element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] 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', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 15:03:01 -349.048996 5.573896 BFGS: 1 15:03:02 -349.999132 3.191298 BFGS: 2 15:03:02 -350.120169 5.866229 BFGS: 3 15:03:03 -350.485307 4.989764 BFGS: 4 15:03:03 -350.758626 1.104196 BFGS: 5 15:03:04 -350.880284 0.803673 BFGS: 6 15:03:04 -350.972022 0.411613 BFGS: 7 15:03:04 -350.988331 0.329569 BFGS: 8 15:03:05 -351.012028 0.293856 BFGS: 9 15:03:05 -351.035126 0.370041 BFGS: 10 15:03:06 -351.051612 0.371141 BFGS: 11 15:03:06 -351.077884 0.186159 BFGS: 12 15:03:07 -351.088136 0.194914 BFGS: 13 15:03:07 -351.108802 0.330609 BFGS: 14 15:03:08 -351.128057 0.383491 BFGS: 15 15:03:08 -351.149223 0.249958 BFGS: 16 15:03:09 -351.167312 0.163311 BFGS: 17 15:03:09 -351.177631 0.153522 BFGS: 18 15:03:10 -351.196054 0.227974 BFGS: 19 15:03:10 -351.214879 0.296632 BFGS: 20 15:03:11 -351.235455 0.293838 BFGS: 21 15:03:11 -351.261739 0.327500 BFGS: 22 15:03:11 -351.288071 0.391497 BFGS: 23 15:03:12 -351.310793 0.425426 BFGS: 24 15:03:13 -351.330332 0.435920 BFGS: 25 15:03:13 -351.354374 0.337972 BFGS: 26 15:03:13 -351.376000 0.343988 BFGS: 27 15:03:14 -351.399005 0.334331 BFGS: 28 15:03:14 -351.423198 0.310053 BFGS: 29 15:03:15 -351.448348 0.317326 BFGS: 30 15:03:15 -351.474227 0.321941 BFGS: 31 15:03:16 -351.500945 0.320295 BFGS: 32 15:03:16 -351.527948 0.305787 BFGS: 33 15:03:17 -351.555581 0.289657 BFGS: 34 15:03:17 -351.582405 0.251263 BFGS: 35 15:03:18 -351.610035 0.229254 BFGS: 36 15:03:19 -351.633634 0.230877 BFGS: 37 15:03:19 -351.661543 0.289467 BFGS: 38 15:03:20 -351.676747 0.330984 BFGS: 39 15:03:20 -351.704902 0.357033 BFGS: 40 15:03:21 -351.731840 0.564491 BFGS: 41 15:03:21 -351.750334 0.809981 BFGS: 42 15:03:22 -351.795017 0.298450 BFGS: 43 15:03:22 -351.837880 0.317201 BFGS: 44 15:03:23 -351.879403 0.365701 BFGS: 45 15:03:23 -351.910536 0.394854 BFGS: 46 15:03:24 -351.937042 0.382989 BFGS: 47 15:03:25 -351.963223 0.342568 BFGS: 48 15:03:25 -351.986926 0.296651 BFGS: 49 15:03:26 -352.009079 0.248412 BFGS: 50 15:03:27 -352.029055 0.214837 BFGS: 51 15:03:28 -352.047848 0.194238 BFGS: 52 15:03:28 -352.066375 0.186356 BFGS: 53 15:03:29 -352.086684 0.182643 BFGS: 54 15:03:29 -352.103833 0.186365 BFGS: 55 15:03:30 -352.122095 0.216140 BFGS: 56 15:03:31 -352.137390 0.185638 BFGS: 57 15:03:32 -352.155023 0.538600 BFGS: 58 15:03:32 -352.166910 0.298663 BFGS: 59 15:03:33 -352.176109 0.443422 BFGS: 60 15:03:34 -352.187043 0.178133 BFGS: 61 15:03:34 -352.194226 0.162499 BFGS: 62 15:03:35 -352.206750 0.171161 BFGS: 63 15:03:35 -352.213145 0.125756 BFGS: 64 