element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -315.591019 0.987782 BFGS: 1 16:10:07 -315.850495 0.781636 BFGS: 2 16:10:07 -316.313388 0.331395 BFGS: 3 16:10:08 -316.346600 0.280463 BFGS: 4 16:10:08 -316.359591 0.288067 BFGS: 5 16:10:08 -316.368039 0.293426 BFGS: 6 16:10:08 -316.398916 0.301940 BFGS: 7 16:10:08 -316.432467 0.368615 BFGS: 8 16:10:08 -316.466926 0.392542 BFGS: 9 16:10:08 -316.501412 0.378352 BFGS: 10 16:10:08 -316.534633 0.340252 BFGS: 11 16:10:08 -316.565664 0.287848 BFGS: 12 16:10:08 -316.596337 0.228401 BFGS: 13 16:10:08 -316.623214 0.193848 BFGS: 14 16:10:08 -316.647610 0.186299 BFGS: 15 16:10:08 -316.670344 0.202509 BFGS: 16 16:10:08 -316.691936 0.212203 BFGS: 17 16:10:08 -316.712876 0.214797 BFGS: 18 16:10:08 -316.733601 0.209654 BFGS: 19 16:10:08 -316.754507 0.195639 BFGS: 20 16:10:08 -316.775960 0.170860 BFGS: 21 16:10:08 -316.798364 0.131546 BFGS: 22 16:10:08 -316.822482 0.120874 BFGS: 23 16:10:09 -316.837546 0.106573 BFGS: 24 16:10:09 -316.850232 0.117081 BFGS: 25 16:10:09 -316.876150 0.165571 BFGS: 26 16:10:09 -316.874074 0.146303 BFGS: 27 16:10:09 -316.891196 0.133808 BFGS: 28 16:10:09 -316.910790 0.090446 BFGS: 29 16:10:09 -316.926313 0.064682 BFGS: 30 16:10:09 -316.938033 0.046254 BFGS: 31 16:10:09 -316.940871 0.038260 BFGS: 32 16:10:09 -316.939251 0.029003 BFGS: 33 16:10:09 -316.939005 0.027354 BFGS: 34 16:10:09 -316.938834 0.039993 BFGS: 35 16:10:09 -316.940128 0.041503 BFGS: 36 16:10:09 -316.911403 0.136093 BFGS: 37 16:10:09 -316.940498 0.042812 BFGS: 38 16:10:09 -316.941501 0.041389 BFGS: 39 16:10:09 -316.944997 0.053519 BFGS: 40 16:10:09 -316.945781 0.081155 BFGS: 41 16:10:09 -316.946057 0.155496 BFGS: 42 16:10:09 -316.943456 0.184241 BFGS: 43 16:10:09 -316.941411 0.154387 BFGS: 44 16:10:09 -316.935438 0.118597 BFGS: 45 16:10:09 -316.940136 0.109069 BFGS: 46 16:10:09 -316.942789 0.113464 BFGS: 47 16:10:09 -316.944599 0.107332 BFGS: 48 16:10:10 -316.945979 0.098582 BFGS: 49 16:10:10 -316.946919 0.094032 BFGS: 50 16:10:10 -316.947570 0.099040 BFGS: 51 16:10:10 -316.947462 0.104409 BFGS: 52 16:10:10 -316.953975 0.116509 BFGS: 53 16:10:10 -316.955304 0.123462 BFGS: 54 16:10:10 -316.955734 0.129733 BFGS: 55 16:10:10 -316.956318 0.136734 BFGS: 56 16:10:10 -316.957017 0.144773 BFGS: 57 16:10:10 -316.957735 0.153930 BFGS: 58 16:10:11 -316.958666 0.164464 BFGS: 59 16:10:11 -316.959917 0.175609 BFGS: 60 16:10:12 -316.961656 0.186443 BFGS: 61 16:10:12 -316.964690 0.314236 BFGS: 62 16:10:13 -316.968015 0.317549 BFGS: 63 16:10:13 -316.972447 0.318851 BFGS: 64 16:10:13 -316.977384 0.323193 BFGS: 65 16:10:14 -316.982484 0.333239 BFGS: 66 16:10:14 -316.987696 0.342979 BFGS: 67 16:10:14 -316.995274 0.349231 BFGS: 68 16:10:15 -317.012778 0.350644 BFGS: 69 16:10:15 -317.036361 0.343440 BFGS: 70 16:10:16 -317.048988 0.346800 BFGS: 71 16:10:16 -317.058185 0.353611 BFGS: 72 16:10:16 -317.066599 0.361955 BFGS: 73 16:10:16 -317.074537 0.369899 BFGS: 74 16:10:16 -317.081845 0.378846 BFGS: 75 16:10:17 -317.088325 0.389941 BFGS: 