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 16:00:40 -349.048996 5.573896 BFGS: 1 16:00:40 -349.999132 3.191298 BFGS: 2 16:00:41 -350.120169 5.866229 BFGS: 3 16:00:41 -350.485307 4.989764 BFGS: 4 16:00:42 -350.758626 1.104196 BFGS: 5 16:00:43 -350.880284 0.803673 BFGS: 6 16:00:43 -350.972022 0.411613 BFGS: 7 16:00:44 -350.988331 0.329569 BFGS: 8 16:00:44 -351.012028 0.293855 BFGS: 9 16:00:44 -351.035126 0.370041 BFGS: 10 16:00:44 -351.051612 0.371141 BFGS: 11 16:00:45 -351.077884 0.186159 BFGS: 12 16:00:45 -351.088136 0.194914 BFGS: 13 16:00:45 -351.108802 0.330609 BFGS: 14 16:00:45 -351.128057 0.383491 BFGS: 15 16:00:45 -351.149223 0.249958 BFGS: 16 16:00:45 -351.167312 0.163311 BFGS: 17 16:00:46 -351.177631 0.153522 BFGS: 18 16:00:46 -351.196054 0.227974 BFGS: 19 16:00:46 -351.214879 0.296632 BFGS: 20 16:00:47 -351.235455 0.293838 BFGS: 21 16:00:47 -351.261739 0.327500 BFGS: 22 16:00:47 -351.288071 0.391498 BFGS: 23 16:00:47 -351.310793 0.425426 BFGS: 24 16:00:48 -351.330332 0.435920 BFGS: 25 16:00:49 -351.354374 0.337972 BFGS: 26 16:00:49 -351.376000 0.343994 BFGS: 27 16:00:51 -351.399006 0.334338 BFGS: 28 16:00:52 -351.423199 0.310053 BFGS: 29 16:00:53 -351.448347 0.317333 BFGS: 30 16:00:53 -351.474227 0.321931 BFGS: 31 16:00:53 -351.500946 0.320303 BFGS: 32 16:00:54 -351.527947 0.305774 BFGS: 33 16:00:55 -351.555583 0.289702 BFGS: 34 16:00:56 -351.582400 0.251226 BFGS: 35 16:00:57 -351.610043 0.229358 BFGS: 36 16:00:58 -351.633617 0.230903 BFGS: 37 16:00:59 -351.661546 0.289598 BFGS: 38 16:01:00 -351.676742 0.331098 BFGS: 39 16:01:01 -351.704940 0.356868 BFGS: 40 16:01:02 -351.732031 0.549977 BFGS: 41 16:01:02 -351.750361 0.856818 BFGS: 42 16:01:03 -351.795374 0.301312 BFGS: 43 16:01:04 -351.837143 0.318871 BFGS: 44 16:01:05 -351.879622 0.361735 BFGS: 45 16:01:06 -351.910977 0.390524 BFGS: 46 16:01:06 -351.937170 0.380191 BFGS: 47 16:01:07 -351.963476 0.338789 BFGS: 48 16:01:08 -351.987051 0.293594 BFGS: 49 16:01:08 -352.009138 0.245843 BFGS: 50 16:01:08 -352.028996 0.216539 BFGS: 51 16:01:08 -352.047715 0.197446 BFGS: 52 16:01:09 -352.066120 0.186539 BFGS: 53 16:01:09 -352.086372 0.182735 BFGS: 54 16:01:09 -352.103659 0.186630 BFGS: 55 16:01:09 -352.121811 0.224541 BFGS: 56 16:01:10 -352.137498 0.189403 BFGS: 57 16:01:11 -352.155344 0.516766 BFGS: 58 16:01:12 -352.166949 0.319828 BFGS: 59 16:01:13 -352.176555 0.384666 BFGS: 60 16:01:14 -352.187291 0.180446 BFGS: 61 16:01:15 -352.194595 0.161814 BFGS: 62 16:01:17 -352.206610 0.213626 BFGS: 63 16:01:17 -352.212957 0.168800 BFGS: 64 16:01:18 -352.217574 0.109560 BFGS: 65 16:01:19 -352.223879 0.123307 BFGS: 66 16:01:20 -352.233202 0.280033 BFGS: 67 16:01:21 -352.241730 0.267282 BFGS: 68 16:01:22 -352.248377 0.196288 BFGS: 69 16:01:23 -352.257499 0.135206 BFGS: 70 16:01:24 -352.264969 0.200016 BFGS: 71 16:01:25 -352.273854 