element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f 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: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 14:34:36 -313.960224 2.3896 BFGS: 1 14:34:36 -309.910233 11.2848 BFGS: 2 14:34:36 -314.627937 1.7856 BFGS: 3 14:34:36 -314.849914 2.7375 BFGS: 4 14:34:36 -315.177328 2.2877 BFGS: 5 14:34:37 -315.318847 4.4313 BFGS: 6 14:34:37 -315.456535 1.1442 BFGS: 7 14:34:37 -315.489803 0.6171 BFGS: 8 14:34:38 -315.569177 2.1358 BFGS: 9 14:34:38 -315.608664 1.1301 BFGS: 10 14:34:39 -315.666749 0.1973 BFGS: 11 14:34:40 -315.683325 0.2186 BFGS: 12 14:34:41 -315.697064 0.2476 BFGS: 13 14:34:41 -315.706382 0.2286 BFGS: 14 14:34:42 -315.718160 0.1619 BFGS: 15 14:34:43 -315.732515 0.2314 BFGS: 16 14:34:43 -315.748604 0.3634 BFGS: 17 14:34:44 -315.761860 0.3203 BFGS: 18 14:34:45 -315.770898 0.1305 BFGS: 19 14:34:45 -315.776092 0.1124 BFGS: 20 14:34:45 -315.785660 0.2832 BFGS: 21 14:34:46 -315.788361 0.2406 BFGS: 22 14:34:47 -315.798039 0.1058 BFGS: 23 14:34:47 -315.804489 0.0982 BFGS: 24 14:34:48 -315.809780 0.0906 BFGS: 25 14:34:48 -315.813395 0.0924 BFGS: 26 14:34:49 -315.817703 0.0958 BFGS: 27 14:34:50 -315.821215 0.1024 BFGS: 28 14:34:50 -315.823149 0.1064 BFGS: 29 14:34:51 -315.824013 0.1058 BFGS: 30 14:34:51 -315.824980 0.1014 BFGS: 31 14:34:51 -315.826580 0.0931 BFGS: 32 14:34:52 -315.828817 0.0845 BFGS: 33 14:34:52 -315.831222 0.0766 BFGS: 34 14:34:52 -315.834390 0.0724 BFGS: 35 14:34:53 -315.838190 0.0850 BFGS: 36 14:34:54 -315.841559 0.0965 BFGS: 37 14:34:54 -315.844556 0.0986 BFGS: 38 14:34:55 -315.847083 0.0922 BFGS: 39 14:34:55 -315.848967 0.0801 BFGS: 40 14:34:56 -315.850036 0.0643 BFGS: 41 14:34:56 -315.850166 0.0488 BFGS: 42 14:34:57 -315.849363 0.0419 BFGS: 43 14:34:57 -315.848886 0.0435 BFGS: 44 14:34:58 -315.849130 0.0443 BFGS: 45 14:34:58 -315.850413 0.0368 BFGS: 46 14:34:59 -315.851993 0.0226 BFGS: 47 14:34:59 -315.853075 0.0162 BFGS: 48 14:34:59 -315.853538 0.0102 BFGS: 49 14:34:59 -315.853524 0.0074 BFGS: 50 14:34:59 -315.853292 0.0032 BFGS: 51 14:34:59 -315.853162 0.0043 BFGS: 52 14:34:59 -315.853128 0.0048 BFGS: 53 14:34:59 -315.853116 0.0052 BFGS: 54 14:34:59 -315.853132 0.0056 BFGS: 55 14:34:59 -315.853200 0.0059 BFGS: 56 14:34:59 -315.853358 0.0059 BFGS: 57 14:34:59 -315.853608 0.0049 BFGS: 58 14:35:00 -315.853848 0.0038 BFGS: 59 14:35:00 -315.853967 0.0031 BFGS: 60 14:35:00 -315.853983 0.0021 BFGS: 61 14:35:00 -315.853958 0.0014 BFGS: 62 14:35:00 -315.853941 0.0009 BFGS: 63 14:35:00 -315.853944 0.0009 BFGS: 64 14:35:01 -315.853949 0.0009 BFGS: 65 14:35:01 -315.853954 0.0009 BFGS: 66 14:35:02 -315.853962 0.0009 BFGS: 67 14:35:02 -315.853972 0.0009 BFGS: 68 14:35:02 -315.853977 0.0008 BFGS: 69 14:35:03 -315.853964 0.0005 BFGS: 70 14:35:03 -315.853933 0.0003 BFGS: 