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 23:45:25 -158.456440 1.9577 BFGS: 1 23:45:25 -158.576697 5.1468 BFGS: 2 23:45:26 -158.668310 1.6574 BFGS: 3 23:45:26 -158.730942 0.9843 BFGS: 4 23:45:26 -158.789042 1.6102 BFGS: 5 23:45:26 -158.824466 0.6291 BFGS: 6 23:45:26 -158.899777 0.3633 BFGS: 7 23:45:26 -158.961526 0.3243 BFGS: 8 23:45:26 -159.004997 0.3087 BFGS: 9 23:45:26 -159.051102 0.2378 BFGS: 10 23:45:26 -159.094646 0.2251 BFGS: 11 23:45:26 -159.132172 0.2125 BFGS: 12 23:45:26 -159.149687 0.3034 BFGS: 13 23:45:26 -159.155873 0.3166 BFGS: 14 23:45:26 -159.149539 0.7440 BFGS: 15 23:45:26 -159.159413 0.1467 BFGS: 16 23:45:26 -159.162088 0.1051 BFGS: 17 23:45:26 -159.171037 0.3856 BFGS: 18 23:45:26 -159.177439 0.2605 BFGS: 19 23:45:26 -159.191447 0.2020 BFGS: 20 23:45:26 -159.202526 0.3390 BFGS: 21 23:45:26 -159.212197 0.5148 BFGS: 22 23:45:26 -159.222361 0.5095 BFGS: 23 23:45:26 -159.226578 0.1678 BFGS: 24 23:45:26 -159.230157 0.1111 BFGS: 25 23:45:26 -159.232944 0.0797 BFGS: 26 23:45:26 -159.234330 0.1603 BFGS: 27 23:45:27 -159.235715 0.1234 BFGS: 28 23:45:27 -159.236092 0.0546 BFGS: 29 23:45:27 -159.236343 0.0994 BFGS: 30 23:45:27 -159.236338 0.1392 BFGS: 31 23:45:27 -159.236194 0.0909 BFGS: 32 23:45:27 -159.236112 0.0382 BFGS: 33 23:45:27 -159.236283 0.0819 BFGS: 34 23:45:27 -159.236812 0.1952 BFGS: 35 23:45:27 -159.238182 0.3390 BFGS: 36 23:45:27 -159.240580 0.3998 BFGS: 37 23:45:27 -159.243582 0.3843 BFGS: 38 23:45:27 -159.244920 0.2427 BFGS: 39 23:45:27 -159.247500 0.0803 BFGS: 40 23:45:27 -159.248967 0.2012 BFGS: 41 23:45:27 -159.249629 0.2539 BFGS: 42 23:45:27 -159.249898 0.1903 BFGS: 43 23:45:27 -159.244136 0.0769 BFGS: 44 23:45:27 -159.249100 0.0606 BFGS: 45 23:45:27 -159.249447 0.0623 BFGS: 46 23:45:27 -159.250673 0.0829 BFGS: 47 23:45:27 -159.251667 0.1385 BFGS: 48 23:45:27 -159.252280 0.1379 BFGS: 49 23:45:27 -159.253741 0.0859 BFGS: 50 23:45:27 -159.254997 0.0778 BFGS: 51 23:45:28 -159.255252 0.0727 BFGS: 52 23:45:28 -159.255965 0.1287 BFGS: 53 23:45:28 -159.257892 0.1208 BFGS: 54 23:45:28 -159.259175 0.0925 BFGS: 55 23:45:28 -159.258165 0.0951 BFGS: 56 23:45:28 -159.259333 0.0868 BFGS: 57 23:45:28 -159.263549 0.0458 BFGS: 58 23:45:28 -159.263196 0.0622 BFGS: 59 23:45:28 -159.263080 0.0408 BFGS: 60 23:45:28 -159.263380 0.0495 BFGS: 61 23:45:28 -159.264116 0.0484 BFGS: 62 23:45:28 -159.263886 0.2503 BFGS: 63 23:45:28 -159.265929 0.0739 BFGS: 64 23:45:28 -159.266176 0.0622 BFGS: 65 23:45:28 -159.269221 0.1924 BFGS: 66 23:45:28 -159.273708 0.4555 BFGS: 67 23:45:28 -159.276620 0.5740 BFGS: 68 23:45:28 -159.281386 0.7138 BFGS: 69 23:45:28 -159.287017 0.8377 BFGS: 70 23:45:28 -159.293155 0.9738 BFGS: 71 23:45:28 -159.300281 1.0402 BFGS: 72 23:45:28 -159.308454 1.1572 BFGS: 73 23:45:28 -159.318112 1.1133 BFGS: 74 23:45:28 -159.327888 1.4127 BFGS: 75 23:45:28 -159.339988 1.2905 BFGS: 76 23:45:29 -159.351233 1.4650 BFGS: 77 23:45:29 -159.365519 1.3209 BFGS: 78 23:45:29 -159.381920 1.3661 BFGS: 79 23:45:29 -159.401119 0.9265 BFGS: 80 23:45:29 -159.419075 1.0915 BFGS: 81 23:45:29 -159.439486 0.5449 BFGS: 82 23:45:29 -159.455244 0.6692 BFGS: 83 23:45:29 -159.470612 0.4815 BFGS: 84 23:45:29 -159.469992 0.3993 BFGS: 85 23:45:29 -159.481925 0.2462 BFGS: 86 23:45:29 -159.497080 0.2910 BFGS: 87 23:45:29 -159.509669 0.2991 BFGS: 88 23:45:29 -159.519758 0.3234 BFGS: 89 23:45:29 -159.528841 0.2911 BFGS: 90 23:45:29 -159.536341 0.2060 BFGS: 91 23:45:29 -159.542103 0.1573 BFGS: 92 23:45:29 -159.546302 0.1274 BFGS: 93 23:45:29 -159.549370 0.1054 BFGS: 94 23:45:29 -159.552561 0.2556 BFGS: 95 23:45:29 -159.554073 0.1267 BFGS: 96 23:45:29 -159.557388 0.2373 BFGS: 97 23:45:29 -159.561586 0.1590 BFGS: 98 23:45:29 -159.567914 0.1756 BFGS: 99 23:45:29 -159.575968 0.0872 BFGS: 100 23:45:29 -159.584445 0.0907 BFGS: 101 23:45:30 -159.588974 0.2273 BFGS: 102 23:45:30 -159.589724 0.0746 BFGS: 103 23:45:30 -159.587243 0.2097 BFGS: 104 23:45:30 -159.588887 0.0599 BFGS: 105 23:45:30 -159.588895 0.0263 BFGS: 106 23:45:30 -159.588670 0.0271 BFGS: 107 23:45:30 -159.588476 0.0332 BFGS: 108 23:45:30 -159.588080 0.0450 BFGS: 109 23:45:30 -159.587689 0.0648 BFGS: 110 23:45:30 -159.587269 0.0901 BFGS: 111 23:45:30 -159.587311 0.1171 BFGS: 112 23:45:30 -159.585608 0.1132 BFGS: 113 23:45:30 -159.585832 0.1617 BFGS: 114 23:45:30 -159.587765 0.1314 BFGS: 115 23:45:30 -159.588172 0.0698 BFGS: 116 23:45:30 -159.588097 0.0216 BFGS: 117 23:45:30 -159.587991 0.0326 BFGS: 118 23:45:30 -159.583111 0.4930 BFGS: 119 23:45:30 -159.587721 0.1637 BFGS: 120 23:45:30 -159.587642 0.0477 BFGS: 121 23:45:30 -159.587812 0.0343 BFGS: 122 23:45:30 -159.588091 0.0273 BFGS: 123 23:45:30 -159.588284 0.0412 BFGS: 124 23:45:30 -159.588336 0.0638 BFGS: 125 23:45:30 -159.588037 0.0751 BFGS: 126 23:45:30 -159.587391 0.0583 BFGS: 127 23:45:31 -159.587197 0.0512 BFGS: 128 23:45:31 -159.587361 0.0526 BFGS: 129 23:45:31 -159.587444 0.0547 BFGS: 130 23:45:31 -159.587521 0.0601 BFGS: 131 23:45:31 -159.587525 0.0625 BFGS: 132 23:45:31 -159.587505 0.0683 BFGS: 133 23:45:31 -159.587494 0.0683 BFGS: 134 23:45:31 -159.587481 0.0681 BFGS: 135 23:45:31 -159.587467 0.0678 BFGS: 136 23:45:31 -159.587440 0.0670 BFGS: 