0.253231 BFGS: 72 16:01:27 -352.289994 0.355417 BFGS: 73 16:01:28 -352.305432 0.207242 BFGS: 74 16:01:29 -352.312386 0.148159 BFGS: 75 16:01:30 -352.316646 0.115719 BFGS: 76 16:01:31 -352.323840 0.094168 BFGS: 77 16:01:32 -352.329009 0.099939 BFGS: 78 16:01:33 -352.334364 0.116495 BFGS: 79 16:01:34 -352.336970 0.175732 BFGS: 80 16:01:36 -352.338883 0.096269 BFGS: 81 16:01:38 -352.341279 0.099162 BFGS: 82 16:01:39 -352.344829 0.085997 BFGS: 83 16:01:40 -352.347523 0.115398 BFGS: 84 16:01:41 -352.350130 0.099135 BFGS: 85 16:01:42 -352.352146 0.076231 BFGS: 86 16:01:42 -352.354138 0.070046 BFGS: 87 16:01:44 -352.355836 0.068918 BFGS: 88 16:01:44 -352.357761 0.064528 BFGS: 89 16:01:45 -352.360017 0.061420 BFGS: 90 16:01:46 -352.362400 0.058732 BFGS: 91 16:01:47 -352.364332 0.073862 BFGS: 92 16:01:47 -352.365757 0.059071 BFGS: 93 16:01:48 -352.366780 0.061440 BFGS: 94 16:01:49 -352.367786 0.063406 BFGS: 95 16:01:50 -352.368588 0.068032 BFGS: 96 16:01:51 -352.369461 0.093533 BFGS: 97 16:01:51 -352.370186 0.061084 BFGS: 98 16:01:52 -352.371342 0.059422 BFGS: 99 16:01:52 -352.372873 0.102662 BFGS: 100 16:01:53 -352.375060 0.140696 BFGS: 101 16:01:53 -352.377064 0.129234 BFGS: 102 16:01:54 -352.378516 0.067312 BFGS: 103 16:01:55 -352.379448 0.050476 BFGS: 104 16:01:55 -352.380423 0.086993 BFGS: 105 16:01:56 -352.381830 0.128091 BFGS: 106 16:01:56 -352.383685 0.104978 BFGS: 107 16:01:57 -352.385230 0.044281 BFGS: 108 16:01:59 -352.386540 0.046218 BFGS: 109 16:02:00 -352.387278 0.078206 BFGS: 110 16:02:01 -352.388176 0.079320 BFGS: 111 16:02:02 -352.389054 0.053766 BFGS: 112 16:02:03 -352.390069 0.054833 BFGS: 113 16:02:04 -352.391021 0.082374 BFGS: 114 16:02:05 -352.392188 0.104779 BFGS: 115 16:02:06 -352.394004 0.171388 BFGS: 116 16:02:07 -352.395220 0.091472 BFGS: 117 16:02:07 -352.396104 0.059613 BFGS: 118 16:02:08 -352.397517 0.081815 BFGS: 119 16:02:09 -352.398148 0.062707 BFGS: 120 16:02:10 -352.398504 0.035819 BFGS: 121 16:02:11 -352.398748 0.038019 BFGS: 122 16:02:13 -352.398923 0.044362 BFGS: 123 16:02:14 -352.399089 0.038485 BFGS: 124 16:02:15 -352.399191 0.018828 BFGS: 125 16:02:17 -352.399260 0.014459 BFGS: 126 16:02:18 -352.399263 0.014325 BFGS: 127 16:02:20 -352.399264 0.015278 BFGS: 128 16:02:20 -352.399239 0.013196 BFGS: 129 16:02:21 -352.399236 0.010527 BFGS: 130 16:02:22 -352.399251 0.010885 BFGS: 131 16:02:22 -352.399308 0.010874 BFGS: 132 16:02:23 -352.399362 0.010887 BFGS: 133 16:02:24 -352.399427 0.010571 BFGS: 134 16:02:25 -352.399513 0.010491 BFGS: 135 16:02:26 -352.399607 0.015077 BFGS: 136 16:02:27 -352.399647 0.012803 BFGS: 137 16:02:28 -352.399623 0.011522 BFGS: 138 16:02:30 -352.399594 0.011824 BFGS: 139 16:02:32 -352.399576 0.011867 BFGS: 140 16:02:33 -352.399555 0.012122 BFGS: 141 16:02:34 -352.399547 0.012764 BFGS: 142 16:02:35 -352.399564 0.013711 BFGS: 143 16:02:36 -352.399606 0.014372 BFGS: 144 16:02:37 -352.399645 0.014539 BFGS: 145 16:02:38 -352.399677 0.014492 BFGS: 146 16:02:40 -352.399696 0.014806 BFGS: 147 16:02:41 -352.399684 0.015362 BFGS: 148 16:02:42 -352.399653 0.015642 BFGS: 149 16:02:42 -352.399635 0.015761 BFGS: 150 16:02:43 -352.399624 0.015988 BFGS: 151 16:02:44 -352.399615 0.016348 BFGS: 152 16:02:46 -352.399608 0.016882 BFGS: 153 16:02:47 -352.399606 0.017702 BFGS: 154 16:02:49 -352.399625 0.018451 BFGS: 155 16:02:49 -352.399692 0.021101 BFGS: 156 16:02:51 -352.399805 0.016591 BFGS: 157 16:02:52 -352.399894 0.008268 BFGS: 158 16:02:53 -352.399919 0.006807 BFGS: 159 16:02:54 -352.399919 0.006868 BFGS: 160 16:02:55 -352.399917 0.006994 BFGS: 161 16:02:55 -352.399912 0.007222 BFGS: 162 16:02:56 -352.399908 0.007346 BFGS: 163 16:02:57 -352.399906 0.007372 BFGS: 164 16:02:58 -352.399906 0.007358 BFGS: 165 16:02:59 -352.399906 0.007348 BFGS: 166 16:03:00 -352.399906 0.007346 BFGS: 167 16:03:01 -352.399907 0.007348 BFGS: 168 16:03:02 -352.399907 0.007351 BFGS: 169 16:03:03 -352.399907 0.007362 BFGS: 170 16:03:03 -352.399908 0.007377 BFGS: 171 16:03:04 -352.399910 0.007401 BFGS: 172 16:03:04 -352.399912 0.007435 BFGS: 173 16:03:05 -352.399916 0.007587 BFGS: 174 16:03:06 -352.399924 0.010243 BFGS: 175 16:03:07 -352.399938 0.014317 BFGS: 176 16:03:08 -352.399967 0.019834 BFGS: 177 16:03:09 -352.400016 0.025132 BFGS: 178 16:03:09 -352.400078 0.024958 BFGS: 179 16:03:11 -352.400117 0.015038 BFGS: 180 16:03:11 -352.400117 0.003864 BFGS: 181 16:03:12 -352.400109 0.000193 BFGS: 182 16:03:14 -352.400108 0.000054 BFGS: 183 16:03:15 -352.400108 0.000009 BFGS: 184 16:03:16 -352.400108 0.000002 BFGS: 185 16:03:17 -352.400108 0.000000 BFGS: 186 16:03:18 -352.400108 0.000000 BFGS: 187 16:03:19 -352.400108 0.000000 BFGS: 188 16:03:20 -352.400108 0.000000 Minimization converged after 188 steps. Maximum force component: 7.761328881608641e-09 eV/Angstrom Maximum stress component: 5.7197272187385227e-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] [6.15270291e-17 1.88096807e-34 5.00000000e-01] [3.07646644e-17 2.74816813e-01 2.50000000e-01] [1.10748956e-15 7.25183187e-01 7.50000000e-01] [5.95503068e-02 2.74415548e-01 9.59188624e-01] [9.40449693e-01 2.74415548e-01 5.40811376e-01] [9.40449693e-01 7.25584452e-01 4.08113756e-02] [5.95503068e-02 7.25584452e-01 4.59188624e-01] [7.41503981e-01 2.20432186e-01 9.90643580e-01] [2.58496019e-01 2.20432186e-01 5.09356420e-01] [2.58496019e-01 7.79567814e-01 9.35642046e-03] [7.41503981e-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] [1.91617024e-02 1.78359650e-01 4.80725431e-01] [1.91617024e-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([[7.2177905633668695, 7.243867276157558e-20, -0.006314878085901792], [-3.02001261325576e-20, 8.671183447258038, -2.0791969094909982e-19], [-7.604219884064289, -1.2976968115825273e-19, 