element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 15:58:46 -158.456440 1.957725 BFGS: 1 15:58:47 -158.576697 5.146814 BFGS: 2 15:58:47 -158.668310 1.657399 BFGS: 3 15:58:47 -158.730942 0.984252 BFGS: 4 15:58:47 -158.789042 1.610169 BFGS: 5 15:58:48 -158.824466 0.629136 BFGS: 6 15:58:48 -158.899777 0.363324 BFGS: 7 15:58:48 -158.961526 0.324297 BFGS: 8 15:58:48 -159.004997 0.308673 BFGS: 9 15:58:48 -159.051102 0.237845 BFGS: 10 15:58:49 -159.094646 0.225100 BFGS: 11 15:58:49 -159.132172 0.212517 BFGS: 12 15:58:50 -159.149687 0.303443 BFGS: 13 15:58:50 -159.155873 0.316647 BFGS: 14 15:58:51 -159.149539 0.744032 BFGS: 15 15:58:52 -159.159413 0.146704 BFGS: 16 15:58:53 -159.162088 0.105053 BFGS: 17 15:58:54 -159.171037 0.385613 BFGS: 18 15:58:54 -159.177439 0.260540 BFGS: 19 15:58:55 -159.191447 0.202021 BFGS: 20 15:58:56 -159.202526 0.339009 BFGS: 21 15:58:57 -159.212197 0.514770 BFGS: 22 15:58:58 -159.222361 0.509523 BFGS: 23 15:58:59 -159.226578 0.167821 BFGS: 24 15:59:00 -159.230157 0.111117 BFGS: 25 15:59:00 -159.232944 0.079709 BFGS: 26 15:59:01 -159.234330 0.160350 BFGS: 27 15:59:01 -159.235715 0.123440 BFGS: 28 15:59:02 -159.236092 0.054638 BFGS: 29 15:59:03 -159.236343 0.099418 BFGS: 30 15:59:04 -159.236338 0.139250 BFGS: 31 15:59:04 -159.236194 0.090891 BFGS: 32 15:59:05 -159.236112 0.038186 BFGS: 33 15:59:06 -159.236283 0.081949 BFGS: 34 15:59:07 -159.236812 0.195199 BFGS: 35 15:59:07 -159.238182 0.338979 BFGS: 36 15:59:07 -159.240580 0.399803 BFGS: 37 15:59:08 -159.243582 0.384329 BFGS: 38 15:59:09 -159.244920 0.242733 BFGS: 39 15:59:10 -159.247500 0.080264 BFGS: 40 15:59:11 -159.248967 0.201173 BFGS: 41 15:59:11 -159.249629 0.253915 BFGS: 42 15:59:12 -159.249898 0.190336 BFGS: 43 15:59:12 -159.244136 0.076906 BFGS: 44 15:59:13 -159.249100 0.060616 BFGS: 45 15:59:14 -159.249447 0.062314 BFGS: 46 15:59:15 -159.250673 0.082929 BFGS: 47 15:59:15 -159.251667 0.138497 BFGS: 48 15:59:16 -159.252280 0.137906 BFGS: 49 15:59:16 -159.253741 0.085936 BFGS: 50 15:59:17 -159.254997 0.077777 BFGS: 51 15:59:17 -159.255252 0.072657 BFGS: 52 15:59:18 -159.255965 0.128650 BFGS: 53 15:59:19 -159.257892 0.120790 BFGS: 54 15:59:19 -159.259175 0.092508 BFGS: 55 15:59:20 -159.258165 0.095147 BFGS: 56 15:59:21 -159.259333 0.086823 BFGS: 57 15:59:22 -159.263549 0.045775 BFGS: 58 15:59:23 -159.263196 0.062203 BFGS: 59 15:59:24 -159.263080 0.040811 BFGS: 60 15:59:24 -159.263380 0.049491 BFGS: 61 15:59:25 -159.264116 0.048442 BFGS: 62 15:59:26 -159.263886 0.250254 BFGS: 63 15:59:27 -159.265929 0.073862 BFGS: 64 15:59:28 -159.266176 0.062228 BFGS: 65 15:59:29 -159.269221 0.192417 BFGS: 66 15:59:30 -159.273708 0.455498 BFGS: 67 15:59:30 -159.276620 0.574022 BFGS: 68 15:59:31 -159.281386 0.713836 BFGS: 69 15:59:31 -159.287017 0.837663 BFGS: 70 15:59:32 -159.293155 0.973836 BFGS: 71 15:59:33 -159.300281 1.040232 BFGS: 72 15:59:34 -159.308454 1.157221 BFGS: 73 15:59:34 -159.318112 1.113319 BFGS: 74 15:59:35 -159.327888 1.412750 