137 23:45:31 -159.587404 0.0657 BFGS: 138 23:45:31 -159.587358 0.0766 BFGS: 139 23:45:31 -159.587321 0.0967 BFGS: 140 23:45:31 -159.587357 0.1265 BFGS: 141 23:45:31 -159.587628 0.1655 BFGS: 142 23:45:31 -159.588456 0.1793 BFGS: 143 23:45:31 -159.590513 0.1281 BFGS: 144 23:45:31 -159.593636 0.0861 BFGS: 145 23:45:31 -159.594100 0.0432 BFGS: 146 23:45:31 -159.595558 0.0798 BFGS: 147 23:45:31 -159.594808 0.0122 BFGS: 148 23:45:31 -159.594745 0.0052 BFGS: 149 23:45:31 -159.594730 0.0011 BFGS: 150 23:45:31 -159.594731 0.0001 BFGS: 151 23:45:31 -159.594732 0.0001 BFGS: 152 23:45:31 -159.594733 0.0000 BFGS: 153 23:45:32 -159.594733 0.0000 BFGS: 154 23:45:32 -159.594733 0.0000 BFGS: 155 23:45:32 -159.594733 0.0000 BFGS: 156 23:45:32 -159.594733 0.0000 BFGS: 157 23:45:32 -159.594733 0.0000 Minimization converged after 157 steps. Maximum force component: 5.475712053951202e-09 eV/Angstrom Maximum stress component: 6.80216602983262e-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([[8.513927127332154, 1.0130904579400043e-17, 0.29686577416283916], [5.044966027381918e-18, 4.828780994285315, 1.542631015538936e-17], [-11.216229845325241, 1.22537357866794e-17, 7.701270690201733]]) forces = [[ 1.94252292e-10 -2.43637990e-11 3.79669857e-09] [-1.94252292e-10 -2.43637990e-11 -3.79669857e-09] [-1.94252292e-10 2.43637990e-11 -3.79669857e-09] [ 1.94252292e-10 2.43637990e-11 3.79669857e-09] [ 1.04562316e-09 9.90505918e-10 -1.37996088e-09] [-1.04562316e-09 9.90505918e-10 1.37996088e-09] [-1.04562316e-09 -9.90505918e-10 1.37996088e-09] [ 1.04562316e-09 -9.90505918e-10 -1.37996088e-09] [ 4.80603587e-09 -2.19560348e-09 -1.52827172e-09] [-4.80603587e-09 -2.19560348e-09 1.52827172e-09] [-4.80603587e-09 2.19560348e-09 1.52827172e-09] [ 4.80603587e-09 2.19560348e-09 -1.52827172e-09] [-1.69730925e-09 2.45473887e-09 1.74844734e-09] [ 1.69730925e-09 2.45473887e-09 -1.74844734e-09] [ 1.69730925e-09 -2.45473887e-09 -1.74844734e-09] [-1.69730925e-09 -2.45473887e-09 1.74844734e-09] [ 5.47571205e-09 6.29642989e-10 -2.76037907e-09] [-5.47571205e-09 6.29642989e-10 2.76037907e-09] [-5.47571205e-09 -6.29642989e-10 2.76037907e-09] [ 5.47571205e-09 -6.29642989e-10 -2.76037907e-09] [ 4.12247571e-10 -7.49546407e-10 -3.12944449e-09] [-4.12247571e-10 -7.49546407e-10 3.12944449e-09] [-4.12247571e-10 7.49546407e-10 3.12944449e-09] [ 4.12247571e-10 7.49546407e-10 -3.12944449e-09]] stress = [ 6.80216603e-11 -2.05234682e-11 -1.09279352e-11 -2.66962141e-29 1.93680882e-11 -7.00448428e-29] energy per atom = -6.55376742440394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0