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 15:06:15 -468.616794 0.390167 BFGS: 1 15:06:16 -468.687548 0.319589 BFGS: 2 15:06:16 -468.790141 0.252340 BFGS: 3 15:06:17 -468.838228 0.159655 BFGS: 4 15:06:19 -468.852084 0.145715 BFGS: 5 15:06:20 -468.863378 0.150231 BFGS: 6 15:06:20 -468.873789 0.148989 BFGS: 7 15:06:20 -468.890300 0.169603 BFGS: 8 15:06:21 -468.902652 0.188868 BFGS: 9 15:06:22 -468.920616 0.238397 BFGS: 10 15:06:23 -468.939677 0.273982 BFGS: 11 15:06:23 -468.969483 0.333916 BFGS: 12 15:06:24 -469.000019 0.347596 BFGS: 13 15:06:25 -469.032500 0.391444 BFGS: 14 15:06:26 -469.072401 0.303202 BFGS: 15 15:06:26 -469.110250 0.304617 BFGS: 16 15:06:27 -469.146526 0.293533 BFGS: 17 15:06:28 -469.174919 0.294678 BFGS: 18 15:06:28 -469.203616 0.283956 BFGS: 19 15:06:29 -469.224150 0.281645 BFGS: 20 15:06:29 -469.249155 0.276378 BFGS: 21 15:06:30 -469.272915 0.285948 BFGS: 22 15:06:30 -469.299101 0.287939 BFGS: 23 15:06:30 -469.326642 0.272490 BFGS: 24 15:06:31 -469.354917 0.251813 BFGS: 25 15:06:31 -469.383784 0.231065 BFGS: 26 15:06:32 -469.411433 0.217705 BFGS: 27 15:06:33 -469.439283 0.196433 BFGS: 28 15:06:33 -469.464024 0.173831 BFGS: 29 15:06:34 -469.489223 0.164628 BFGS: 30 15:06:34 -469.511040 0.172388 BFGS: 31 15:06:35 -469.534533 0.179568 BFGS: 32 15:06:35 -469.552965 0.192182 BFGS: 33 15:06:35 -469.571913 0.200611 BFGS: 34 15:06:36 -469.589407 0.198984 BFGS: 35 15:06:36 -469.607291 0.193538 BFGS: 36 15:06:37 -469.624077 0.179964 BFGS: 37 15:06:37 -469.639953 0.166358 BFGS: 38 15:06:38 -469.654261 0.149638 BFGS: 39 15:06:38 -469.667559 0.146675 BFGS: 40 15:06:39 -469.680607 0.148752 BFGS: 41 15:06:39 -469.692640 0.144915 BFGS: 42 15:06:39 -469.704138 0.139602 BFGS: 43 15:06:40 -469.714036 0.181651 BFGS: 44 15:06:41 -469.721840 0.120855 BFGS: 45 15:06:42 -469.729465 0.108107 BFGS: 46 15:06:42 -469.738217 0.144703 BFGS: 47 15:06:43 -469.744781 0.206063 BFGS: 48 15:06:43 -469.751598 0.187980 BFGS: 49 15:06:44 -469.758224 0.090483 BFGS: 50 15:06:45 -469.760796 0.188056 BFGS: 51 15:06:45 -469.768281 0.084028 BFGS: 52 15:06:46 -469.775401 0.057019 BFGS: 53 15:06:46 -469.783027 0.066493 BFGS: 54 15:06:47 -469.790257 0.076802 BFGS: 55 15:06:48 -469.797825 0.134535 BFGS: 56 15:06:48 -469.806681 0.207456 BFGS: 57 15:06:48 -469.818209 0.367352 BFGS: 58 15:06:49 -469.827419 0.230152 BFGS: 59 15:06:49 -469.834450 0.257034 BFGS: 60 15:06:50 -469.850695 0.331589 BFGS: 61 15:06:50 -469.860200 0.434651 BFGS: 62 15:06:51 -469.862569 0.609394 BFGS: 63 15:06:51 -469.866087 0.475297 BFGS: 64 15:06:52 -469.872481 0.090487 BFGS: 65 15:06:52 -469.875813 0.159365 BFGS: 66 15:06:53 -469.882952 0.186141 BFGS: 67 15:06:54 -469.886630 0.140503 BFGS: 68 15:06:54 -469.890275 0.064542 BFGS: 69 15:06:54 -469.892500 0.071003 BFGS: 70 15:06:55 -469.895250 0.126607 BFGS: 71 15:06:55 -469.898519 0.129662 BFGS: 72 15:06:56 -469.901974 0.074411 BFGS: 73 15:06:56 -469.904757 0.066341 BFGS: 74 15:06:57 -469.907256 0.088629 BFGS: 75 15:06:57 -469.910915 0.086476 BFGS: 76 15:06:58 -469.908814 0.171778 BFGS: 77 15:06:58 -469.916316 0.099460 BFGS: 78 15:06:59 -469.917110 0.084476 BFGS: 79 15:06:59 -469.919139 0.057656 BFGS: 80 15:07:00 -469.920288 0.065312 BFGS: 81 15:07:00 -469.923142 0.058820 BFGS: 82 15:07:01 -469.925451 0.060204 BFGS: 83 15:07:01 -469.927054 0.057078 BFGS: 84 15:07:02 -469.927708 0.050609 BFGS: 85 15:07:02 -469.928153 0.049972 BFGS: 86 15:07:03 -469.928578 0.055304 BFGS: 87 15:07:03 -469.928988 0.055022 BFGS: 88 15:07:03 -469.929290 0.049881 BFGS: 89 15:07:04 -469.929564 0.044728 BFGS: 90 