-01 1.78761574e-01 5.72706489e-01] [1.83279402e-01 6.78761574e-01 4.27293511e-01] [8.16720598e-01 6.78761574e-01 5.72706489e-01] [1.30578686e-01 8.54739189e-01 5.68229090e-01] [8.69421314e-01 8.54739189e-01 4.31770910e-01] [6.30578686e-01 3.54739189e-01 5.68229090e-01] [3.69421314e-01 3.54739189e-01 4.31770910e-01] [8.69421314e-01 1.45260811e-01 4.31770910e-01] [1.30578686e-01 1.45260811e-01 5.68229090e-01] [3.69421314e-01 6.45260811e-01 4.31770910e-01] [6.30578686e-01 6.45260811e-01 5.68229090e-01] [5.96505877e-01 3.88966405e-01 5.92885462e-02] [4.03494123e-01 3.88966405e-01 9.40711454e-01] [9.65058767e-02 8.88966405e-01 5.92885462e-02] [9.03494123e-01 8.88966405e-01 9.40711454e-01] [4.03494123e-01 6.11033595e-01 9.40711454e-01] [5.96505877e-01 6.11033595e-01 5.92885462e-02] [9.03494123e-01 1.11033595e-01 9.40711454e-01] [9.65058767e-02 1.11033595e-01 5.92885462e-02] [2.22176361e-01 8.89357873e-01 6.54562344e-01] [7.77823639e-01 8.89357873e-01 3.45437656e-01] [7.22176361e-01 3.89357873e-01 6.54562344e-01] [2.77823639e-01 3.89357873e-01 3.45437656e-01] [7.77823639e-01 1.10642127e-01 3.45437656e-01] [2.22176361e-01 1.10642127e-01 6.54562344e-01] [2.77823639e-01 6.10642127e-01 3.45437656e-01] [7.22176361e-01 6.10642127e-01 6.54562344e-01] [6.10567547e-01 2.70372032e-01 4.23742666e-01] [3.89432453e-01 2.70372032e-01 5.76257334e-01] [1.10567547e-01 7.70372032e-01 4.23742666e-01] [8.89432453e-01 7.70372032e-01 5.76257334e-01] [3.89432453e-01 7.29627968e-01 5.76257334e-01] [6.10567547e-01 7.29627968e-01 4.23742666e-01] [8.89432453e-01 2.29627968e-01 5.76257334e-01] [1.10567547e-01 2.29627968e-01 4.23742666e-01]] cellpar = Cell([[13.89125759830322, -1.7011716236423708e-18, 0.08779026413979542], [-2.606446875074788e-18, 13.503179388991732, 7.243771082137661e-18], [1.6456934502692275, 3.663028490443913e-18, 7.056320998332183]]) forces = [[-9.99815340e-29 5.17972801e-10 2.77866145e-28] [-9.99815340e-29 5.17972801e-10 2.77866145e-28] [ 9.99815340e-29 -5.17972801e-10 -2.77866145e-28] [ 9.99815340e-29 -5.17972801e-10 -2.77866145e-28] [-4.40634152e-28 2.28278660e-09 1.22459926e-27] [-4.40634152e-28 2.28278660e-09 1.22459926e-27] [ 4.40634152e-28 -2.28278660e-09 -1.22459926e-27] [ 4.40634152e-28 -2.28278660e-09 -1.22459926e-27] [ 6.31893811e-10 -2.68739666e-28 -3.44888543e-10] [-6.31893811e-10 2.68739666e-28 3.44888543e-10] [ 6.31893811e-10 -2.68739666e-28 -3.44888543e-10] [-6.31893811e-10 2.68739666e-28 3.44888543e-10] [ 7.74153446e-11 -8.85441840e-28 -1.59657337e-09] [-7.74153446e-11 8.85441840e-28 1.59657337e-09] [ 7.74153446e-11 -8.85441840e-28 -1.59657337e-09] [-7.74153446e-11 8.85441840e-28 1.59657337e-09] [-2.17240472e-10 -1.48603529e-10 1.34106684e-09] [ 2.17240472e-10 -1.48603529e-10 -1.34106684e-09] [-2.17240472e-10 -1.48603529e-10 1.34106684e-09] [ 