element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] 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', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 15:58:52 -312.586519 6.498418 BFGS: 1 15:58:52 -312.137784 6.616867 BFGS: 2 15:58:53 -312.921240 3.042641 BFGS: 3 15:58:54 -313.444048 1.542916 BFGS: 4 15:58:54 -313.551610 1.262719 BFGS: 5 15:58:55 -313.636800 0.530705 BFGS: 6 15:58:56 -313.700354 0.297470 BFGS: 7 15:58:57 -313.731846 0.298552 BFGS: 8 15:58:58 -313.745378 0.172334 BFGS: 9 15:58:59 -313.770282 0.261903 BFGS: 10 15:59:00 -313.792890 0.325881 BFGS: 11 15:59:01 -313.818993 0.328183 BFGS: 12 15:59:02 -313.832964 0.219250 BFGS: 13 15:59:03 -313.845508 0.181788 BFGS: 14 15:59:05 -313.856424 0.202570 BFGS: 15 15:59:06 -313.870740 0.214307 BFGS: 16 15:59:07 -313.884136 0.140809 BFGS: 17 15:59:08 -313.893585 0.163436 BFGS: 18 15:59:08 -313.898093 0.137678 BFGS: 19 15:59:09 -313.904449 0.142543 BFGS: 20 15:59:11 -313.909325 0.151864 BFGS: 21 15:59:12 -313.920278 0.174452 BFGS: 22 15:59:13 -313.933516 0.340132 BFGS: 23 15:59:13 -313.946654 0.247316 BFGS: 24 15:59:14 -313.960121 0.256241 BFGS: 25 15:59:14 -313.973529 0.210056 BFGS: 26 15:59:15 -313.986966 0.224807 BFGS: 27 15:59:16 -314.000433 0.234805 BFGS: 28 15:59:17 -314.013875 0.239390 BFGS: 29 15:59:18 -314.026503 0.236689 BFGS: 30 15:59:18 -314.040036 0.222698 BFGS: 31 15:59:19 -314.052942 0.207033 BFGS: 32 15:59:20 -314.065096 0.185799 BFGS: 33 15:59:21 -314.076615 0.195295 BFGS: 34 15:59:22 -314.088465 0.157681 BFGS: 35 15:59:23 -314.098231 0.149272 BFGS: 36 15:59:24 -314.107303 0.119629 BFGS: 37 15:59:25 -314.113915 0.091470 BFGS: 38 15:59:26 -314.118602 0.087050 BFGS: 39 15:59:27 -314.121855 0.111199 BFGS: 40 15:59:28 -314.125507 0.076691 BFGS: 41 15:59:29 -314.128822 0.071324 BFGS: 42 15:59:30 -314.132062 0.086320 BFGS: 43 15:59:31 -314.135485 0.110123 BFGS: 44 15:59:31 -314.139430 0.094755 BFGS: 45 15:59:32 -314.143718 0.111432 BFGS: 46 15:59:33 -314.148786 0.113296 BFGS: 47 15:59:34 -314.152870 0.090971 BFGS: 48 15:59:36 -314.155682 0.069758 BFGS: 49 15:59:37 -314.157495 0.060955 BFGS: 50 15:59:37 -314.158896 0.065044 BFGS: 51 15:59:38 -314.160279 0.069447 BFGS: 52 15:59:40 -314.161694 0.071996 BFGS: 53 15:59:40 -314.162626 0.067938 BFGS: 54 15:59:41 -314.163155 0.062174 BFGS: 55 15:59:42 -314.163478 0.056488 BFGS: 56 15:59:43 -314.163909 0.050273 BFGS: 57 15:59:44 -314.164582 0.045405 BFGS: 58 15:59:45 -314.165517 0.044519 BFGS: 59 15:59:46 -314.166492 0.045569 BFGS: 60 15:59:47 -314.167537 0.049881 BFGS: 61 15:59:48 -314.168855 0.066178 BFGS: 62 15:59:49 -314.170551 0.072815 BFGS: 63 15:59:51 -314.171199 0.054943 BFGS: 64 15:59:53 -314.172275 0.086914 BFGS: 65 15:59:54 -314.172764 0.047104 BFGS: 66 15:59:55 -314.173618 0.107921 BFGS: 67 15:59:56 -314.174963 0.062598 BFGS: 68 15:59:57 -314.176994 0.041993 BFGS: 69 15:59:58 -314.178513 0.135355 BFGS: 70 15:59:59 -314.179951 0.209375 BFGS: 71 16:00:00 -314.181428 0.259377 BFGS: 72 16:00:00 -314.182990 0.285667 BFGS: 73 16:00:01 -314.184692 0.287629 BFGS: 74 16:00:02 -314.186623 0.262299 BFGS: 75 16:00:03 -314.188901 0.200697 BFGS: 76 16:00:04 -314.191427 0.076807 BFGS: 77 16:00:05 -314.192657 0.052655 BFGS: 78 