15:07:04 -469.929935 0.047019 BFGS: 91 15:07:05 -469.930565 0.049605 BFGS: 92 15:07:05 -469.931566 0.049260 BFGS: 93 15:07:06 -469.932875 0.049059 BFGS: 94 15:07:06 -469.934195 0.056689 BFGS: 95 15:07:06 -469.935310 0.048879 BFGS: 96 15:07:07 -469.936294 0.042460 BFGS: 97 15:07:07 -469.937318 0.041560 BFGS: 98 15:07:07 -469.938611 0.044551 BFGS: 99 15:07:08 -469.940310 0.056297 BFGS: 100 15:07:08 -469.942109 0.050541 BFGS: 101 15:07:09 -469.943515 0.052422 BFGS: 102 15:07:09 -469.944530 0.061605 BFGS: 103 15:07:10 -469.945475 0.058542 BFGS: 104 15:07:10 -469.946539 0.047306 BFGS: 105 15:07:10 -469.947651 0.039956 BFGS: 106 15:07:11 -469.948622 0.044613 BFGS: 107 15:07:11 -469.949551 0.048841 BFGS: 108 15:07:12 -469.950845 0.048904 BFGS: 109 15:07:12 -469.952814 0.051073 BFGS: 110 15:07:13 -469.954866 0.055118 BFGS: 111 15:07:13 -469.956859 0.046477 BFGS: 112 15:07:14 -469.958403 0.031763 BFGS: 113 15:07:14 -469.959000 0.030533 BFGS: 114 15:07:15 -469.959500 0.024512 BFGS: 115 15:07:15 -469.959943 0.020375 BFGS: 116 15:07:15 -469.960336 0.015258 BFGS: 117 15:07:15 -469.960647 0.016898 BFGS: 118 15:07:16 -469.960869 0.019474 BFGS: 119 15:07:16 -469.961002 0.017383 BFGS: 120 15:07:17 -469.961059 0.012305 BFGS: 121 15:07:17 -469.961077 0.009497 BFGS: 122 15:07:18 -469.961084 0.010545 BFGS: 123 15:07:18 -469.961089 0.010674 BFGS: 124 15:07:18 -469.961093 0.012077 BFGS: 125 15:07:19 -469.961101 0.018949 BFGS: 126 15:07:19 -469.961135 0.024877 BFGS: 127 15:07:20 -469.961234 0.023747 BFGS: 128 15:07:20 -469.961431 0.022777 BFGS: 129 15:07:20 -469.961751 0.023022 BFGS: 130 15:07:21 -469.962141 0.016161 BFGS: 131 15:07:21 -469.962398 0.014191 BFGS: 132 15:07:22 -469.962457 0.006005 BFGS: 133 15:07:22 -469.962447 0.003104 BFGS: 134 15:07:22 -469.962441 0.003163 BFGS: 135 15:07:23 -469.962434 0.003195 BFGS: 136 15:07:23 -469.962428 0.003820 BFGS: 137 15:07:24 -469.962417 0.005013 BFGS: 138 15:07:24 -469.962402 0.006853 BFGS: 139 15:07:25 -469.962380 0.009694 BFGS: 140 15:07:25 -469.962356 0.013348 BFGS: 141 15:07:25 -469.962347 0.016229 BFGS: 142 15:07:26 -469.962385 0.014623 BFGS: 143 15:07:26 -469.962459 0.008159 BFGS: 144 15:07:26 -469.962504 0.003595 BFGS: 145 15:07:27 -469.962514 0.003144 BFGS: 146 15:07:27 -469.962515 0.003151 BFGS: 147 15:07:27 -469.962516 0.003162 BFGS: 148 15:07:28 -469.962516 0.003169 BFGS: 149 15:07:28 -469.962517 0.003208 BFGS: 150 15:07:29 -469.962518 0.003257 BFGS: 151 15:07:29 -469.962519 0.004419 BFGS: 152 15:07:29 -469.962522 0.006800 BFGS: 153 15:07:30 -469.962527 0.010617 BFGS: 154 15:07:30 -469.962537 0.016205 BFGS: 155 15:07:30 -469.962557 0.023175 BFGS: 156 15:07:31 -469.962589 0.028000 BFGS: 157 15:07:32 -469.962624 0.023596 BFGS: 158 15:07:32 -469.962642 0.010513 BFGS: 159 15:07:33 -469.962644 0.001738 BFGS: 160 15:07:33 -469.962644 0.000042 BFGS: 161 15:07:33 -469.962644 0.000009 BFGS: 162 15:07:33 -469.962644 0.000001 BFGS: 163 15:07:33 -469.962644 0.000001 BFGS: 164 15:07:33 -469.962644 0.000000 BFGS: 165 15:07:33 -469.962644 0.000000 BFGS: 166 15:07:34 -469.962644 0.000000 BFGS: 167 15:07:34 -469.962644 0.000000 BFGS: 168 15:07:34 -469.962644 0.000000 BFGS: 169 15:07:35 -469.962644 0.000000 BFGS: 170 15:07:35 -469.962644 0.000000 BFGS: 171 15:07:35 -469.962644 0.000000 BFGS: 172 15:07:36 -469.962644 0.000000 BFGS: 173 15:07:36 -469.962644 0.000000 BFGS: 174 15:07:37 -469.962644 0.000000 BFGS: 175 15:07:37 -469.962644 0.000000 BFGS: 176 15:07:37 -469.962644 0.000000 BFGS: 177 15:07:37 -469.962644 0.000000 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