element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mC48_15_f_e3f_af Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0084', '0.54388127', '1.4561631', '119.603', '0.39703151', '0.78549713', '0.95531117', '0.68303886', '0.51670101', '0.68609689', '0.62734209', '0.42043284', '0.20303344', '0.53542212', '0.78409559', '0.8821674', '0.90998471', '0.40743438', '0.96551938', '0.61498609'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.78549713 0.95531117 0.68303886] [0. 0.39703151 0.25 ] [0.51670101 0.68609689 0.62734209] [0.42043284 0.20303344 0.53542212] [0.78409559 0.8821674 0.90998471] [0. 0. 0. ] [0.40743438 0.96551938 0.61498609]] spacegroup = 15 cell = [[9.0084, 0, 0], [0, 4.8995, 0], [-6.479978419321, 0, 11.405434361528]] ========================================= Step Time Energy fmax BFGS: 0 13:25:51 -229.736128 7.0372 BFGS: 1 13:25:52 -237.581721 6.8794 BFGS: 2 13:25:52 -243.296373 7.5892 BFGS: 3 13:25:52 -248.778719 7.6828 BFGS: 4 13:25:52 -253.711467 6.1412 BFGS: 5 13:25:53 -256.506127 5.8287 BFGS: 6 13:25:53 -257.914942 5.3085 BFGS: 7 13:25:54 -259.181323 4.4232 BFGS: 8 13:25:55 -260.249420 3.6598 BFGS: 9 13:25:55 -261.190844 3.3542 BFGS: 10 13:25:55 -262.068837 2.9411 BFGS: 11 13:25:56 -262.760026 2.7025 BFGS: 12 13:25:56 -263.372484 2.1230 BFGS: 13 13:25:57 -263.944373 1.9152 BFGS: 14 13:25:58 -264.423317 1.7345 BFGS: 15 13:25:58 -264.847766 1.5785 BFGS: 16 13:25:59 -265.219870 1.4396 BFGS: 17 13:25:59 -265.546058 1.3135 BFGS: 18 13:25:59 -265.830700 1.1983 BFGS: 19 13:26:00 -266.077911 1.1136 BFGS: 20 13:26:00 -266.290964 1.0156 BFGS: 21 13:26:01 -266.473750 0.9247 BFGS: 22 13:26:02 -266.626467 0.8407 BFGS: 23 13:26:02 -266.756745 0.7646 BFGS: 24 13:26:03 -266.867502 0.6941 BFGS: 25 13:26:03 -266.961961 0.6256 BFGS: 26 13:26:04 -267.043597 0.5652 BFGS: 27 13:26:04 -267.115052 0.5072 BFGS: 28 13:26:05 -267.178994 0.4886 BFGS: 29 13:26:06 -267.239139 0.5242 BFGS: 30 13:26:06 -267.299688 0.5431 BFGS: 31 13:26:07 -267.357215 0.5349 BFGS: 32 13:26:08 -267.416163 0.5207 BFGS: 33 13:26:08 -267.474418 0.4903 BFGS: 34 13:26:09 -267.530299 0.4484 BFGS: 35 13:26:09 -267.582859 0.3973 BFGS: 36 13:26:10 -267.632111 0.3416 BFGS: 37 13:26:11 -267.678901 0.3930 BFGS: 38 13:26:12 -267.724356 0.4563 BFGS: 39 13:26:12 -267.769163 0.5138 BFGS: 40 13:26:12 -267.813217 0.5560 BFGS: 41 13:26:13 -267.855499 0.5750 BFGS: 42 13:26:14 -267.895605 0.5712 BFGS: 43 13:26:14 -267.938134 0.5360 BFGS: 44 13:26:15 -267.977219 0.4880 BFGS: 45 13:26:15 -268.013830 0.4283 BFGS: 46 13:26:15 -268.048979 0.3618 BFGS: 47 13:26:16 -268.083738 0.3124 BFGS: 48 13:26:17 -268.115737 0.2854 BFGS: 49 13:26:17 -268.147697 0.2546 BFGS: 50 13:26:18 -268.178936 0.2303 BFGS: 51 13:26:18 -268.208426 0.2057 BFGS: 52 13:26:19 -268.235861 0.1765 BFGS: 53 13:26:20 -268.259303 0.1395 BFGS: 54 13:26:20 -268.274887 0.0976 BFGS: 55 13:26:21 -268.281976 0.1100 