16:00:06 -314.193790 0.112450 BFGS: 79 16:00:07 -314.194147 0.117035 BFGS: 80 16:00:08 -314.196137 0.086466 BFGS: 81 16:00:09 -314.198403 0.057944 BFGS: 82 16:00:10 -314.201376 0.041199 BFGS: 83 16:00:11 -314.203047 0.040458 BFGS: 84 16:00:13 -314.203772 0.042481 BFGS: 85 16:00:13 -314.204264 0.039922 BFGS: 86 16:00:14 -314.204820 0.037956 BFGS: 87 16:00:16 -314.205280 0.044816 BFGS: 88 16:00:17 -314.205572 0.038375 BFGS: 89 16:00:18 -314.205801 0.029960 BFGS: 90 16:00:20 -314.206094 0.020817 BFGS: 91 16:00:21 -314.206421 0.019464 BFGS: 92 16:00:22 -314.206602 0.013841 BFGS: 93 16:00:23 -314.206635 0.014173 BFGS: 94 16:00:24 -314.206635 0.014397 BFGS: 95 16:00:25 -314.206643 0.014648 BFGS: 96 16:00:26 -314.206681 0.017758 BFGS: 97 16:00:28 -314.206779 0.020112 BFGS: 98 16:00:29 -314.206933 0.015411 BFGS: 99 16:00:30 -314.207097 0.012551 BFGS: 100 16:00:31 -314.207235 0.010812 BFGS: 101 16:00:32 -314.207379 0.014929 BFGS: 102 16:00:33 -314.207564 0.017907 BFGS: 103 16:00:34 -314.207707 0.012917 BFGS: 104 16:00:35 -314.207748 0.011370 BFGS: 105 16:00:36 -314.207730 0.010500 BFGS: 106 16:00:37 -314.207707 0.009629 BFGS: 107 16:00:39 -314.207679 0.008440 BFGS: 108 16:00:39 -314.207660 0.008444 BFGS: 109 16:00:40 -314.207658 0.008077 BFGS: 110 16:00:41 -314.207671 0.006421 BFGS: 111 16:00:42 -314.207684 0.006330 BFGS: 112 16:00:43 -314.207697 0.006598 BFGS: 113 16:00:44 -314.207703 0.007084 BFGS: 114 16:00:45 -314.207704 0.008943 BFGS: 115 16:00:47 -314.207700 0.009990 BFGS: 116 16:00:48 -314.207700 0.010069 BFGS: 117 16:00:49 -314.207708 0.010465 BFGS: 118 16:00:50 -314.207726 0.011203 BFGS: 119 16:00:51 -314.207743 0.012991 BFGS: 120 16:00:53 -314.207757 0.011143 BFGS: 121 16:00:54 -314.207766 0.009472 BFGS: 122 16:00:55 -314.207780 0.007809 BFGS: 123 16:00:56 -314.207808 0.006905 BFGS: 124 16:00:57 -314.207855 0.005647 BFGS: 125 16:00:57 -314.207911 0.004912 BFGS: 126 16:00:58 -314.207973 0.004327 BFGS: 127 16:00:59 -314.208022 0.004487 BFGS: 128 16:01:00 -314.208051 0.004555 BFGS: 129 16:01:01 -314.208066 0.002949 BFGS: 130 16:01:02 -314.208062 0.002691 BFGS: 131 16:01:02 -314.208049 0.002667 BFGS: 132 16:01:03 -314.208032 0.002665 BFGS: 133 16:01:04 -314.208145 0.035131 BFGS: 134 16:01:04 -314.214813 0.169194 BFGS: 135 16:01:05 -314.210319 2.011889 BFGS: 136 16:01:06 -314.216799 0.229771 BFGS: 137 16:01:07 -314.219545 0.283374 BFGS: 138 16:01:08 -314.195971 3.071172 BFGS: 139 16:01:09 -314.222155 0.322207 BFGS: 140 16:01:09 -314.225077 0.353713 BFGS: 141 16:01:10 -313.858061 12.333695 BFGS: 142 16:01:11 -314.226635 0.363385 BFGS: 143 16:01:11 -314.228179 0.364254 BFGS: 144 16:01:12 -313.288650 12.424647 BFGS: 145 16:01:12 -314.230086 0.989796 BFGS: 146 16:01:13 -314.235653 0.420965 BFGS: 147 16:01:14 -314.237052 0.206820 BFGS: 148 16:01:14 -314.237545 0.077098 BFGS: 149 16:01:15 -314.237697 0.032258 BFGS: 150 16:01:15 -314.237778 0.063766 BFGS: 151 16:01:16 -314.237834 0.081842 BFGS: 152 16:01:16 -314.237953 0.057312 BFGS: 153 16:01:17 -314.238118 0.015828 BFGS: 154 16:01:18 -314.238259 0.008818 BFGS: 155 16:01:18 -314.238369 0.013746 BFGS: 156 16:01:19 -314.238458 0.012757 BFGS: 157 16:01:19 -314.238556 0.012875 BFGS: 158 16:01:20 -314.238621 