15:03:36 -352.217195 0.107661 BFGS: 65 15:03:37 -352.224454 0.124034 BFGS: 66 15:03:37 -352.233677 0.198600 BFGS: 67 15:03:38 -352.242473 0.262941 BFGS: 68 15:03:39 -352.248987 0.193517 BFGS: 69 15:03:40 -352.254436 0.101050 BFGS: 70 15:03:40 -352.267570 0.164309 BFGS: 71 15:03:41 -352.277766 0.426042 BFGS: 72 15:03:42 -352.290271 0.487442 BFGS: 73 15:03:42 -352.307870 0.213000 BFGS: 74 15:03:43 -352.311754 0.125273 BFGS: 75 15:03:44 -352.316666 0.159528 BFGS: 76 15:03:44 -352.322568 0.125119 BFGS: 77 15:03:45 -352.332969 0.109146 BFGS: 78 15:03:46 -352.336536 0.118966 BFGS: 79 15:03:46 -352.339130 0.087563 BFGS: 80 15:03:47 -352.340740 0.105179 BFGS: 81 15:03:48 -352.343000 0.098582 BFGS: 82 15:03:49 -352.345365 0.104342 BFGS: 83 15:03:49 -352.348235 0.088553 BFGS: 84 15:03:50 -352.350813 0.076540 BFGS: 85 15:03:51 -352.353190 0.063285 BFGS: 86 15:03:51 -352.355043 0.063368 BFGS: 87 15:03:52 -352.356590 0.062582 BFGS: 88 15:03:53 -352.358291 0.069045 BFGS: 89 15:03:53 -352.360448 0.065562 BFGS: 90 15:03:54 -352.362904 0.089161 BFGS: 91 15:03:55 -352.364865 0.057497 BFGS: 92 15:03:56 -352.366245 0.064119 BFGS: 93 15:03:56 -352.367183 0.066151 BFGS: 94 15:03:57 -352.368063 0.065792 BFGS: 95 15:03:58 -352.368897 0.080816 BFGS: 96 15:03:58 -352.369662 0.059516 BFGS: 97 15:03:59 -352.370545 0.053609 BFGS: 98 15:03:59 -352.371755 0.052418 BFGS: 99 15:04:00 -352.373567 0.086104 BFGS: 100 15:04:01 -352.375689 0.107864 BFGS: 101 15:04:01 -352.377518 0.086731 BFGS: 102 15:04:02 -352.378653 0.061102 BFGS: 103 15:04:03 -352.379651 0.057843 BFGS: 104 15:04:03 -352.380840 0.103361 BFGS: 105 15:04:04 -352.382546 0.131793 BFGS: 106 15:04:04 -352.384395 0.106049 BFGS: 107 15:04:05 -352.385742 0.075480 BFGS: 108 15:04:05 -352.386566 0.054464 BFGS: 109 15:04:06 -352.387600 0.083848 BFGS: 110 15:04:07 -352.388901 0.092246 BFGS: 111 15:04:07 -352.390097 0.062696 BFGS: 112 15:04:08 -352.390573 0.059314 BFGS: 113 15:04:09 -352.391653 0.064214 BFGS: 114 15:04:09 -352.392145 0.122786 BFGS: 115 15:04:10 -352.394761 0.120731 BFGS: 116 15:04:10 -352.396196 0.115807 BFGS: 117 15:04:11 -352.396931 0.077105 BFGS: 118 15:04:11 -352.398041 0.055970 BFGS: 119 15:04:12 -352.398313 0.062256 BFGS: 120 15:04:13 -352.398292 0.064482 BFGS: 121 15:04:13 -352.398526 0.052837 BFGS: 122 15:04:14 -352.398748 0.048662 BFGS: 123 15:04:15 -352.398929 0.041682 BFGS: 124 15:04:15 -352.399101 0.038293 BFGS: 125 15:04:16 -352.399242 0.030939 BFGS: 126 15:04:16 -352.399342 0.018527 BFGS: 127 15:04:17 -352.399348 0.015386 BFGS: 128 15:04:18 -352.399303 0.011721 BFGS: 129 15:04:18 -352.399280 0.010813 BFGS: 130 15:04:19 -352.399292 0.010498 BFGS: 131 15:04:19 -352.399324 0.009902 BFGS: 132 15:04:20 -352.399388 0.010320 BFGS: 133 15:04:21 -352.399471 0.010130 BFGS: 134 15:04:21 -352.399541 0.008921 BFGS: 135 15:04:22 -352.399568 0.008862 BFGS: 136 15:04:23 -352.399568 0.008931 BFGS: 137 15:04:24 -352.399556 0.008650 BFGS: 138 15:04:24 -352.399547 0.008109 BFGS: 139 15:04:25 -352.399559 0.009742 BFGS: 140 15:04:26 -352.399612 0.009067 BFGS: 141 15:04:26 -352.399703 0.009243 BFGS: 142 15:04:27 -352.399816 0.010964 BFGS: 143 15:04:27 -352.399944 0.011609 BFGS: 144 15:04:28 -352.400066 0.013127 BFGS: 145 15:04:29 -352.400126 0.011275 BFGS: 146 15:04:30 -352.400119 0.005872 BFGS: 147 15:04:30 -352.400098 0.005169 BFGS: 148 15:04:31 -352.400079 0.008950 BFGS: 149 15:04:31 -352.400066 0.012198 BFGS: 150 15:04:32 -352.400070 0.010973 BFGS: 151 15:04:33 -352.400088 0.006030 BFGS: 152 15:04:33 -352.400103 0.003553 BFGS: 153 15:04:34 -352.400112 0.002991 BFGS: 154 15:04:34 -352.400115 0.003311 BFGS: 155 15:04:35 -352.400111 0.001960 BFGS: 156 15:04:36 -352.400107 0.000411 BFGS: 157 15:04:36 -352.400106 0.000366 BFGS: 158 15:04:37 -352.400107 0.000363 BFGS: 159 15:04:37 -352.400107 0.000365 BFGS: 160 15:04:38 -352.400108 0.000440 BFGS: 161 15:04:39 -352.400109 0.000713 BFGS: 162 15:04:39 -352.400111 0.001093 BFGS: 163 15:04:40 -352.400112 0.001195 BFGS: 164 15:04:40 -352.400111 0.000889 BFGS: 165 15:04:41 -352.400109 0.000268 BFGS: 166 15:04:41 -352.400108 0.000053 BFGS: 167 15:04:42 -352.400108 0.000008 BFGS: 168 15:04:43 -352.400108 0.000007 BFGS: 169 15:04:44 -352.400108 0.000001 BFGS: 170 15:04:44 -352.400108 0.000000 BFGS: 171 15:04:45 -352.400108 0.000000 BFGS: 172 15:04:46 -352.400108 0.000000 BFGS: 173 15:04:47 -352.400108 0.000000 BFGS: 174 15:04:47 -352.400108 0.000000 BFGS: 175 15:04:48 -352.400108 0.000000 BFGS: 176 15:04:49 -352.400108 0.000000 BFGS: 177 15:04:49 -352.400108 0.000000 BFGS: 178 15:04:50 -352.400108 0.000000 BFGS: 179 15:04:50 -352.400108 0.000000 BFGS: 180 15:04:51 -352.400108 0.000000 BFGS: 181 15:04:52 -352.400108 0.000000 BFGS: 182 15:04:53 -352.400108 0.000000 BFGS: 183 15:04:53 -352.400108 0.000000 BFGS: 184 15:04:54 -352.400108 0.000000 BFGS: 185 15:04:55 -352.400108 0.000000 BFGS: 186 15:04:56 -352.400108 0.000000 Minimization converged after 186 steps. Maximum force component: 7.714888212641352e-09 eV/Angstrom Maximum stress component: 5.840984754116844e-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', 'Si', 'Si', '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] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.74816813e-01 2.50000000e-01] [1.59959732e-15 7.25183187e-01 7.50000000e-01] [5.95503069e-02 2.74415548e-01 