element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB5C2_mP32_14_e_5e_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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1958', '1.6879013', '0.93842241', '146.3641', '0.032693616', '0.67039333', '0.87476066', '0.42286251', '0.89964008', '0.26626314', '0.38655197', '0.84841446', '0.47775237', '0.70625843', '0.80498563', '0.6294418', '0.1915338', '0.016053929', '0.89329428', '0.21334186', '0.89730901', '0.80550157', '0.55491019', '0.86946591', '0.52189095', '0.28446661', '0.94042815', '0.9861721'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.96730638 0.67039333 0.15793296] [0.57713749 0.89964008 0.15659937] [0.61344803 0.84841446 0.9087996 ] [0.29374157 0.80498563 0.07681663] [0.8084662 0.01605393 0.29823952] [0.78665814 0.89730901 0.40784029] [0.44508981 0.86946591 0.03301924] [0.71553339 0.94042815 0.29829451]] spacegroup = 14 cell = [[4.058, 0, 0], [0, 12.1458, 0], [1.2674483162433, 0, 6.6326866393379]] ========================================= Step Time Energy fmax BFGS: 0 16:06:34 -105.966977 4.021227 BFGS: 1 16:06:34 -108.844365 2.979477 BFGS: 2 16:06:35 -111.073406 1.941211 BFGS: 3 16:06:35 -111.848597 2.143974 BFGS: 4 16:06:35 -112.092647 0.688460 BFGS: 5 16:06:35 -112.168459 0.534921 BFGS: 6 16:06:35 -112.267569 0.579707 BFGS: 7 16:06:35 -112.389743 0.560809 BFGS: 8 16:06:35 -112.406480 0.317192 BFGS: 9 16:06:35 -112.416639 0.206444 BFGS: 10 16:06:35 -112.422940 0.134533 BFGS: 11 16:06:35 -112.428365 0.134334 BFGS: 12 16:06:35 -112.435717 0.172136 BFGS: 13 16:06:35 -112.446769 0.204924 BFGS: 14 16:06:35 -112.458038 0.163155 BFGS: 15 16:06:35 -112.466094 0.118738 BFGS: 16 16:06:35 -112.471403 0.117665 BFGS: 17 16:06:35 -112.475711 0.125269 BFGS: 18 16:06:35 -112.481345 0.145776 BFGS: 19 16:06:35 -112.487192 0.158051 BFGS: 20 16:06:35 -112.491607 0.104607 BFGS: 21 16:06:36 -112.494927 0.096615 BFGS: 22 16:06:36 -112.498852 0.109024 BFGS: 23 16:06:36 -112.506252 0.171190 BFGS: 24 16:06:36 -112.519637 0.256854 BFGS: 25 16:06:36 -112.533939 0.252846 BFGS: 26 16:06:36 -112.547130 0.160756 BFGS: 27 16:06:36 -112.553985 0.111512 BFGS: 28 16:06:36 -112.557491 0.107317 BFGS: 29 16:06:36 -112.560644 0.094612 BFGS: 30 16:06:36 -112.562849 0.075953 BFGS: 31 16:06:36 -112.565671 0.078336 BFGS: 32 16:06:36 -112.568052 0.077829 BFGS: 33 16:06:37 -112.570172 0.072126 BFGS: 34 16:06:37 -112.572335 0.080985 BFGS: 35 16:06:37 -112.575611 0.090799 BFGS: 36 16:06:37 -112.580815 0.120192 BFGS: 37 16:06:37 -112.586734 0.153051 BFGS: 38 16:06:37 -112.591354 0.132458 BFGS: 39 16:06:37 -112.594929 0.096947 BFGS: 40 16:06:37 -112.597134 0.094034 BFGS: 41 16:06:37 -112.599089 0.083380 BFGS: 42 16:06:37 -112.601218 0.086871 BFGS: 43 16:06:37 -112.603648 0.086461 BFGS: 44 16:06:37 -112.606773 0.111913 BFGS: 45 16:06:37 -112.610263 0.102394 BFGS: 46 16:06:37 -112.612616 