0.014570 BFGS: 159 16:01:21 -314.238617 0.010056 BFGS: 160 16:01:22 -314.238589 0.007039 BFGS: 161 16:01:23 -314.238577 0.006589 BFGS: 162 16:01:24 -314.238571 0.010276 BFGS: 163 16:01:25 -314.238574 0.016907 BFGS: 164 16:01:25 -314.238599 0.026615 BFGS: 165 16:01:25 -314.238659 0.032291 BFGS: 166 16:01:25 -314.238734 0.024731 BFGS: 167 16:01:25 -314.238778 0.009215 BFGS: 168 16:01:25 -314.238788 0.001137 BFGS: 169 16:01:25 -314.238787 0.000281 BFGS: 170 16:01:25 -314.238785 0.000128 BFGS: 171 16:01:25 -314.238784 0.000031 BFGS: 172 16:01:25 -314.238784 0.000006 BFGS: 173 16:01:26 -314.238784 0.000002 BFGS: 174 16:01:26 -314.238784 0.000000 BFGS: 175 16:01:26 -314.238784 0.000000 BFGS: 176 16:01:26 -314.238784 0.000000 BFGS: 177 16:01:26 -314.238784 0.000000 BFGS: 178 16:01:26 -314.238784 0.000001 BFGS: 179 16:01:26 -314.238784 0.000001 BFGS: 180 16:01:26 -314.238784 0.000000 BFGS: 181 16:01:27 -314.238784 0.000000 BFGS: 182 16:01:28 -314.238784 0.000000 BFGS: 183 16:01:29 -314.238784 0.000000 BFGS: 184 16:01:30 -314.238784 0.000000 BFGS: 185 16:01:31 -314.238784 0.000000 BFGS: 186 16:01:31 -314.238784 0.000000 BFGS: 187 16:01:32 -314.238784 0.000000 BFGS: 188 16:01:33 -314.238784 0.000000 BFGS: 189 16:01:33 -314.238784 0.000000 BFGS: 190 16:01:34 -314.238784 0.000000 BFGS: 191 16:01:35 -314.238784 0.000000 BFGS: 192 16:01:36 -314.238784 0.000000 BFGS: 193 16:01:37 -314.238784 0.000000 Minimization converged after 193 steps. Maximum force component: 6.552560939972454e-09 eV/Angstrom Maximum stress component: 2.1133870435254052e-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', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 4.04282459e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.83605278e-01 7.81879702e-01 8.12122722e-01] [7.16394722e-01 2.81879702e-01 6.87877278e-01] [7.16394722e-01 2.18120298e-01 1.87877278e-01] [2.83605278e-01 7.18120298e-01 3.12122722e-01] [1.90694977e-01 8.91724132e-01 5.38845107e-01] [8.09305023e-01 3.91724132e-01 9.61154893e-01] [8.09305023e-01 1.08275868e-01 4.61154893e-01] [1.90694977e-01 6.08275868e-01 3.88451073e-02] [7.53924704e-01 6.76493546e-01 5.08006976e-01] [2.46075296e-01 1.76493546e-01 9.91993024e-01] [2.46075296e-01 3.23506454e-01 4.91993024e-01] [7.53924704e-01 8.23506454e-01 8.00697621e-03] [1.41521348e-02 2.70975458e-01 1.67916276e-01] [9.85847865e-01 7.70975458e-01 3.32083724e-01] [9.85847865e-01 7.29024542e-01 8.32083724e-01] [1.41521348e-02 2.29024542e-01 6.67916276e-01] [4.89540857e-01 8.05039111e-01 5.99143856e-01] [5.10459143e-01 3.05039111e-01 9.00856144e-01] [5.10459143e-01 1.94960889e-01 4.00856144e-01] [4.89540857e-01 6.94960889e-01 9.91438561e-02] [3.72488111e-01 6.66277597e-02 7.34250247e-01] [6.27511889e-01 5.66627760e-01 7.65749753e-01] [6.27511889e-01 9.33372240e-01 2.65749753e-01] [3.72488111e-01 4.33372240e-01 2.34250247e-01] [8.20518100e-01 5.09177611e-01 2.52018432e-01] [1.79481900e-01 9.17761116e-03 2.47981568e-01] [1.79481900e-01 4.90822389e-01 7.47981568e-01] [8.20518100e-01 9.90822389e-01 7.52018432e-01] [8.44058569e-01 3.50488080e-01 1.42297480e-01] [1.55941431e-01 8.50488080e-01 3.57702520e-01] [1.55941431e-01 6.49511920e-01 8.57702520e-01] [8.44058569e-01 