71 14:35:04 -315.853911 0.0001 BFGS: 72 14:35:04 -315.853907 0.0001 BFGS: 73 14:35:05 -315.853907 0.0001 BFGS: 74 14:35:05 -315.853907 0.0001 BFGS: 75 14:35:05 -315.853907 0.0001 BFGS: 76 14:35:06 -315.853908 0.0001 BFGS: 77 14:35:06 -315.853908 0.0001 BFGS: 78 14:35:07 -315.853908 0.0001 BFGS: 79 14:35:07 -315.853907 0.0000 BFGS: 80 14:35:08 -315.853906 0.0000 BFGS: 81 14:35:08 -315.853906 0.0000 BFGS: 82 14:35:08 -315.853905 0.0000 BFGS: 83 14:35:09 -315.853905 0.0000 BFGS: 84 14:35:09 -315.853905 0.0000 BFGS: 85 14:35:09 -315.853905 0.0000 BFGS: 86 14:35:10 -315.853905 0.0000 BFGS: 87 14:35:10 -315.853905 0.0000 BFGS: 88 14:35:10 -315.853905 0.0000 BFGS: 89 14:35:11 -315.853905 0.0000 BFGS: 90 14:35:11 -315.853905 0.0000 BFGS: 91 14:35:12 -315.853905 0.0000 BFGS: 92 14:35:12 -315.853905 0.0000 BFGS: 93 14:35:12 -315.853905 0.0000 BFGS: 94 14:35:13 -315.853905 0.0000 BFGS: 95 14:35:13 -315.853905 0.0000 BFGS: 96 14:35:14 -315.853905 0.0000 BFGS: 97 14:35:14 -315.853905 0.0000 BFGS: 98 14:35:14 -315.853905 0.0000 BFGS: 99 14:35:15 -315.853905 0.0000 BFGS: 100 14:35:15 -315.853905 0.0000 BFGS: 101 14:35:15 -315.853905 0.0000 BFGS: 102 14:35:16 -315.853905 0.0000 BFGS: 103 14:35:16 -315.853905 0.0000 BFGS: 104 14:35:17 -315.853905 0.0000 BFGS: 105 14:35:17 -315.853905 0.0000 BFGS: 106 14:35:18 -315.853905 0.0000 BFGS: 107 14:35:18 -315.853905 0.0000 BFGS: 108 14:35:18 -315.853905 0.0000 BFGS: 109 14:35:19 -315.853905 0.0000 BFGS: 110 14:35:19 -315.853905 0.0000 BFGS: 111 14:35:20 -315.853905 0.0000 BFGS: 112 14:35:20 -315.853905 0.0000 BFGS: 113 14:35:20 -315.853905 0.0000 BFGS: 114 14:35:21 -315.853905 0.0000 BFGS: 115 14:35:21 -315.853905 0.0000 BFGS: 116 14:35:21 -315.853905 0.0000 BFGS: 117 14:35:22 -315.853905 0.0000 BFGS: 118 14:35:22 -315.853905 0.0000 BFGS: 119 14:35:22 -315.853905 0.0000 BFGS: 120 14:35:23 -315.853905 0.0000 BFGS: 121 14:35:23 -315.853905 0.0000 BFGS: 122 14:35:24 -315.853905 0.0000 BFGS: 123 14:35:24 -315.853905 0.0000 BFGS: 124 14:35:24 -315.853905 0.0000 BFGS: 125 14:35:25 -315.853905 0.0000 BFGS: 126 14:35:25 -315.853905 0.0000 BFGS: 127 14:35:26 -315.853905 0.0000 BFGS: 128 14:35:26 -315.853905 0.0000 BFGS: 129 14:35:27 -315.853905 0.0000 BFGS: 130 14:35:27 -315.853905 0.0000 BFGS: 131 14:35:27 -315.853905 0.0000 BFGS: 132 14:35:28 -315.853905 0.0000 BFGS: 133 14:35:28 -315.853905 0.0000 BFGS: 134 14:35:28 -315.853905 0.0000 BFGS: 135 14:35:29 -315.853905 0.0000 BFGS: 136 14:35:29 -315.853905 0.0000 BFGS: 137 14:35:30 -315.853905 0.0000 BFGS: 138 14:35:30 -315.853905 0.0000 BFGS: 139 14:35:30 -315.853905 0.0000 BFGS: 140 14:35:31 -315.853905 0.0000 BFGS: 141 14:35:31 -315.853905 0.0000 BFGS: 142 14:35:31 -315.853905 0.0000 BFGS: 143 14:35:32 -315.853905 0.0000 BFGS: 144 14:35:32 -315.853905 0.0000 BFGS: 