0.073803 BFGS: 47 16:06:37 -112.613671 0.047880 BFGS: 48 16:06:37 -112.614499 0.046888 BFGS: 49 16:06:38 -112.615840 0.083809 BFGS: 50 16:06:38 -112.618544 0.122753 BFGS: 51 16:06:38 -112.623611 0.149889 BFGS: 52 16:06:38 -112.629312 0.143987 BFGS: 53 16:06:38 -112.634215 0.121081 BFGS: 54 16:06:38 -112.637869 0.076306 BFGS: 55 16:06:38 -112.639514 0.047200 BFGS: 56 16:06:38 -112.639980 0.050378 BFGS: 57 16:06:38 -112.640751 0.051345 BFGS: 58 16:06:39 -112.641831 0.068756 BFGS: 59 16:06:39 -112.643920 0.094965 BFGS: 60 16:06:39 -112.646642 0.129576 BFGS: 61 16:06:39 -112.648652 0.064549 BFGS: 62 16:06:39 -112.651666 0.133154 BFGS: 63 16:06:39 -112.652484 0.027216 BFGS: 64 16:06:39 -112.653242 0.015693 BFGS: 65 16:06:39 -112.653630 0.019991 BFGS: 66 16:06:39 -112.653737 0.018337 BFGS: 67 16:06:39 -112.653936 0.015203 BFGS: 68 16:06:39 -112.654117 0.018928 BFGS: 69 16:06:39 -112.654539 0.035769 BFGS: 70 16:06:39 -112.655197 0.053210 BFGS: 71 16:06:39 -112.656187 0.074315 BFGS: 72 16:06:39 -112.657137 0.064853 BFGS: 73 16:06:40 -112.657754 0.038912 BFGS: 74 16:06:40 -112.657979 0.016775 BFGS: 75 16:06:40 -112.658040 0.016378 BFGS: 76 16:06:40 -112.658105 0.018180 BFGS: 77 16:06:40 -112.658244 0.024235 BFGS: 78 16:06:40 -112.658533 0.035038 BFGS: 79 16:06:40 -112.659050 0.045340 BFGS: 80 16:06:40 -112.659632 0.039115 BFGS: 81 16:06:40 -112.659960 0.023713 BFGS: 82 16:06:40 -112.660050 0.021657 BFGS: 83 16:06:40 -112.660083 0.021319 BFGS: 84 16:06:40 -112.660150 0.021022 BFGS: 85 16:06:41 -112.660303 0.028972 BFGS: 86 16:06:41 -112.660658 0.047648 BFGS: 87 16:06:41 -112.661346 0.063936 BFGS: 88 16:06:41 -112.662042 0.060332 BFGS: 89 16:06:41 -112.662632 0.042721 BFGS: 90 16:06:41 -112.663024 0.015414 BFGS: 91 16:06:41 -112.663104 0.016161 BFGS: 92 16:06:41 -112.663146 0.016415 BFGS: 93 16:06:41 -112.663230 0.020888 BFGS: 94 16:06:41 -112.663414 0.034080 BFGS: 95 16:06:41 -112.663863 0.052883 BFGS: 96 16:06:41 -112.664728 0.069594 BFGS: 97 16:06:41 -112.665523 0.071833 BFGS: 98 16:06:41 -112.666292 0.065304 BFGS: 99 16:06:42 -112.666998 0.053022 BFGS: 100 16:06:42 -112.667556 0.035353 BFGS: 101 16:06:42 -112.667883 0.013963 BFGS: 102 16:06:42 -112.667931 0.010286 BFGS: 103 16:06:42 -112.667949 0.010534 BFGS: 104 16:06:42 -112.668000 0.011192 BFGS: 105 16:06:42 -112.668073 0.010937 BFGS: 106 16:06:42 -112.668208 0.015512 BFGS: 107 16:06:42 -112.668347 0.009912 BFGS: 108 16:06:42 -112.668413 0.007623 BFGS: 109 16:06:42 -112.668425 0.006551 BFGS: 110 16:06:43 -112.668428 0.006151 BFGS: 111 16:06:43 -112.668432 0.005969 BFGS: 112 16:06:43 -112.668444 0.006403 BFGS: 113 16:06:43 -112.668473 0.007114 BFGS: 114 16:06:43 -112.668537 0.011993 BFGS: 115 16:06:43 -112.668661 0.016940 BFGS: 116 16:06:43 -112.668829 0.017212 BFGS: 117 16:06:43 -112.668950 0.010906 BFGS: 118 16:06:44 -112.668991 0.007278 BFGS: 119 16:06:44 -112.669007 