BFGS: 75 15:59:35 -159.339988 1.290525 BFGS: 76 15:59:36 -159.351233 1.465045 BFGS: 77 15:59:36 -159.365519 1.320941 BFGS: 78 15:59:37 -159.381920 1.366124 BFGS: 79 15:59:37 -159.401119 0.926515 BFGS: 80 15:59:38 -159.419075 1.091461 BFGS: 81 15:59:39 -159.439486 0.544919 BFGS: 82 15:59:39 -159.455244 0.669239 BFGS: 83 15:59:40 -159.470612 0.481480 BFGS: 84 15:59:40 -159.469992 0.399338 BFGS: 85 15:59:41 -159.481925 0.246160 BFGS: 86 15:59:42 -159.497080 0.290999 BFGS: 87 15:59:43 -159.509669 0.299053 BFGS: 88 15:59:43 -159.519758 0.323382 BFGS: 89 15:59:44 -159.528841 0.291072 BFGS: 90 15:59:45 -159.536341 0.206012 BFGS: 91 15:59:46 -159.542103 0.157310 BFGS: 92 15:59:47 -159.546302 0.127393 BFGS: 93 15:59:48 -159.549370 0.105445 BFGS: 94 15:59:49 -159.552561 0.255611 BFGS: 95 15:59:51 -159.554073 0.126703 BFGS: 96 15:59:52 -159.557388 0.237261 BFGS: 97 15:59:53 -159.561586 0.158955 BFGS: 98 15:59:54 -159.567914 0.175561 BFGS: 99 15:59:55 -159.575968 0.087205 BFGS: 100 15:59:56 -159.584445 0.090748 BFGS: 101 15:59:56 -159.588974 0.227347 BFGS: 102 15:59:57 -159.589724 0.074649 BFGS: 103 15:59:58 -159.587243 0.209701 BFGS: 104 16:00:00 -159.588887 0.059852 BFGS: 105 16:00:01 -159.588895 0.026269 BFGS: 106 16:00:02 -159.588670 0.027059 BFGS: 107 16:00:03 -159.588476 0.033213 BFGS: 108 16:00:04 -159.588080 0.044999 BFGS: 109 16:00:06 -159.587689 0.064827 BFGS: 110 16:00:07 -159.587269 0.090111 BFGS: 111 16:00:08 -159.587311 0.117130 BFGS: 112 16:00:09 -159.585608 0.113155 BFGS: 113 16:00:10 -159.585832 0.161688 BFGS: 114 16:00:10 -159.587765 0.131404 BFGS: 115 16:00:11 -159.588172 0.069804 BFGS: 116 16:00:12 -159.588097 0.021610 BFGS: 117 16:00:14 -159.587991 0.032601 BFGS: 118 16:00:15 -159.583111 0.492968 BFGS: 119 16:00:16 -159.587721 0.163734 BFGS: 120 16:00:17 -159.587642 0.047702 BFGS: 121 16:00:18 -159.587812 0.034339 BFGS: 122 16:00:19 -159.588091 0.027303 BFGS: 123 16:00:20 -159.588284 0.041161 BFGS: 124 16:00:22 -159.588336 0.063827 BFGS: 125 16:00:23 -159.588037 0.075102 BFGS: 126 16:00:23 -159.587391 0.058260 BFGS: 127 16:00:24 -159.587197 0.051182 BFGS: 128 16:00:25 -159.587361 0.052621 BFGS: 129 16:00:26 -159.587444 0.054668 BFGS: 130 16:00:26 -159.587521 0.060143 BFGS: 131 16:00:27 -159.587525 0.062520 BFGS: 132 16:00:27 -159.587505 0.068310 BFGS: 133 16:00:28 -159.587494 0.068339 BFGS: 134 16:00:29 -159.587481 0.068116 BFGS: 135 16:00:29 -159.587467 0.067764 BFGS: 136 16:00:30 -159.587440 0.066965 BFGS: 137 16:00:31 -159.587404 0.065671 BFGS: 138 16:00:31 -159.587358 0.076647 BFGS: 139 16:00:32 -159.587321 0.096715 BFGS: 140 16:00:33 -159.587357 0.126497 BFGS: 141 16:00:33 -159.587628 0.165579 BFGS: 142 16:00:34 -159.588457 0.179323 BFGS: 143 16:00:35 -159.590515 0.128053 BFGS: 144 16:00:36 -159.593637 0.086060 BFGS: 145 16:00:37 -159.594101 0.043159 BFGS: 146 16:00:38 -159.595557 0.079729 BFGS: 147 16:00:39 -159.594808 0.012224 BFGS: 148 16:00:40 -159.594745 0.005229 BFGS: 149 16:00:41 -159.594730 