76 16:10:17 -317.093636 0.404247 BFGS: 77 16:10:17 -317.099114 0.420908 BFGS: 78 16:10:17 -317.105154 0.439289 BFGS: 79 16:10:17 -317.112979 0.461705 BFGS: 80 16:10:17 -317.278732 5.911184 BFGS: 81 16:10:17 -317.326716 2.538173 BFGS: 82 16:10:17 -317.349768 2.550989 BFGS: 83 16:10:17 -317.375722 2.460555 BFGS: 84 16:10:17 -317.400779 2.264166 BFGS: 85 16:10:18 -317.423031 1.973396 BFGS: 86 16:10:18 -317.441894 1.622575 BFGS: 87 16:10:18 -317.457845 1.258369 BFGS: 88 16:10:18 -317.471701 0.927493 BFGS: 89 16:10:18 -317.484440 0.657742 BFGS: 90 16:10:18 -317.497089 0.548303 BFGS: 91 16:10:18 -317.510502 0.531059 BFGS: 92 16:10:18 -317.525193 0.508714 BFGS: 93 16:10:18 -317.541287 0.480886 BFGS: 94 16:10:19 -317.558571 0.447410 BFGS: 95 16:10:19 -317.576652 0.408258 BFGS: 96 16:10:19 -317.595295 0.363258 BFGS: 97 16:10:19 -317.618289 0.311400 BFGS: 98 16:10:19 -317.634329 0.306754 BFGS: 99 16:10:19 -317.649576 0.279227 BFGS: 100 16:10:19 -317.664208 0.301616 BFGS: 101 16:10:19 -317.667603 0.248304 BFGS: 102 16:10:19 -317.667146 0.262524 BFGS: 103 16:10:19 -317.665953 0.270227 BFGS: 104 16:10:19 -317.665003 0.273899 BFGS: 105 16:10:19 -317.664743 0.273211 BFGS: 106 16:10:19 -317.665205 0.271039 BFGS: 107 16:10:19 -317.666081 0.268640 BFGS: 108 16:10:20 -317.666889 0.268141 BFGS: 109 16:10:20 -317.668454 0.267593 BFGS: 110 16:10:20 -317.668475 0.269141 BFGS: 111 16:10:20 -317.668550 0.270739 BFGS: 112 16:10:20 -317.668727 0.274978 BFGS: 113 16:10:20 -317.668897 0.278418 BFGS: 114 16:10:20 -317.669352 0.284549 BFGS: 115 16:10:20 -317.670311 0.291015 BFGS: 116 16:10:20 -317.672046 0.293453 BFGS: 117 16:10:20 -317.674280 0.290398 BFGS: 118 16:10:20 -317.676974 0.283018 BFGS: 119 16:10:20 -317.679981 0.271981 BFGS: 120 16:10:20 -317.683100 0.267849 BFGS: 121 16:10:20 -317.686082 0.261713 BFGS: 122 16:10:21 -317.688615 0.243902 BFGS: 123 16:10:21 -317.690312 0.211450 BFGS: 124 16:10:21 -317.691095 0.193375 BFGS: 125 16:10:21 -317.691336 0.173952 BFGS: 126 16:10:21 -317.690241 0.151631 BFGS: 127 16:10:21 -317.688851 0.141141 BFGS: 128 16:10:21 -317.688420 0.141025 BFGS: 129 16:10:21 -317.687933 0.143843 BFGS: 130 16:10:21 -317.687960 0.145428 BFGS: 131 16:10:21 -317.688079 0.146343 BFGS: 132 16:10:22 -317.688155 0.146358 BFGS: 133 16:10:22 -317.688217 0.146083 BFGS: 134 16:10:22 -317.688231 0.145886 BFGS: 135 16:10:22 -317.688236 0.145624 BFGS: 136 16:10:22 -317.688230 0.145625 BFGS: 137 16:10:22 -317.688220 0.145676 BFGS: 138 16:10:22 -317.688218 0.145702 BFGS: 139 16:10:23 -317.688213 0.145774 BFGS: 140 16:10:23 -317.688210 0.145816 BFGS: 141 16:10:23 -317.688202 0.145934 BFGS: 142 16:10:23 -317.688193 0.146094 BFGS: 143 16:10:24 -317.688176 0.146369 BFGS: 144 16:10:24 -317.688151 0.146797 BFGS: 145 16:10:24 -317.688112 0.147485 BFGS: 146 16:10:24 -317.688055 0.148561 BFGS: 147 16:10:24 -317.687978 0.150222 BFGS: 148 16:10:24 -317.687895 0.152690 BFGS: 149 16:10:25 -317.687868 0.156098 BFGS: 150 16:10:25 -317.688097 0.160027 BFGS: 151 16:10:25 -317.689134 