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 10:58:40 -105.966977 4.0212 BFGS: 1 10:58:40 -108.844365 2.9795 BFGS: 2 10:58:40 -111.073406 1.9412 BFGS: 3 10:58:40 -111.848597 2.1440 BFGS: 4 10:58:40 -112.092647 0.6885 BFGS: 5 10:58:40 -112.168459 0.5349 BFGS: 6 10:58:40 -112.267569 0.5797 BFGS: 7 10:58:41 -112.389743 0.5608 BFGS: 8 10:58:41 -112.406480 0.3172 BFGS: 9 10:58:41 -112.416639 0.2064 BFGS: 10 10:58:41 -112.422940 0.1345 BFGS: 11 10:58:41 -112.428365 0.1343 BFGS: 12 10:58:41 -112.435717 0.1721 BFGS: 13 10:58:41 -112.446769 0.2049 BFGS: 14 10:58:41 -112.458038 0.1632 BFGS: 15 10:58:41 -112.466094 0.1187 BFGS: 16 10:58:41 -112.471403 0.1177 BFGS: 17 10:58:41 -112.475711 0.1253 BFGS: 18 10:58:41 -112.481345 0.1458 BFGS: 19 10:58:41 -112.487192 0.1581 BFGS: 20 10:58:41 -112.491607 0.1046 BFGS: 21 10:58:41 -112.494927 0.0966 BFGS: 22 10:58:41 -112.498852 0.1090 BFGS: 23 10:58:41 -112.506252 0.1712 BFGS: 24 10:58:41 -112.519637 0.2569 BFGS: 25 10:58:41 -112.533939 0.2528 BFGS: 26 10:58:42 -112.547130 0.1608 BFGS: 27 10:58:42 -112.553985 0.1115 BFGS: 28 10:58:42 -112.557491 0.1073 BFGS: 29 10:58:42 -112.560644 0.0946 BFGS: 30 10:58:42 -112.562849 0.0760 BFGS: 31 10:58:42 -112.565671 0.0783 BFGS: 32 10:58:43 -112.568052 0.0778 BFGS: 33 10:58:43 -112.570172 0.0721 BFGS: 34 10:58:43 -112.572335 0.0810 BFGS: 35 10:58:43 -112.575611 0.0908 BFGS: 36 10:58:44 -112.580815 0.1202 BFGS: 37 10:58:44 -112.586734 0.1531 BFGS: 38 10:58:44 -112.591354 0.1325 BFGS: 39 10:58:45 -112.594929 0.0969 BFGS: 40 10:58:45 -112.597134 0.0940 BFGS: 41 10:58:45 -112.599089 0.0834 BFGS: 42 10:58:45 -112.601218 0.0869 BFGS: 43 10:58:46 -112.603648 0.0865 BFGS: 44 10:58:46 -112.606773 0.1119 BFGS: 45 10:58:46 -112.610263 0.1024 BFGS: 46 10:58:46 -112.612616 0.0738 BFGS: 47 10:58:46 -112.613671 0.0479 BFGS: 48 10:58:46 -112.614499 0.0469 BFGS: 49 10:58:46 -112.615840 0.0838 BFGS: 50 10:58:47 -112.618544 0.1228 BFGS: 51 10:58:47 -112.623611 0.1499 BFGS: 52 10:58:47 -112.629312 0.1440 BFGS: 53 10:58:47 -112.634215 0.1211 BFGS: 54 10:58:47 -112.637869 0.0763 BFGS: 55 10:58:48 -112.639514 0.0472 BFGS: 56 10:58:48 -112.639980 0.0504 BFGS: 57 10:58:48 -112.640751 0.0513 BFGS: 58 10:58:48 -112.641831 0.0688 BFGS: 59 10:58:49 -112.643918 0.0948 BFGS: 60 10:58:49 -112.646645 0.1302 BFGS: 61 10:58:49 -112.648638 0.0644 BFGS: 62 10:58:49 -112.651671 0.1295 BFGS: 63 10:58:50 -112.652497 0.0267 BFGS: 64 10:58:50 -112.653259 0.0160 BFGS: 65 10:58:50 -112.653628 0.0199 BFGS: 66 10:58:50 -112.653737 0.0186 BFGS: 67 10:58:51 -112.653932 0.0155 BFGS: 68 10:58:51 -112.654114 0.0183 BFGS: 69 10:58:51 -112.654534 0.0364 BFGS: 70 10:58:52 -112.655186 0.0534 BFGS: 71 10:58:52 -112.656173 0.0747 BFGS: 72 10:58:52 -112.657126 0.0644 BFGS: 73 10:58:53 -112.657747 0.0393 BFGS: 74 10:58:53 -112.657976 