2.17240472e-10 -1.48603529e-10 -1.34106684e-09] [ 2.17240472e-10 1.48603529e-10 -1.34106684e-09] [-2.17240472e-10 1.48603529e-10 1.34106684e-09] [ 2.17240472e-10 1.48603529e-10 -1.34106684e-09] [-2.17240472e-10 1.48603529e-10 1.34106684e-09] [ 2.39779632e-10 5.83934921e-10 -7.87673156e-10] [-2.39779632e-10 5.83934921e-10 7.87673156e-10] [ 2.39779632e-10 5.83934921e-10 -7.87673156e-10] [-2.39779632e-10 5.83934921e-10 7.87673156e-10] [-2.39779632e-10 -5.83934921e-10 7.87673156e-10] [ 2.39779632e-10 -5.83934921e-10 -7.87673156e-10] [-2.39779632e-10 -5.83934921e-10 7.87673156e-10] [ 2.39779632e-10 -5.83934921e-10 -7.87673156e-10] [-1.94852506e-11 -6.53930375e-10 6.15837378e-11] [ 1.94852506e-11 -6.53930375e-10 -6.15837378e-11] [-1.94852506e-11 -6.53930375e-10 6.15837378e-11] [ 1.94852506e-11 -6.53930375e-10 -6.15837378e-11] [ 1.94852506e-11 6.53930375e-10 -6.15837378e-11] [-1.94852506e-11 6.53930375e-10 6.15837378e-11] [ 1.94852506e-11 6.53930375e-10 -6.15837378e-11] [-1.94852506e-11 6.53930375e-10 6.15837378e-11] [-1.20537056e-09 7.30984062e-10 -4.02011010e-10] [ 1.20537056e-09 7.30984062e-10 4.02011010e-10] [-1.20537056e-09 7.30984062e-10 -4.02011010e-10] [ 1.20537056e-09 7.30984062e-10 4.02011010e-10] [ 1.20537056e-09 -7.30984062e-10 4.02011010e-10] [-1.20537056e-09 -7.30984062e-10 -4.02011010e-10] [ 1.20537056e-09 -7.30984062e-10 4.02011010e-10] [-1.20537056e-09 -7.30984062e-10 -4.02011010e-10] [-2.29027190e-09 4.69928903e-10 -5.07213659e-10] [ 2.29027190e-09 4.69928903e-10 5.07213659e-10] [-2.29027190e-09 4.69928903e-10 -5.07213659e-10] [ 2.29027190e-09 4.69928903e-10 5.07213659e-10] [ 2.29027190e-09 -4.69928903e-10 5.07213659e-10] [-2.29027190e-09 -4.69928903e-10 -5.07213659e-10] [ 2.29027190e-09 -4.69928903e-10 5.07213659e-10] [-2.29027190e-09 -4.69928903e-10 -5.07213659e-10] [-7.59136943e-11 -1.14007844e-09 -1.07836045e-09] [ 7.59136943e-11 -1.14007844e-09 1.07836045e-09] [-7.59136943e-11 -1.14007844e-09 -1.07836045e-09] [ 7.59136943e-11 -1.14007844e-09 1.07836045e-09] [ 7.59136943e-11 1.14007844e-09 1.07836045e-09] [-7.59136943e-11 1.14007844e-09 -1.07836045e-09] [ 7.59136943e-11 1.14007844e-09 1.07836045e-09] [-7.59136943e-11 1.14007844e-09 -1.07836045e-09] [-5.71980041e-10 -2.04937051e-09 3.34371161e-09] [ 5.71980041e-10 -2.04937051e-09 -3.34371161e-09] [-5.71980041e-10 -2.04937051e-09 3.34371161e-09] [ 5.71980041e-10 -2.04937051e-09 -3.34371161e-09] [ 5.71980041e-10 2.04937051e-09 -3.34371161e-09] [-5.71980041e-10 2.04937051e-09 3.34371161e-09] [ 5.71980041e-10 2.04937051e-09 -3.34371161e-09] [-5.71980041e-10 2.04937051e-09 3.34371161e-09]] stress = [ 1.62037155e-11 -3.02275149e-12 -2.62662423e-11 4.59975000e-31 3.66234071e-12 3.70110060e-30] energy per atom = -6.431252320329481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0