145 14:35:32 -315.853905 0.0000 BFGS: 146 14:35:33 -315.853905 0.0000 BFGS: 147 14:35:33 -315.853905 0.0000 BFGS: 148 14:35:34 -315.853905 0.0000 BFGS: 149 14:35:34 -315.853905 0.0000 BFGS: 150 14:35:34 -315.853905 0.0000 BFGS: 151 14:35:35 -315.853905 0.0000 BFGS: 152 14:35:35 -315.853905 0.0000 BFGS: 153 14:35:36 -315.853905 0.0000 BFGS: 154 14:35:36 -315.853905 0.0000 Minimization converged after 154 steps. Maximum force component: 8.58271569043912e-09 eV/Angstrom Maximum stress component: 4.5043549587244713e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.20362031e-32 0.00000000e+00] [1.00000000e+00 4.05643932e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.58850443e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.69660134e-01 2.50000000e-01] [5.00000000e-01 8.69660134e-01 2.50000000e-01] [1.00000000e+00 6.30339866e-01 7.50000000e-01] [5.00000000e-01 1.30339866e-01 7.50000000e-01] [2.83593553e-01 1.19207088e-01 9.58915144e-01] [7.16406447e-01 1.19207088e-01 5.41084856e-01] [7.83593553e-01 6.19207088e-01 9.58915144e-01] [2.16406447e-01 6.19207088e-01 5.41084856e-01] [7.16406447e-01 8.80792912e-01 4.10848561e-02] [2.83593553e-01 8.80792912e-01 4.58915144e-01] [2.16406447e-01 3.80792912e-01 4.10848561e-02] [7.83593553e-01 3.80792912e-01 4.58915144e-01] [3.10186978e-01 1.12653498e-01 3.26950269e-01] [6.89813022e-01 1.12653498e-01 1.73049731e-01] [8.10186978e-01 6.12653498e-01 3.26950269e-01] [1.89813022e-01 6.12653498e-01 1.73049731e-01] [6.89813022e-01 8.87346502e-01 6.73049731e-01] [3.10186978e-01 8.87346502e-01 8.26950269e-01] [1.89813022e-01 3.87346502e-01 6.73049731e-01] [8.10186978e-01 3.87346502e-01 8.26950269e-01] [9.97628556e-01 2.10886697e-01 4.85915403e-01] [2.37144448e-03 2.10886697e-01 1.40845967e-02] [4.97628556e-01 7.10886697e-01 4.85915403e-01] [5.02371444e-01 7.10886697e-01 1.40845967e-02] [2.37144448e-03 7.89113303e-01 5.14084597e-01] [9.97628556e-01 7.89113303e-01 9.85915403e-01] [5.02371444e-01 2.89113303e-01 5.14084597e-01] [4.97628556e-01 2.89113303e-01 9.85915403e-01] [1.47070855e-01 1.06284570e-01 7.44197807e-02] [8.52929145e-01 1.06284570e-01 4.25580219e-01] [6.47070855e-01 6.06284570e-01 7.44197807e-02] [3.52929145e-01 6.06284570e-01 4.25580219e-01] [8.52929145e-01 8.93715430e-01 9.25580219e-01] [1.47070855e-01 8.93715430e-01 5.74419781e-01] [3.52929145e-01 3.93715430e-01 9.25580219e-01] [6.47070855e-01 3.93715430e-01 5.74419781e-01] [5.08656678e-01 1.61498277e-01 5.37575756e-01] [4.91343322e-01 1.61498277e-01 9.62424244e-01] [8.65667848e-03 6.61498277e-01 5.37575756e-01] [9.91343322e-01 6.61498277e-01 9.62424244e-01] [4.91343322e-01 8.38501723e-01 4.62424244e-01] [5.08656678e-01 8.38501723e-01 3.75757563e-02] [9.91343322e-01 3.38501723e-01 4.62424244e-01] [8.65667848e-03 3.38501723e-01 