BFGS: 56 13:26:21 -268.293227 0.1021 BFGS: 57 13:26:21 -268.297971 0.0973 BFGS: 58 13:26:22 -268.302349 0.0948 BFGS: 59 13:26:23 -268.307633 0.0916 BFGS: 60 13:26:23 -268.313755 0.0914 BFGS: 61 13:26:24 -268.318038 0.1234 BFGS: 62 13:26:25 -268.321021 0.1383 BFGS: 63 13:26:25 -268.323420 0.1230 BFGS: 64 13:26:26 -268.325324 0.1243 BFGS: 65 13:26:26 -268.327443 0.1275 BFGS: 66 13:26:27 -268.330597 0.1248 BFGS: 67 13:26:27 -268.332515 0.1151 BFGS: 68 13:26:28 -268.335479 0.1035 BFGS: 69 13:26:28 -268.337956 0.1017 BFGS: 70 13:26:29 -268.341319 0.0873 BFGS: 71 13:26:29 -268.344138 0.1103 BFGS: 72 13:26:30 -268.347719 0.1311 BFGS: 73 13:26:30 -268.351984 0.1328 BFGS: 74 13:26:31 -268.358535 0.1309 BFGS: 75 13:26:31 -268.364058 0.1785 BFGS: 76 13:26:32 -268.369652 0.2167 BFGS: 77 13:26:33 -268.374801 0.2318 BFGS: 78 13:26:33 -268.379811 0.2307 BFGS: 79 13:26:33 -268.384684 0.2198 BFGS: 80 13:26:34 -268.389520 0.2023 BFGS: 81 13:26:34 -268.394307 0.1806 BFGS: 82 13:26:35 -268.399029 0.1562 BFGS: 83 13:26:36 -268.403626 0.1450 BFGS: 84 13:26:36 -268.408031 0.1334 BFGS: 85 13:26:37 -268.412151 0.1173 BFGS: 86 13:26:37 -268.415882 0.0965 BFGS: 87 13:26:38 -268.419088 0.0758 BFGS: 88 13:26:38 -268.421607 0.0612 BFGS: 89 13:26:39 -268.423102 0.0715 BFGS: 90 13:26:39 -268.424011 0.0644 BFGS: 91 13:26:40 -268.425560 0.0559 BFGS: 92 13:26:41 -268.426320 0.0480 BFGS: 93 13:26:41 -268.426945 0.0394 BFGS: 94 13:26:42 -268.427464 0.0299 BFGS: 95 13:26:43 -268.427643 0.0295 BFGS: 96 13:26:44 -268.427809 0.0359 BFGS: 97 13:26:44 -268.427826 0.0336 BFGS: 98 13:26:45 -268.427902 0.0306 BFGS: 99 13:26:45 -268.428064 0.0295 BFGS: 100 13:26:46 -268.428409 0.0299 BFGS: 101 13:26:46 -268.428965 0.0340 BFGS: 102 13:26:46 -268.429795 0.0288 BFGS: 103 13:26:47 -268.430669 0.0421 BFGS: 104 13:26:48 -268.431220 0.0488 BFGS: 105 13:26:49 -268.431423 0.0412 BFGS: 106 13:26:50 -268.431537 0.0276 BFGS: 107 13:26:50 -268.431716 0.0185 BFGS: 108 13:26:52 -268.432033 0.0316 BFGS: 109 13:26:52 -268.432484 0.0607 BFGS: 110 13:26:53 -268.432964 0.0695 BFGS: 111 13:26:53 -268.433438 0.0576 BFGS: 112 13:26:54 -268.433967 0.0306 BFGS: 113 13:26:55 -268.434515 0.0196 BFGS: 114 13:26:55 -268.434875 0.0257 BFGS: 115 13:26:56 -268.434991 0.0238 BFGS: 116 13:26:57 -268.435023 0.0122 BFGS: 117 13:26:58 -268.435056 0.0132 BFGS: 118 13:26:58 -268.435098 0.0125 BFGS: 119 13:26:59 -268.435132 0.0112 BFGS: 120 13:26:59 -268.435157 0.0101 BFGS: 121 13:27:00 -268.435179 0.0090 BFGS: 122 13:27:00 -268.435194 0.0083 BFGS: 123 13:27:01 -268.435197 0.0094 BFGS: 124 13:27:01 -268.435189 0.0122 BFGS: 125 13:27:02 -268.435184 0.0140 BFGS: 126 13:27:03 -268.435210 0.0144 BFGS: 127 13:27:03 -268.435309 0.0144 BFGS: 128 13:27:04 -268.435497 0.0156 BFGS: 129 13:27:04 -268.435733 0.0134 BFGS: 130 13:27:05 -268.435969 0.0097 BFGS: 131 13:27:06 -268.436152 0.0076 BFGS: 132 13:27:06 -268.436217 