0.197273 BFGS: 152 16:10:25 -317.691364 0.270291 BFGS: 153 16:10:25 -317.694835 0.312296 BFGS: 154 16:10:25 -317.699470 0.323270 BFGS: 155 16:10:25 -317.704984 0.300996 BFGS: 156 16:10:25 -317.711701 0.237494 BFGS: 157 16:10:25 -317.715124 0.162699 BFGS: 158 16:10:26 -317.715845 0.069692 BFGS: 159 16:10:26 -317.716347 0.038540 BFGS: 160 16:10:26 -317.717029 0.003093 BFGS: 161 16:10:26 -317.717121 0.001408 BFGS: 162 16:10:26 -317.717158 0.000742 BFGS: 163 16:10:26 -317.717160 0.000297 BFGS: 164 16:10:26 -317.717159 0.000051 BFGS: 165 16:10:27 -317.717159 0.000009 BFGS: 166 16:10:27 -317.717159 0.000001 BFGS: 167 16:10:27 -317.717159 0.000000 BFGS: 168 16:10:27 -317.717159 0.000000 BFGS: 169 16:10:27 -317.717159 0.000000 BFGS: 170 16:10:27 -317.717159 0.000000 Minimization converged after 170 steps. Maximum force component: 6.465271413286833e-09 eV/Angstrom Maximum stress component: 4.016160478175519e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.33058498e-01 3.33058498e-01 0.00000000e+00] [1.66941502e-01 6.66941502e-01 0.00000000e+00] [3.33058498e-01 1.66941502e-01 1.19724437e-32] [6.66941502e-01 8.33058498e-01 6.08124127e-33] [8.33058498e-01 6.66941502e-01 5.00000000e-01] [1.66941502e-01 3.33058498e-01 5.00000000e-01] [3.33058498e-01 8.33058498e-01 5.00000000e-01] [6.66941502e-01 1.66941502e-01 5.00000000e-01] [8.44406192e-01 8.44406192e-01 2.50000000e-01] [1.55593808e-01 1.55593808e-01 2.50000000e-01] [8.44406192e-01 1.55593808e-01 7.50000000e-01] [1.55593808e-01 8.44406192e-01 7.50000000e-01] [3.44406192e-01 3.44406192e-01 7.50000000e-01] [6.55593808e-01 6.55593808e-01 7.50000000e-01] [3.44406192e-01 6.55593808e-01 2.50000000e-01] [6.55593808e-01 3.44406192e-01 2.50000000e-01] [1.73273318e-01 5.97710801e-02 5.49754930e-01] [8.26726682e-01 9.40228920e-01 5.49754930e-01] [5.97710801e-02 8.26726682e-01 4.50245070e-01] [9.40228920e-01 1.73273318e-01 4.50245070e-01] [1.73273318e-01 9.40228920e-01 4.97549302e-02] [8.26726682e-01 5.97710801e-02 4.97549302e-02] [5.97710801e-02 1.73273318e-01 9.50245070e-01] [9.40228920e-01 8.26726682e-01 9.50245070e-01] [6.73273318e-01 5.59771080e-01 4.97549302e-02] [3.26726682e-01 4.40228920e-01 4.97549302e-02] [5.59771080e-01 3.26726682e-01 9.50245070e-01] [4.40228920e-01 6.73273318e-01 9.50245070e-01] [6.73273318e-01 4.40228920e-01 5.49754930e-01] [3.26726682e-01 5.59771080e-01 5.49754930e-01] [5.59771080e-01 6.73273318e-01 4.50245070e-01] [4.40228920e-01 3.26726682e-01 4.50245070e-01] [6.08947069e-01 3.17999272e-01 4.35940323e-01] [3.91052931e-01 6.82000728e-01 4.35940323e-01] [3.17999272e-01 3.91052931e-01 5.64059677e-01] [6.82000728e-01 6.08947069e-01 5.64059677e-01] [6.08947069e-01 6.82000728e-01 9.35940323e-01] [3.91052931e-01 3.17999272e-01 9.35940323e-01] [3.17999272e-01 6.08947069e-01 6.40596768e-02] [6.82000728e-01 3.91052931e-01 6.40596768e-02] [1.08947069e-01 8.17999272e-01 9.35940323e-01] [8.91052931e-01 1.82000728e-01 9.35940323e-01] [8.17999272e-01 8.91052931e-01 6.40596768e-02] [1.82000728e-01 