3.75757563e-02]] cellpar = Cell([[7.31860341415875, 6.568337002290199e-20, 0.051386655954066454], [1.5055400120167037e-19, 12.382350374059449, 7.730326155968602e-18], [-3.652948289729322, 3.842853534079524e-18, 6.1825363049620075]]) forces = [[-5.31970223e-26 6.40152510e-25 9.65634763e-27] [-5.91397366e-26 3.20076255e-25 -2.04749699e-26] [ 5.31970223e-26 -1.28030502e-24 -9.65634763e-27] [ 4.73364241e-26 9.60228766e-25 4.04518222e-26] [ 4.35609230e-29 3.58267869e-09 2.23667349e-27] [ 4.35609230e-29 3.58267869e-09 2.23667349e-27] [-4.35609230e-29 -3.58267869e-09 -2.23667349e-27] [-4.35609230e-29 -3.58267869e-09 -2.23667349e-27] [-1.12311975e-09 -4.63432145e-09 -4.80387627e-09] [ 1.12311975e-09 -4.63432145e-09 4.80387627e-09] [-1.12311975e-09 -4.63432145e-09 -4.80387627e-09] [ 1.12311975e-09 -4.63432145e-09 4.80387627e-09] [ 1.12311975e-09 4.63432145e-09 4.80387627e-09] [-1.12311975e-09 4.63432145e-09 -4.80387627e-09] [ 1.12311975e-09 4.63432145e-09 4.80387627e-09] [-1.12311975e-09 4.63432145e-09 -4.80387627e-09] [-2.67434068e-09 -2.92173499e-09 5.05474168e-09] [ 2.67434068e-09 -2.92173499e-09 -5.05474168e-09] [-2.67434068e-09 -2.92173499e-09 5.05474168e-09] [ 2.67434068e-09 -2.92173499e-09 -5.05474168e-09] [ 2.67434068e-09 2.92173499e-09 -5.05474168e-09] [-2.67434068e-09 2.92173499e-09 5.05474168e-09] [ 2.67434068e-09 2.92173499e-09 -5.05474168e-09] [-2.67434068e-09 2.92173499e-09 5.05474168e-09] [ 8.58271569e-09 1.63056235e-09 3.57214964e-09] [-8.58271569e-09 1.63056235e-09 -3.57214964e-09] [ 8.58271569e-09 1.63056235e-09 3.57214964e-09] [-8.58271569e-09 1.63056235e-09 -3.57214964e-09] [-8.58271569e-09 -1.63056235e-09 -3.57214964e-09] [ 8.58271569e-09 -1.63056235e-09 3.57214964e-09] [-8.58271569e-09 -1.63056235e-09 -3.57214964e-09] [ 8.58271569e-09 -1.63056235e-09 3.57214964e-09] [ 2.26429232e-09 -4.93013516e-09 -2.14592986e-09] [-2.26429232e-09 -4.93013516e-09 2.14592986e-09] [ 2.26429232e-09 -4.93013516e-09 -2.14592986e-09] [-2.26429232e-09 -4.93013516e-09 2.14592986e-09] [-2.26429232e-09 4.93013516e-09 2.14592986e-09] [ 2.26429232e-09 4.93013516e-09 -2.14592986e-09] [-2.26429232e-09 4.93013516e-09 2.14592986e-09] [ 2.26429232e-09 4.93013516e-09 -2.14592986e-09] [-1.04301020e-09 1.27194766e-09 7.73651173e-10] [ 1.04301020e-09 1.27194766e-09 -7.73651173e-10] [-1.04301020e-09 1.27194766e-09 7.73651173e-10] [ 1.04301020e-09 1.27194766e-09 -7.73651173e-10] [ 1.04301020e-09 -1.27194766e-09 -7.73651173e-10] [-1.04301020e-09 -1.27194766e-09 7.73651173e-10] [ 1.04301020e-09 -1.27194766e-09 -7.73651173e-10] [-1.04301020e-09 -1.27194766e-09 7.73651173e-10]] stress = [-4.50435496e-10 -4.48295847e-10 -4.47878369e-10 -4.46170908e-26 -6.47435245e-11 -6.45761043e-27] energy per atom = -6.484276594876768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0