0.0034 BFGS: 133 13:27:07 -268.436206 0.0008 BFGS: 134 13:27:07 -268.436195 0.0002 BFGS: 135 13:27:08 -268.436193 0.0001 BFGS: 136 13:27:09 -268.436192 0.0000 BFGS: 137 13:27:09 -268.436192 0.0000 BFGS: 138 13:27:10 -268.436192 0.0000 BFGS: 139 13:27:10 -268.436192 0.0000 BFGS: 140 13:27:11 -268.436192 0.0000 BFGS: 141 13:27:11 -268.436192 0.0000 BFGS: 142 13:27:12 -268.436192 0.0000 BFGS: 143 13:27:13 -268.436192 0.0000 BFGS: 144 13:27:13 -268.436192 0.0000 Minimization converged after 144 steps. Maximum force component: 4.728407358529928e-09 eV/Angstrom Maximum stress component: 5.059664150908607e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', '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'] basis = [[7.60612165e-01 9.43199527e-01 6.55400484e-01] [2.39387835e-01 9.43199527e-01 8.44599516e-01] [2.60612165e-01 4.43199527e-01 6.55400484e-01] [7.39387835e-01 4.43199527e-01 8.44599516e-01] [2.39387835e-01 5.68004729e-02 3.44599516e-01] [7.60612165e-01 5.68004729e-02 1.55400484e-01] [7.39387835e-01 5.56800473e-01 3.44599516e-01] [2.60612165e-01 5.56800473e-01 1.55400484e-01] [4.68542345e-16 4.10942052e-01 2.50000000e-01] [5.00000000e-01 9.10942052e-01 2.50000000e-01] [7.49638942e-16 5.89057948e-01 7.50000000e-01] [5.00000000e-01 8.90579482e-02 7.50000000e-01] [5.25534650e-01 7.13442347e-01 6.30556848e-01] [4.74465350e-01 7.13442347e-01 8.69443152e-01] [2.55346497e-02 2.13442347e-01 6.30556848e-01] [9.74465350e-01 2.13442347e-01 8.69443152e-01] [4.74465350e-01 2.86557653e-01 3.69443152e-01] [5.25534650e-01 2.86557653e-01 1.30556848e-01] [9.74465350e-01 7.86557653e-01 3.69443152e-01] [2.55346497e-02 7.86557653e-01 1.30556848e-01] [4.13107509e-01 1.84562447e-01 5.38782104e-01] [5.86892491e-01 1.84562447e-01 9.61217896e-01] [9.13107509e-01 6.84562447e-01 5.38782104e-01] [8.68924911e-02 6.84562447e-01 9.61217896e-01] [5.86892491e-01 8.15437553e-01 4.61217896e-01] [4.13107509e-01 8.15437553e-01 3.87821038e-02] [8.68924911e-02 3.15437553e-01 4.61217896e-01] [9.13107509e-01 3.15437553e-01 3.87821038e-02] [7.64938890e-01 8.73453921e-01 9.02679289e-01] [2.35061110e-01 8.73453921e-01 5.97320711e-01] [2.64938890e-01 3.73453921e-01 9.02679289e-01] [7.35061110e-01 3.73453921e-01 5.97320711e-01] [2.35061110e-01 1.26546079e-01 9.73207112e-02] [7.64938890e-01 1.26546079e-01 4.02679289e-01] [7.35061110e-01 6.26546079e-01 9.73207112e-02] [2.64938890e-01 6.26546079e-01 4.02679289e-01] [2.10627035e-16 1.00000000e+00 1.55746531e-16] [7.96227948e-16 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.54862431e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.13264814e-01 9.61454484e-01 6.19997315e-01] [5.86735186e-01 9.61454484e-01 8.80002685e-01] [9.13264814e-01 4.61454484e-01 6.19997315e-01] [8.67351857e-02 4.61454484e-01 8.80002685e-01] [5.86735186e-01 3.85455165e-02 3.80002685e-01] [4.13264814e-01 3.85455165e-02 