0.0170 BFGS: 75 10:58:53 -112.658039 0.0164 BFGS: 76 10:58:54 -112.658102 0.0179 BFGS: 77 10:58:54 -112.658239 0.0234 BFGS: 78 10:58:54 -112.658525 0.0338 BFGS: 79 10:58:55 -112.659039 0.0442 BFGS: 80 10:58:55 -112.659624 0.0383 BFGS: 81 10:58:56 -112.659958 0.0241 BFGS: 82 10:58:56 -112.660049 0.0217 BFGS: 83 10:58:57 -112.660082 0.0213 BFGS: 84 10:58:57 -112.660148 0.0208 BFGS: 85 10:58:57 -112.660300 0.0285 BFGS: 86 10:58:57 -112.660654 0.0470 BFGS: 87 10:58:58 -112.661338 0.0632 BFGS: 88 10:58:58 -112.662036 0.0599 BFGS: 89 10:58:59 -112.662629 0.0425 BFGS: 90 10:58:59 -112.663023 0.0154 BFGS: 91 10:58:59 -112.663103 0.0162 BFGS: 92 10:58:59 -112.663146 0.0164 BFGS: 93 10:59:00 -112.663229 0.0208 BFGS: 94 10:59:00 -112.663412 0.0341 BFGS: 95 10:59:00 -112.663858 0.0529 BFGS: 96 10:59:01 -112.664733 0.0702 BFGS: 97 10:59:01 -112.665528 0.0722 BFGS: 98 10:59:02 -112.666297 0.0656 BFGS: 99 10:59:02 -112.666998 0.0531 BFGS: 100 10:59:03 -112.667553 0.0355 BFGS: 101 10:59:03 -112.667878 0.0142 BFGS: 102 10:59:03 -112.667930 0.0104 BFGS: 103 10:59:04 -112.667948 0.0105 BFGS: 104 10:59:04 -112.668003 0.0109 BFGS: 105 10:59:04 -112.668080 0.0118 BFGS: 106 10:59:05 -112.668217 0.0181 BFGS: 107 10:59:05 -112.668349 0.0105 BFGS: 108 10:59:05 -112.668413 0.0078 BFGS: 109 10:59:05 -112.668425 0.0064 BFGS: 110 10:59:06 -112.668428 0.0061 BFGS: 111 10:59:06 -112.668432 0.0059 BFGS: 112 10:59:07 -112.668444 0.0062 BFGS: 113 10:59:07 -112.668472 0.0070 BFGS: 114 10:59:08 -112.668539 0.0114 BFGS: 115 10:59:08 -112.668664 0.0152 BFGS: 116 10:59:09 -112.668832 0.0145 BFGS: 117 10:59:09 -112.668949 0.0094 BFGS: 118 10:59:10 -112.668990 0.0074 BFGS: 119 10:59:10 -112.669006 0.0073 BFGS: 120 10:59:11 -112.669030 0.0071 BFGS: 121 10:59:11 -112.669088 0.0103 BFGS: 122 10:59:11 -112.669214 0.0151 BFGS: 123 10:59:11 -112.669434 0.0178 BFGS: 124 10:59:12 -112.669628 0.0153 BFGS: 125 10:59:12 -112.669765 0.0091 BFGS: 126 10:59:13 -112.669812 0.0025 BFGS: 127 10:59:13 -112.669815 0.0022 BFGS: 128 10:59:14 -112.669816 0.0022 BFGS: 129 10:59:14 -112.669817 0.0022 BFGS: 130 10:59:15 -112.669819 0.0022 BFGS: 131 10:59:15 -112.669824 0.0035 BFGS: 132 10:59:16 -112.669835 0.0061 BFGS: 133 10:59:16 -112.669858 0.0091 BFGS: 134 10:59:17 -112.669894 0.0108 BFGS: 135 10:59:17 -112.669928 0.0081 BFGS: 136 10:59:17 -112.669941 0.0030 BFGS: 137 10:59:17 -112.669942 0.0004 BFGS: 138 10:59:18 -112.669942 0.0002 BFGS: 139 10:59:18 -112.669942 0.0001 BFGS: 140 10:59:19 -112.669942 0.0000 BFGS: 141 10:59:19 -112.669942 0.0000 BFGS: 142 10:59:20 -112.669942 0.0000 BFGS: 143 10:59:20 -112.669942 0.0001 BFGS: 144 10:59:20 -112.669942 0.0001 BFGS: 145 10:59:21 -112.669942 0.0002 BFGS: 146 10:59:22 -112.669942 0.0003 BFGS: 147 10:59:22 -112.669942 0.0004 BFGS: 148 10:59:23 -112.669941 0.0004 BFGS: 149 