1.08947069e-01 6.40596768e-02] [1.08947069e-01 1.82000728e-01 4.35940323e-01] [8.91052931e-01 8.17999272e-01 4.35940323e-01] [8.17999272e-01 1.08947069e-01 5.64059677e-01] [1.82000728e-01 8.91052931e-01 5.64059677e-01]] cellpar = Cell([[9.4007612560882, -8.26851213514819e-37, -1.0241299591516965e-37], [-1.2480730504418956e-36, 9.400761256088217, -4.650676980469123e-17], [-1.0170103995672286e-35, -1.6760855278116823e-15, 8.10752351370605]]) forces = [[-3.94409668e-10 -3.94409668e-10 1.94959621e-27] [ 3.94409668e-10 3.94409668e-10 -1.94879675e-27] [-3.94409668e-10 3.94409668e-10 -1.94959621e-27] [ 3.94409668e-10 -3.94409668e-10 1.95119514e-27] [-3.94409668e-10 3.94409668e-10 -1.94479943e-27] [ 3.94409668e-10 -3.94409668e-10 1.95119514e-27] [-3.94409668e-10 -3.94409668e-10 1.95279406e-27] [ 3.94409668e-10 3.94409668e-10 -1.94799728e-27] [-7.94159687e-10 -7.94159687e-10 3.93520538e-27] [ 7.94159687e-10 7.94159687e-10 -3.92960914e-27] [-7.94159687e-10 7.94159687e-10 -3.93520538e-27] [ 7.94159687e-10 -7.94159687e-10 3.93200753e-27] [-7.94159687e-10 -7.94159687e-10 3.94160109e-27] [ 7.94159687e-10 7.94159687e-10 -3.92241396e-27] [-7.94159687e-10 7.94159687e-10 -3.93680431e-27] [ 7.94159687e-10 -7.94159687e-10 3.93520538e-27] [ 2.06030634e-09 -2.75527397e-09 1.17445524e-09] [-2.06030634e-09 2.75527397e-09 1.17445524e-09] [-2.75527397e-09 -2.06030634e-09 -1.17445524e-09] [ 2.75527397e-09 2.06030634e-09 -1.17445524e-09] [ 2.06030634e-09 2.75527397e-09 1.17445524e-09] [-2.06030634e-09 -2.75527397e-09 1.17445524e-09] [-2.75527397e-09 2.06030634e-09 -1.17445524e-09] [ 2.75527397e-09 -2.06030634e-09 -1.17445524e-09] [ 2.06030634e-09 -2.75527397e-09 1.17445524e-09] [-2.06030634e-09 2.75527397e-09 1.17445524e-09] [-2.75527397e-09 -2.06030634e-09 -1.17445524e-09] [ 2.75527397e-09 2.06030634e-09 -1.17445524e-09] [ 2.06030634e-09 2.75527397e-09 1.17445524e-09] [-2.06030634e-09 -2.75527397e-09 1.17445524e-09] [-2.75527397e-09 2.06030634e-09 -1.17445524e-09] [ 2.75527397e-09 -2.06030634e-09 -1.17445524e-09] [-6.46527141e-09 3.56135736e-09 -2.60262734e-09] [ 6.46527141e-09 -3.56135736e-09 -2.60262734e-09] [ 3.56135736e-09 6.46527141e-09 2.60262734e-09] [-3.56135736e-09 -6.46527141e-09 2.60262734e-09] [-6.46527141e-09 -3.56135736e-09 -2.60262734e-09] [ 6.46527141e-09 3.56135736e-09 -2.60262734e-09] [ 3.56135736e-09 -6.46527141e-09 2.60262734e-09] [-3.56135736e-09 6.46527141e-09 2.60262734e-09] [-6.46527141e-09 3.56135736e-09 -2.60262734e-09] [ 6.46527141e-09 -3.56135736e-09 -2.60262734e-09] [ 3.56135736e-09 6.46527141e-09 2.60262734e-09] [-3.56135736e-09 -6.46527141e-09 2.60262734e-09] [-6.46527141e-09 -3.56135736e-09 -2.60262734e-09] [ 6.46527141e-09 3.56135736e-09 -2.60262734e-09] [ 3.56135736e-09 -6.46527141e-09 2.60262734e-09] [-3.56135736e-09 6.46527141e-09 2.60262734e-09]] stress = [-4.01616048e-11 -4.01616048e-11 1.64385290e-12 -4.77153392e-27 -8.28016861e-32 2.53896319e-47] energy per atom = -6.523094372664538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0