1.49511920e-01 6.42297480e-01] [3.32823107e-01 8.86482829e-01 6.64445281e-01] [6.67176893e-01 3.86482829e-01 8.35554719e-01] [6.67176893e-01 1.13517171e-01 3.35554719e-01] [3.32823107e-01 6.13517171e-01 1.64445281e-01] [4.07807726e-01 1.39587866e-01 9.06297321e-01] [5.92192274e-01 6.39587866e-01 5.93702679e-01] [5.92192274e-01 8.60412134e-01 9.37026785e-02] [4.07807726e-01 3.60412134e-01 4.06297321e-01] [8.90281168e-01 6.15276332e-01 3.95547797e-01] [1.09718832e-01 1.15276332e-01 1.04452203e-01] [1.09718832e-01 3.84723668e-01 6.04452203e-01] [8.90281168e-01 8.84723668e-01 8.95547797e-01]] cellpar = Cell([[8.570471780383752, 7.558000579029421e-19, -0.04544571317518278], [7.128438602537887e-19, 8.139285345983321, 1.3834503361867908e-18], [-0.0812359238291998, 1.4137019630409374e-18, 8.582170769470784]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.72254399e-09 -7.27809777e-10 -1.60510402e-09] [ 3.72254399e-09 -7.27809777e-10 1.60510402e-09] [ 3.72254399e-09 7.27809777e-10 1.60510402e-09] [-3.72254399e-09 7.27809777e-10 -1.60510402e-09] [ 1.03560656e-11 -4.62919774e-10 -2.49133178e-10] [-1.03560656e-11 -4.62919774e-10 2.49133178e-10] [-1.03560656e-11 4.62919774e-10 2.49133178e-10] [ 1.03560656e-11 4.62919774e-10 -2.49133178e-10] [ 7.01659270e-10 -2.84609980e-09 2.20800153e-10] [-7.01659270e-10 -2.84609980e-09 -2.20800153e-10] [-7.01659270e-10 2.84609980e-09 -2.20800153e-10] [ 7.01659270e-10 2.84609980e-09 2.20800153e-10] [-4.50116343e-09 -8.88669493e-10 -2.91780240e-09] [ 4.50116343e-09 -8.88669493e-10 2.91780240e-09] [ 4.50116343e-09 8.88669493e-10 2.91780240e-09] [-4.50116343e-09 8.88669493e-10 -2.91780240e-09] [ 3.17751507e-10 -1.18478626e-09 5.07797752e-10] [-3.17751507e-10 -1.18478626e-09 -5.07797752e-10] [-3.17751507e-10 1.18478626e-09 -5.07797752e-10] [ 3.17751507e-10 1.18478626e-09 5.07797752e-10] [-3.06420335e-10 3.10081186e-10 1.00937484e-10] [ 3.06420335e-10 3.10081186e-10 -1.00937484e-10] [ 3.06420335e-10 -3.10081186e-10 -1.00937484e-10] [-3.06420335e-10 -3.10081186e-10 1.00937484e-10] [ 4.65176022e-09 -2.73528741e-09 1.86109658e-09] [-4.65176022e-09 -2.73528741e-09 -1.86109658e-09] [-4.65176022e-09 2.73528741e-09 -1.86109658e-09] [ 4.65176022e-09 2.73528741e-09 1.86109658e-09] [-1.50096202e-09 1.61784684e-09 5.49968915e-09] [ 1.50096202e-09 1.61784684e-09 -5.49968915e-09] [ 1.50096202e-09 -1.61784684e-09 -5.49968915e-09] [-1.50096202e-09 -1.61784684e-09 5.49968915e-09] [-1.75593165e-10 -3.08167805e-09 1.97210417e-09] [ 1.75593165e-10 -3.08167805e-09 -1.97210417e-09] [ 1.75593165e-10 3.08167805e-09 -1.97210417e-09] [-1.75593165e-10 3.08167805e-09 1.97210417e-09] [-1.45448168e-10 4.36683052e-10 4.79751149e-09] [ 1.45448168e-10 4.36683052e-10 -4.79751149e-09] [ 1.45448168e-10 -4.36683052e-10 -4.79751149e-09] [-1.45448168e-10 -4.36683052e-10 4.79751149e-09] [-6.55256094e-09 3.63952141e-10 -4.71847316e-09] [ 6.55256094e-09 3.63952141e-10 4.71847316e-09] [ 6.55256094e-09 -3.63952141e-10 4.71847316e-09] [-6.55256094e-09 -3.63952141e-10 -4.71847316e-09]] stress = [ 2.11338704e-10 1.97556676e-10 1.94732965e-10 1.68817388e-30 -1.64757024e-11 -2.91901783e-30] energy per atom = -6.450634706732141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.