0.007494 BFGS: 120 16:06:44 -112.669030 0.007380 BFGS: 121 16:06:44 -112.669086 0.009487 BFGS: 122 16:06:44 -112.669209 0.015263 BFGS: 123 16:06:44 -112.669426 0.019693 BFGS: 124 16:06:44 -112.669620 0.017462 BFGS: 125 16:06:44 -112.669759 0.010583 BFGS: 126 16:06:45 -112.669812 0.002698 BFGS: 127 16:06:45 -112.669815 0.002192 BFGS: 128 16:06:45 -112.669816 0.002207 BFGS: 129 16:06:45 -112.669817 0.002215 BFGS: 130 16:06:45 -112.669819 0.002220 BFGS: 131 16:06:45 -112.669824 0.003483 BFGS: 132 16:06:45 -112.669835 0.005980 BFGS: 133 16:06:46 -112.669858 0.008929 BFGS: 134 16:06:46 -112.669894 0.010481 BFGS: 135 16:06:46 -112.669928 0.007881 BFGS: 136 16:06:46 -112.669941 0.002884 BFGS: 137 16:06:46 -112.669942 0.000394 BFGS: 138 16:06:46 -112.669942 0.000192 BFGS: 139 16:06:46 -112.669942 0.000121 BFGS: 140 16:06:47 -112.669942 0.000038 BFGS: 141 16:06:47 -112.669942 0.000036 BFGS: 142 16:06:47 -112.669942 0.000033 BFGS: 143 16:06:47 -112.669942 0.000053 BFGS: 144 16:06:47 -112.669942 0.000095 BFGS: 145 16:06:48 -112.669942 0.000156 BFGS: 146 16:06:48 -112.669942 0.000249 BFGS: 147 16:06:48 -112.669942 0.000344 BFGS: 148 16:06:48 -112.669941 0.000361 BFGS: 149 16:06:48 -112.669941 0.000225 BFGS: 150 16:06:48 -112.669941 0.000064 BFGS: 151 16:06:48 -112.669941 0.000007 BFGS: 152 16:06:48 -112.669941 0.000001 BFGS: 153 16:06:49 -112.669941 0.000001 BFGS: 154 16:06:49 -112.669941 0.000000 BFGS: 155 16:06:49 -112.669941 0.000000 BFGS: 156 16:06:49 -112.669941 0.000000 BFGS: 157 16:06:49 -112.669941 0.000000 BFGS: 158 16:06:49 -112.669941 0.000000 BFGS: 159 16:06:49 -112.669941 0.000000 BFGS: 160 16:06:49 -112.669941 0.000000 BFGS: 161 16:06:50 -112.669941 0.000000 BFGS: 162 16:06:50 -112.669941 0.000000 BFGS: 163 16:06:50 -112.669941 0.000000 BFGS: 164 16:06:50 -112.669941 0.000000 BFGS: 165 16:06:50 -112.669941 0.000000 BFGS: 166 16:06:50 -112.669941 0.000000 BFGS: 167 16:06:50 -112.669941 0.000000 BFGS: 168 16:06:51 -112.669941 0.000000 BFGS: 169 16:06:51 -112.669941 0.000000 BFGS: 170 16:06:51 -112.669941 0.000000 BFGS: 171 16:06:51 -112.669941 0.000000 BFGS: 172 16:06:51 -112.669941 0.000000 BFGS: 173 16:06:51 -112.669941 0.000000 BFGS: 174 16:06:51 -112.669941 0.000000 BFGS: 175 16:06:51 -112.669941 0.000000 BFGS: 176 16:06:52 -112.669941 0.000000 BFGS: 177 16:06:52 -112.669941 0.000000 BFGS: 178 16:06:52 -112.669941 0.000000 BFGS: 179 16:06:52 -112.669941 0.000000 BFGS: 180 16:06:52 -112.669941 0.000000 Minimization converged after 180 steps. Maximum force component: 4.5278582619959995e-09 eV/Angstrom Maximum stress component: 8.341280205822797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0787178 0.66599708 0.1225115 ] [0.9212822 0.16599708 0.3774885 ] [0.9212822 0.33400292 0.8774885 ] [0.0787178 0.83400292 0.6225115 ] [0.63478497 0.88510214 0.12415938] [0.36521503 0.38510214 0.37584062] [0.36521503 0.11489786 