9.59188624e-01] [9.40449693e-01 2.74415548e-01 5.40811376e-01] [9.40449693e-01 7.25584452e-01 4.08113755e-02] [5.95503069e-02 7.25584452e-01 4.59188624e-01] [7.41503982e-01 2.20432186e-01 9.90643580e-01] [2.58496018e-01 2.20432186e-01 5.09356420e-01] [2.58496018e-01 7.79567814e-01 9.35642047e-03] [7.41503982e-01 7.79567814e-01 4.90643580e-01] [1.18787444e-01 2.25091519e-01 1.22135587e-01] [8.81212556e-01 2.25091519e-01 3.77864413e-01] [8.81212556e-01 7.74908481e-01 8.77864413e-01] [1.18787444e-01 7.74908481e-01 6.22135587e-01] [6.62745498e-01 5.16197915e-01 9.68430159e-01] [3.37254502e-01 5.16197915e-01 5.31569841e-01] [3.37254502e-01 4.83802085e-01 3.15698406e-02] [6.62745498e-01 4.83802085e-01 4.68430159e-01] [6.47161973e-01 6.85858116e-01 9.29858547e-02] [3.52838027e-01 6.85858116e-01 4.07014145e-01] [3.52838027e-01 3.14141884e-01 9.07014145e-01] [6.47161973e-01 3.14141884e-01 5.92985855e-01] [9.51728299e-01 4.85763638e-01 1.34011420e-01] [4.82717006e-02 4.85763638e-01 3.65988580e-01] [4.82717006e-02 5.14236362e-01 8.65988580e-01] [9.51728299e-01 5.14236362e-01 6.34011420e-01] [6.73320099e-01 4.16889615e-01 2.44072858e-01] [3.26679901e-01 4.16889615e-01 2.55927142e-01] [3.26679901e-01 5.83110385e-01 7.55927142e-01] [6.73320099e-01 5.83110385e-01 7.44072858e-01] [3.96846133e-01 6.41084019e-01 1.66615785e-01] [6.03153867e-01 6.41084019e-01 3.33384215e-01] [6.03153867e-01 3.58915981e-01 8.33384215e-01] [3.96846133e-01 3.58915981e-01 6.66615785e-01] [5.00000000e-01 5.26347249e-01 2.50000000e-01] [5.00000000e-01 4.73652751e-01 7.50000000e-01] [9.80838298e-01 1.78359650e-01 1.92745692e-02] [1.91617023e-02 1.78359650e-01 4.80725431e-01] [1.91617023e-02 8.21640350e-01 9.80725431e-01] [9.80838298e-01 8.21640350e-01 5.19274569e-01] [7.99959742e-01 6.02910178e-01 6.00152692e-02] [2.00040258e-01 6.02910178e-01 4.39984731e-01] [2.00040258e-01 3.97089822e-01 9.39984731e-01] [7.99959742e-01 3.97089822e-01 5.60015269e-01] [8.97944703e-01 3.48783751e-01 3.09827856e-01] [1.02055297e-01 3.48783751e-01 1.90172144e-01] [1.02055297e-01 6.51216249e-01 6.90172144e-01] [8.97944703e-01 6.51216249e-01 8.09827856e-01] [4.11892780e-01 6.50623741e-01 7.48703328e-02] [5.88107220e-01 6.50623741e-01 4.25129667e-01] [5.88107220e-01 3.49376259e-01 9.25129667e-01] [4.11892780e-01 3.49376259e-01 5.74870333e-01]] cellpar = Cell([[7.217771109168684, 9.06057748874156e-19, -0.017908468726108715], [1.0922835344952312e-18, 8.671183447014593, -1.323409915446698e-18], [-7.579974264404378, -3.6397306156513094e-18, 15.100608275883031]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.81679992e-28 -3.02999828e-09 4.62443194e-28] [ 3.81679992e-28 3.02999828e-09 -4.62443194e-28] [-1.10418840e-09 -1.66173918e-09 4.14691509e-09] [ 1.10418840e-09 -1.66173918e-09 -4.14691509e-09] [ 1.10418840e-09 1.66173918e-09 -4.14691509e-09] [-1.10418840e-09 1.66173918e-09 4.14691509e-09] [ 3.76324967e-09 -1.14311555e-09 1.16567194e-09] [-3.76324967e-09 -1.14311555e-09 -1.16567194e-09] [-3.76324967e-09 1.14311555e-09 -1.16567194e-09] [ 3.76324967e-09 1.14311555e-09 1.16567194e-09] [ 3.26732369e-10 -3.50453857e-09 -4.39477591e-09] [-3.26732369e-10 -3.50453857e-09 4.39477591e-09] [-3.26732369e-10 3.50453857e-09 4.39477591e-09] [ 3.26732369e-10 3.50453857e-09 -4.39477591e-09] [-1.12843979e-09 -1.95980840e-09 1.08914889e-09] [ 1.12843979e-09 -1.95980840e-09 -1.08914889e-09] [ 1.12843979e-09 1.95980840e-09 -1.08914889e-09] [-1.12843979e-09 1.95980840e-09 1.08914889e-09] [-1.86731078e-10 6.48579769e-10 6.34359447e-10] [ 1.86731078e-10 6.48579769e-10 -6.34359447e-10] [ 1.86731078e-10 -6.48579769e-10 -6.34359447e-10] [-1.86731078e-10 -6.48579769e-10 6.34359447e-10] [-2.21742565e-09 1.97817187e-09 -1.07958325e-09] [ 2.21742565e-09 1.97817187e-09 1.07958325e-09] [ 2.21742565e-09 -1.97817187e-09 1.07958325e-09] [-2.21742565e-09 -1.97817187e-09 -1.07958325e-09] [-1.42661609e-09 1.29078606e-11 -9.33942302e-10] [ 1.42661609e-09 1.29078606e-11 9.33942302e-10] [ 1.42661609e-09 -1.29078606e-11 9.33942302e-10] [-1.42661609e-09 -1.29078606e-11 -9.33942302e-10] [ 1.97846470e-09 -1.83992857e-09 2.96551344e-10] [-1.97846470e-09 -1.83992857e-09 -2.96551344e-10] [-1.97846470e-09 1.83992857e-09 -2.96551344e-10] [ 1.97846470e-09 1.83992857e-09 2.96551344e-10] [ 1.25403950e-23 3.01297439e-09 -2.49823207e-23] [-1.25403950e-23 -3.01297439e-09 2.49823207e-23] [ 9.77283559e-10 5.84332493e-09 -7.71488821e-09] [-9.77283559e-10 5.84332493e-09 7.71488821e-09] [-9.77283559e-10 -5.84332493e-09 7.71488821e-09] [ 9.77283559e-10 -5.84332493e-09 -7.71488821e-09] [ 4.83499685e-09 9.40351316e-10 -3.24177413e-09] [-4.83499685e-09 9.40351316e-10 3.24177413e-09] [-4.83499685e-09 -9.40351316e-10 3.24177413e-09] [ 4.83499685e-09 -9.40351316e-10 -3.24177413e-09] [-8.81328449e-10 4.79626343e-09 -6.41270419e-09] [ 8.81328449e-10 4.79626343e-09 6.41270419e-09] [ 8.81328449e-10 -4.79626343e-09 6.41270419e-09] [-8.81328449e-10 -4.79626343e-09 -6.41270419e-09] [-3.02962988e-09 -3.27938270e-09 -2.94832952e-10] [ 3.02962988e-09 -3.27938270e-09 2.94832952e-10] [ 3.02962988e-09 3.27938270e-09 2.94832952e-10] [-3.02962988e-09 3.27938270e-09 -2.94832952e-10]] stress = [ 5.84098475e-11 1.57080511e-11 7.10144343e-12 1.25896422e-30 -9.40333571e-13 -5.46036718e-30] energy per atom = -6.429921298225138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0