15.088413437516454]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.42585771e-31 -2.13214257e-10 5.11250196e-30] [-7.42585771e-31 2.13214257e-10 -5.11250196e-30] [ 1.43202335e-09 1.03142774e-09 -4.34897670e-09] [-1.43202335e-09 1.03142774e-09 4.34897670e-09] [-1.43202335e-09 -1.03142774e-09 4.34897670e-09] [ 1.43202335e-09 -1.03142774e-09 -4.34897670e-09] [-3.60494504e-09 -3.58520498e-10 -1.50760296e-10] [ 3.60494504e-09 -3.58520498e-10 1.50760296e-10] [ 3.60494504e-09 3.58520498e-10 1.50760296e-10] [-3.60494504e-09 3.58520498e-10 -1.50760296e-10] [-6.74426128e-10 2.61223835e-09 4.21817574e-09] [ 6.74426128e-10 2.61223835e-09 -4.21817574e-09] [ 6.74426128e-10 -2.61223835e-09 -4.21817574e-09] [-6.74426128e-10 -2.61223835e-09 4.21817574e-09] [ 1.76088867e-09 1.45897847e-09 1.70088245e-09] [-1.76088867e-09 1.45897847e-09 -1.70088245e-09] [-1.76088867e-09 -1.45897847e-09 -1.70088245e-09] [ 1.76088867e-09 -1.45897847e-09 1.70088245e-09] [-3.84752002e-10 -1.11748832e-09 -1.37365045e-09] [ 3.84752002e-10 -1.11748832e-09 1.37365045e-09] [ 3.84752002e-10 1.11748832e-09 1.37365045e-09] [-3.84752002e-10 1.11748832e-09 -1.37365045e-09] [ 2.16479676e-09 -7.58154719e-10 -4.84658163e-10] [-2.16479676e-09 -7.58154719e-10 4.84658163e-10] [-2.16479676e-09 7.58154719e-10 4.84658163e-10] [ 2.16479676e-09 7.58154719e-10 -4.84658163e-10] [ 2.61819438e-09 -2.07486316e-11 3.24880214e-09] [-2.61819438e-09 -2.07486316e-11 -3.24880214e-09] [-2.61819438e-09 2.07486316e-11 -3.24880214e-09] [ 2.61819438e-09 2.07486316e-11 3.24880214e-09] [-2.53111832e-09 2.10777732e-09 7.14165744e-10] [ 2.53111832e-09 2.10777732e-09 -7.14165744e-10] [ 2.53111832e-09 -2.10777732e-09 -7.14165744e-10] [-2.53111832e-09 -2.10777732e-09 7.14165744e-10] [ 2.70312712e-29 -7.76132888e-09 1.86102983e-28] [-2.70312712e-29 7.76132888e-09 -1.86102983e-28] [-3.43577046e-09 -4.00997926e-09 4.87454943e-09] [ 3.43577046e-09 -4.00997926e-09 -4.87454943e-09] [ 3.43577046e-09 4.00997926e-09 -4.87454943e-09] [-3.43577046e-09 4.00997926e-09 4.87454943e-09] [-5.65697633e-09 -5.72306249e-09 1.88203649e-09] [ 5.65697633e-09 -5.72306249e-09 -1.88203649e-09] [ 5.65697633e-09 5.72306249e-09 -1.88203649e-09] [-5.65697633e-09 5.72306249e-09 1.88203649e-09] [-4.13679876e-09 1.68164212e-09 3.33009791e-09] [ 4.13679876e-09 1.68164212e-09 -3.33009791e-09] [ 4.13679876e-09 -1.68164212e-09 -3.33009791e-09] [-4.13679876e-09 -1.68164212e-09 3.33009791e-09] [ 2.90008593e-09 6.97210799e-10 -3.49247368e-09] [-2.90008593e-09 6.97210799e-10 3.49247368e-09] [-2.90008593e-09 -6.97210799e-10 3.49247368e-09] [ 2.90008593e-09 -6.97210799e-10 -3.49247368e-09]] stress = [-3.34712780e-11 3.60463335e-12 -2.83325219e-11 2.56544742e-31 5.71972722e-11 -2.52322932e-31] energy per atom = -6.429921298159642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0