0.87584062] [0.63478497 0.61489786 0.62415938] [0.735772 0.83716051 0.86921217] [0.264228 0.33716051 0.63078783] [0.264228 0.16283949 0.13078783] [0.735772 0.66283949 0.36921217] [0.389175 0.78243797 0.04831539] [0.610825 0.28243797 0.45168461] [0.610825 0.21756203 0.95168461] [0.389175 0.71756203 0.54831539] [0.80968984 0.01390468 0.30905715] [0.19031016 0.51390468 0.19094285] [0.19031016 0.98609532 0.69094285] [0.80968984 0.48609532 0.80905715] [0.88680543 0.89463777 0.40054028] [0.11319457 0.39463777 0.09945972] [0.11319457 0.10536223 0.59945972] [0.88680543 0.60536223 0.90054028] [0.52447546 0.86073022 0.9976453 ] [0.47552454 0.36073022 0.5023547 ] [0.47552454 0.13926978 0.0023547 ] [0.52447546 0.63926978 0.4976453 ] [0.77981155 0.93140206 0.29606537] [0.22018845 0.43140206 0.20393463] [0.22018845 0.06859794 0.70393463] [0.77981155 0.56859794 0.79606537]] cellpar = Cell([[4.29282263439289, -3.4231058782817707e-19, 0.08674237367142687], [-4.735113713129735e-19, 12.379229079741808, 7.621855115359443e-18], [1.4756337305979403, 4.052505461910188e-18, 6.61519575698028]]) forces = [[-4.52785826e-09 -1.43430661e-09 4.39691253e-09] [ 4.52785826e-09 -1.43430661e-09 -4.39691253e-09] [ 4.52785826e-09 1.43430661e-09 -4.39691253e-09] [-4.52785826e-09 1.43430661e-09 4.39691253e-09] [-1.20699007e-09 -9.38535225e-10 -7.99479729e-10] [ 1.20699007e-09 -9.38535225e-10 7.99479729e-10] [ 1.20699007e-09 9.38535225e-10 7.99479729e-10] [-1.20699007e-09 9.38535225e-10 -7.99479729e-10] [ 1.03889550e-09 -3.19591046e-11 -3.67648877e-09] [-1.03889550e-09 -3.19591046e-11 3.67648877e-09] [-1.03889550e-09 3.19591046e-11 3.67648877e-09] [ 1.03889550e-09 3.19591046e-11 -3.67648877e-09] [ 7.43565933e-10 -5.95862830e-10 -5.95446273e-10] [-7.43565933e-10 -5.95862830e-10 5.95446273e-10] [-7.43565933e-10 5.95862830e-10 5.95446273e-10] [ 7.43565933e-10 5.95862830e-10 -5.95446273e-10] [ 4.47754903e-10 1.48573813e-09 6.69287719e-10] [-4.47754903e-10 1.48573813e-09 -6.69287719e-10] [-4.47754903e-10 -1.48573813e-09 -6.69287719e-10] [ 4.47754903e-10 -1.48573813e-09 6.69287719e-10] [ 1.45372285e-10 -3.20445281e-10 6.16944151e-10] [-1.45372285e-10 -3.20445281e-10 -6.16944151e-10] [-1.45372285e-10 3.20445281e-10 -6.16944151e-10] [ 1.45372285e-10 3.20445281e-10 6.16944151e-10] [ 4.02224231e-09 2.78961993e-09 3.86445975e-10] [-4.02224231e-09 2.78961993e-09 -3.86445975e-10] [-4.02224231e-09 -2.78961993e-09 -3.86445975e-10] [ 4.02224231e-09 -2.78961993e-09 3.86445975e-10] [-1.08866702e-09 -1.12781934e-09 -1.34099528e-09] [ 1.08866702e-09 -1.12781934e-09 1.34099528e-09] [ 1.08866702e-09 1.12781934e-09 1.34099528e-09] [-1.08866702e-09 1.12781934e-09 -1.34099528e-09]] stress = [ 4.20570266e-11 -7.48818545e-11 8.34128021e-11 -3.11617758e-30 -3.55518660e-11 2.38289252e-29] energy per atom = -3.4937725283749166 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0