1.19997315e-01] [8.67351857e-02 5.38545516e-01 3.80002685e-01] [9.13264814e-01 5.38545516e-01 1.19997315e-01]] cellpar = Cell([[9.481602077186302, -6.876459225316702e-18, -0.09814659747902366], [-3.990758770303501e-18, 5.180375534810734, 8.308619080387705e-18], [-6.946501232550857, 2.3686883984738033e-17, 12.035327495488755]]) forces = [[ 2.09711298e-10 -5.03657851e-10 -1.80074149e-09] [-2.09711298e-10 -5.03657851e-10 1.80074149e-09] [ 2.09711298e-10 -5.03657851e-10 -1.80074149e-09] [-2.09711298e-10 -5.03657851e-10 1.80074149e-09] [-2.09711298e-10 5.03657851e-10 1.80074149e-09] [ 2.09711298e-10 5.03657851e-10 -1.80074149e-09] [-2.09711298e-10 5.03657851e-10 1.80074149e-09] [ 2.09711298e-10 5.03657851e-10 -1.80074149e-09] [ 8.69423599e-26 3.68536904e-09 -1.49642130e-25] [ 2.09489195e-25 3.68536904e-09 -1.50910645e-25] [-2.09489195e-25 -3.68536904e-09 1.50910645e-25] [-8.69423599e-26 -3.68536904e-09 1.49642130e-25] [ 3.20784137e-10 -2.51359570e-10 -4.22742393e-09] [-3.20784137e-10 -2.51359570e-10 4.22742393e-09] [ 3.20784137e-10 -2.51359570e-10 -4.22742393e-09] [-3.20784137e-10 -2.51359570e-10 4.22742393e-09] [-3.20784137e-10 2.51359570e-10 4.22742393e-09] [ 3.20784137e-10 2.51359570e-10 -4.22742393e-09] [-3.20784137e-10 2.51359570e-10 4.22742393e-09] [ 3.20784137e-10 2.51359570e-10 -4.22742393e-09] [ 2.11206076e-09 8.30861198e-10 1.99081857e-09] [-2.11206076e-09 8.30861198e-10 -1.99081857e-09] [ 2.11206076e-09 8.30861198e-10 1.99081857e-09] [-2.11206076e-09 8.30861198e-10 -1.99081857e-09] [-2.11206076e-09 -8.30861198e-10 -1.99081857e-09] [ 2.11206076e-09 -8.30861198e-10 1.99081857e-09] [-2.11206076e-09 -8.30861198e-10 -1.99081857e-09] [ 2.11206076e-09 -8.30861198e-10 1.99081857e-09] [-3.08447725e-09 1.12663432e-09 6.36459277e-10] [ 3.08447725e-09 1.12663432e-09 -6.36459277e-10] [-3.08447725e-09 1.12663432e-09 6.36459277e-10] [ 3.08447725e-09 1.12663432e-09 -6.36459277e-10] [ 3.08447725e-09 -1.12663432e-09 -6.36459277e-10] [-3.08447725e-09 -1.12663432e-09 6.36459277e-10] [ 3.08447725e-09 -1.12663432e-09 -6.36459277e-10] [-3.08447725e-09 -1.12663432e-09 6.36459277e-10] [ 3.06367086e-26 2.09233702e-27 -3.17128760e-28] [-1.53183543e-26 -7.84626381e-28 1.58564380e-28] [ 3.02222743e-46 -3.92313190e-28 -6.29217098e-46] [-4.02963658e-46 5.23084254e-28 8.38956130e-46] [-9.78738835e-10 4.72840736e-09 -2.13931462e-09] [ 9.78738835e-10 4.72840736e-09 2.13931462e-09] [-9.78738835e-10 4.72840736e-09 -2.13931462e-09] [ 9.78738835e-10 4.72840736e-09 2.13931462e-09] [ 9.78738835e-10 -4.72840736e-09 2.13931462e-09] [-9.78738835e-10 -4.72840736e-09 -2.13931462e-09] [ 9.78738835e-10 -4.72840736e-09 2.13931462e-09] [-9.78738835e-10 -4.72840736e-09 -2.13931462e-09]] stress = [ 3.42788343e-10 5.05966415e-10 4.26455285e-10 -1.95617419e-28 -6.83709137e-11 1.87981568e-28] energy per atom = -5.511356478014091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0