0.001054 BFGS: 150 16:00:42 -159.594731 0.000136 BFGS: 151 16:00:43 -159.594732 0.000063 BFGS: 152 16:00:44 -159.594733 0.000021 BFGS: 153 16:00:45 -159.594733 0.000003 BFGS: 154 16:00:45 -159.594733 0.000001 BFGS: 155 16:00:46 -159.594733 0.000000 BFGS: 156 16:00:47 -159.594733 0.000000 BFGS: 157 16:00:47 -159.594733 0.000000 Minimization converged after 157 steps. Maximum force component: 4.308443451735132e-09 eV/Angstrom Maximum stress component: 9.556241640758031e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.18195096 0.26783937 0.98686788] [0.81804904 0.76783937 0.51313212] [0.81804904 0.73216063 0.01313212] [0.18195096 0.23216063 0.48686788] [0.67906735 0.27367284 0.69227174] [0.32093265 0.77367284 0.80772826] [0.32093265 0.72632716 0.30772826] [0.67906735 0.22632716 0.19227174] [0.9765796 0.88445813 0.77217995] [0.0234204 0.38445813 0.72782005] [0.0234204 0.11554187 0.22782005] [0.9765796 0.61554187 0.27217995] [0.54126904 0.36543992 0.30218538] [0.45873096 0.86543992 0.19781462] [0.45873096 0.63456008 0.69781462] [0.54126904 0.13456008 0.80218538] [0.96650014 0.20486676 0.79501351] [0.03349986 0.70486676 0.70498649] [0.03349986 0.79513324 0.20498649] [0.96650014 0.29513324 0.29501351] [0.46764904 0.18348416 0.17174806] [0.53235096 0.68348416 0.32825194] [0.53235096 0.81651584 0.82825194] [0.46764904 0.31651584 0.67174806]] cellpar = Cell([[8.513927385777308, 1.764615262428342e-18, 0.29685835709565056], [1.357314184100036e-18, 4.828780994318909, 2.874588402738026e-18], [-11.216223135806475, 2.1682261367019653e-18, 7.701280461303942]]) forces = [[-4.04195787e-10 2.42012195e-10 3.72640437e-09] [ 4.04195787e-10 2.42012195e-10 -3.72640437e-09] [ 4.04195787e-10 -2.42012195e-10 -3.72640437e-09] [-4.04195787e-10 -2.42012195e-10 3.72640437e-09] [ 1.95790185e-09 1.15164909e-09 -1.56997646e-09] [-1.95790185e-09 1.15164909e-09 1.56997646e-09] [-1.95790185e-09 -1.15164909e-09 1.56997646e-09] [ 1.95790185e-09 -1.15164909e-09 -1.56997646e-09] [ 3.43525113e-09 -2.61970924e-09 -7.87812339e-10] [-3.43525113e-09 -2.61970924e-09 7.87812339e-10] [-3.43525113e-09 2.61970924e-09 7.87812339e-10] [ 3.43525113e-09 2.61970924e-09 -7.87812339e-10] [-2.34371123e-09 2.00129093e-09 2.86316082e-09] [ 2.34371123e-09 2.00129093e-09 -2.86316082e-09] [ 2.34371123e-09 -2.00129093e-09 -2.86316082e-09] [-2.34371123e-09 -2.00129093e-09 2.86316082e-09] [ 4.30844345e-09 6.61796460e-10 -2.02487467e-09] [-4.30844345e-09 6.61796460e-10 2.02487467e-09] [-4.30844345e-09 -6.61796460e-10 2.02487467e-09] [ 4.30844345e-09 -6.61796460e-10 -2.02487467e-09] [ 3.91778002e-10 -5.36851440e-10 -3.65771878e-09] [-3.91778002e-10 -5.36851440e-10 3.65771878e-09] [-3.91778002e-10 5.36851440e-10 3.65771878e-09] [ 3.91778002e-10 5.36851440e-10 -3.65771878e-09]] stress = [-3.16039886e-12 -9.55624164e-11 -5.91877571e-11 -1.77829744e-29 3.23902797e-11 -1.89880218e-30] energy per atom = -6.5537674243826585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0