10:59:24 -112.669941 0.0003 BFGS: 150 10:59:24 -112.669941 0.0001 BFGS: 151 10:59:25 -112.669941 0.0000 BFGS: 152 10:59:25 -112.669941 0.0000 BFGS: 153 10:59:25 -112.669941 0.0000 BFGS: 154 10:59:26 -112.669941 0.0000 BFGS: 155 10:59:27 -112.669941 0.0000 BFGS: 156 10:59:27 -112.669941 0.0000 BFGS: 157 10:59:28 -112.669941 0.0000 BFGS: 158 10:59:28 -112.669941 0.0000 BFGS: 159 10:59:28 -112.669941 0.0000 BFGS: 160 10:59:29 -112.669941 0.0000 BFGS: 161 10:59:30 -112.669941 0.0000 BFGS: 162 10:59:30 -112.669941 0.0000 BFGS: 163 10:59:31 -112.669941 0.0000 BFGS: 164 10:59:31 -112.669941 0.0000 BFGS: 165 10:59:32 -112.669941 0.0000 Minimization converged after 165 steps. Maximum force component: 6.3817166061378525e-09 eV/Angstrom Maximum stress component: 5.449633688236822e-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([[4.292822629400097, -2.462579340222816e-18, 0.08674239649794593], [-6.938868730808195e-18, 12.37922908158553, 2.6819994901427245e-18], [1.4756336946549815, 5.500933345424455e-19, 6.615195769796735]]) forces = [[-3.54756006e-10 -8.29279856e-10 5.81471762e-10] [ 3.54756006e-10 -8.29279856e-10 -5.81471762e-10] [ 3.54756006e-10 8.29279856e-10 -5.81471762e-10] [-3.54756006e-10 8.29279856e-10 5.81471762e-10] [ 1.44946791e-09 -5.72229935e-10 -8.33468553e-10] [-1.44946791e-09 -5.72229935e-10 8.33468553e-10] [-1.44946791e-09 5.72229935e-10 8.33468553e-10] [ 1.44946791e-09 5.72229935e-10 -8.33468553e-10] [ 4.16415995e-09 -1.70740051e-09 -4.77126038e-09] [-4.16415995e-09 -1.70740051e-09 4.77126038e-09] [-4.16415995e-09 1.70740051e-09 4.77126038e-09] [ 4.16415995e-09 1.70740051e-09 -4.77126038e-09] [ 1.20287403e-09 2.17576452e-09 -1.92800817e-09] [-1.20287403e-09 2.17576452e-09 1.92800817e-09] [-1.20287403e-09 -2.17576452e-09 1.92800817e-09] [ 1.20287403e-09 -2.17576452e-09 -1.92800817e-09] [ 3.59236637e-10 -1.03742367e-09 2.55287509e-10] [-3.59236637e-10 -1.03742367e-09 -2.55287509e-10] [-3.59236637e-10 1.03742367e-09 -2.55287509e-10] [ 3.59236637e-10 1.03742367e-09 2.55287509e-10] [ 1.47587549e-09 -1.95337533e-09 2.48754556e-09] [-1.47587549e-09 -1.95337533e-09 -2.48754556e-09] [-1.47587549e-09 1.95337533e-09 -2.48754556e-09] [ 1.47587549e-09 1.95337533e-09 2.48754556e-09] [-5.58665136e-09 -8.22436753e-11 6.38171661e-09] [ 5.58665136e-09 -8.22436753e-11 -6.38171661e-09] [ 5.58665136e-09 8.22436753e-11 -6.38171661e-09] [-5.58665136e-09 8.22436753e-11 6.38171661e-09] [-2.05483449e-09 4.37270521e-09 -2.70698919e-09] [ 2.05483449e-09 4.37270521e-09 2.70698919e-09] [ 2.05483449e-09 -4.37270521e-09 2.70698919e-09] [-2.05483449e-09 -4.37270521e-09 -2.70698919e-09]] stress = [-3.69456706e-11 5.44963369e-11 -7.66697708e-12 3.05715227e-29 7.19796492e-12 -2.60429943e-28] energy per atom = -3.4937725283782757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0