element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB4CD2_mP32_14_e_4e_e_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: ['7.051', '1.4419799', '0.93592398', '123.6053', '0.29618034', '0.88609473', '0.086937759', '0.77467072', '0.58932952', '0.55362428', '0.6380802', '0.70144734', '0.57420715', '0.38177099', '0.47639998', '0.13240753', '0.25295819', '0.53859439', '0.86977426', '0.027512084', '0.8319069', '0.57427812', '0.79163604', '0.67941093', '0.61844507', '0.23175291', '0.50916341', '0.99870802'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'Na', 'O', 'O'] representative atom coordinates = [[0.70381966 0.88609473 0.20924258] [0.22532928 0.58932952 0.22104644] [0.3619198 0.70144734 0.06387305] [0.61822901 0.47639998 0.24936346] [0.74704181 0.53859439 0.38318393] [0.97248792 0.8319069 0.45323396] [0.20836396 0.67941093 0.17319097] [0.76824709 0.50916341 0.23304489]] spacegroup = 14 cell = [[6.4621, 0, 0], [0, 10.1674, 0], [2.7538940802715, 0, 5.9971249807425]] ========================================= Step Time Energy fmax BFGS: 0 10:56:12 -110.418765 3.1887 BFGS: 1 10:56:12 -111.248398 3.3471 BFGS: 2 10:56:12 -112.068077 2.7778 BFGS: 3 10:56:12 -112.608626 1.4368 BFGS: 4 10:56:13 -112.845678 1.3735 BFGS: 5 10:56:14 -113.048275 1.0192 BFGS: 6 10:56:14 -113.209096 0.5088 BFGS: 7 10:56:14 -113.246408 0.4380 BFGS: 8 10:56:15 -113.307062 0.6318 BFGS: 9 10:56:15 -113.367677 0.7872 BFGS: 10 10:56:15 -113.439628 0.8335 BFGS: 11 10:56:15 -113.515875 0.8276 BFGS: 12 10:56:15 -113.593845 0.7980 BFGS: 13 10:56:16 -113.671410 0.7559 BFGS: 14 10:56:16 -113.746976 0.7075 BFGS: 15 10:56:16 -113.819512 0.6562 BFGS: 16 10:56:16 -113.888419 0.6038 BFGS: 17 10:56:16 -113.953464 0.5511 BFGS: 18 10:56:17 -114.014560 0.4987 BFGS: 19 10:56:17 -114.071774 0.4467 BFGS: 20 10:56:17 -114.125249 0.3951 BFGS: 21 10:56:17 -114.175176 0.3598 BFGS: 22 10:56:18 -114.221787 0.3542 BFGS: 23 10:56:18 -114.265340 0.3547 BFGS: 24 10:56:18 -114.306117 0.3531 BFGS: 25 10:56:19 -114.344411 0.3494 BFGS: 26 10:56:19 -114.380521 0.3436 BFGS: 27 10:56:20 -114.414735 0.3356 BFGS: 28 10:56:20 -114.447324 0.3256 BFGS: 29 10:56:20 -114.478529 0.3138 BFGS: 30 10:56:20 -114.508557 0.3001 BFGS: 31 10:56:21 -114.537579 0.2917 BFGS: 32 10:56:21 -114.565728 0.2900 BFGS: 33 10:56:21 -114.593103 0.2870 BFGS: 34 10:56:22 -114.619775 0.2826 BFGS: 35 10:56:22 -114.645791 0.2770 BFGS: 36 10:56:22 -114.671177 0.2701 BFGS: 37 10:56:23 -114.695947 0.2622 BFGS: 38 10:56:23 -114.720104 0.2585 BFGS: 39 10:56:23 -114.743645 0.2552 BFGS: 40 10:56:24 -114.766565 0.2504 BFGS: 41 10:56:24 -114.788861 0.2517 BFGS: 42 10:56:24 -114.810530 0.2506 BFGS: 43 10:56:25 -114.831576 0.2471 BFGS: 44 10:56:25 -114.852014 0.2415 BFGS: 45 10:56:25 -114.871846 0.2340 BFGS: 46 10:56:26 -114.891105 0.2273 BFGS: 47 10:56:26 -114.909723 0.2307 BFGS: 48 10:56:26 -114.927949 0.2339 BFGS: 49 10:56:26 -114.945722 0.2372 BFGS: 50 10:56:27 -114.963104 0.2404 BFGS: 51 10:56:27 -114.980172 0.2436 BFGS: 52 10:56:27 -114.996992 0.2468 BFGS: 53 10:56:27 -115.013564 0.2501 BFGS: 54 10:56:28 -115.029993 0.2533 BFGS: 55 10:56:28 -115.046366 0.2568 BFGS: 56 10:56:28 -115.062739 0.2606 BFGS: 57 10:56:29 -115.079166 0.2725 BFGS: 58 10:56:29 -115.095693 0.3008 BFGS: 59 10:56:29 -115.112360 0.3284 BFGS: 60 10:56:30 -115.129208 0.3533 BFGS: 61 10:56:30 -115.146293 0.3724 BFGS: 62 10:56:30 -115.163725 0.3814 BFGS: 63 10:56:31 -115.181738 0.3752 BFGS: 64 10:56:31 -115.200807 0.3478 BFGS: 65 10:56:32 -115.221959 0.3116 BFGS: 66 10:56:32 -115.247556 0.2984 BFGS: 67 10:56:32 -115.282160 0.2542 BFGS: 68 10:56:33 -115.333998 0.1967 BFGS: 69 10:56:33 -115.360457 0.1845 BFGS: 70 10:56:33 -115.380696 0.1812 BFGS: 71 10:56:34 -115.400015 0.1850 BFGS: 72 10:56:34 -115.418580 0.1992 BFGS: 73 10:56:35 -115.435202 0.1946 BFGS: 74 10:56:35 -115.449956 0.1803 BFGS: 75 10:56:35 -115.461734 0.1767 BFGS: 76 10:56:36 -115.473744 0.1632 BFGS: 77 10:56:37 -115.487122 0.2179 BFGS: 78 10:56:37 -115.500525 0.3217 BFGS: 79 10:56:37 -115.517529 0.3569 BFGS: 80 10:56:38 -115.531420 0.2710 BFGS: 81 10:56:38 -115.540107 0.1973 BFGS: 82 10:56:39 -115.547690 0.1947 BFGS: 83 10:56:39 -115.556470 0.2173 BFGS: 84 10:56:40 -115.568369 0.2067 BFGS: 85 10:56:40 -115.580362 0.1737 BFGS: 86 10:56:41 -115.587645 0.1926 BFGS: 87 10:56:41 -115.593048 0.1521 BFGS: 88 10:56:42 -115.597398 0.1272 BFGS: 89 10:56:42 -115.603649 0.1087 BFGS: 90 10:56:42 -115.609912 0.1266 BFGS: 91 10:56:43 -115.615948 0.1374 BFGS: 92 10:56:43 -115.620985 0.1380 BFGS: 93 10:56:43 -115.624840 0.1286 BFGS: 94 10:56:44 -115.627639 0.1083 BFGS: 95 10:56:44 -115.629810 0.0946 BFGS: 96 10:56:44 -115.631857 0.1157 BFGS: 97 10:56:45 -115.635380 0.1178 BFGS: 98 10:56:45 -115.639593 0.1346 BFGS: 99 10:56:45 -115.643886 0.1055 BFGS: 100 10:56:45 -115.646861 0.0758 BFGS: 101 10:56:46 -115.648863 0.0666 BFGS: 102 10:56:46 -115.650951 0.0748 BFGS: 103 10:56:46 -115.654085 0.1061 BFGS: 104 10:56:47 -115.661072 0.1659 BFGS: 105 10:56:47 -115.668701 0.1875 BFGS: 106 10:56:47 -115.676500 0.1798 BFGS: 107 10:56:48 -115.684253 0.1460 BFGS: 108 10:56:48 -115.691060 0.0904 BFGS: 109 10:56:49 -115.695062 0.0570 BFGS: 110 10:56:49 -115.695607 0.0510 BFGS: 111 10:56:49 -115.695944 0.0361 BFGS: 112 10:56:50 -115.696548 0.0485 BFGS: 113 10:56:50 -115.697511 0.0572 BFGS: 114 10:56:50 -115.698712 0.0618 BFGS: 115 10:56:51 -115.700253 0.0812 BFGS: 116 10:56:51 -115.701917 0.0849 BFGS: 117 10:56:51 -115.703319 0.0643 BFGS: 118 10:56:52 -115.704169 0.0333 BFGS: 119 10:56:52 -115.704633 0.0288 BFGS: 120 10:56:52 -115.704923 0.0309 BFGS: 121 10:56:53 -115.705204 0.0332 BFGS: 122 10:56:53 -115.705501 0.0357 BFGS: 123 10:56:54 -115.705778 0.0367 BFGS: 124 10:56:54 -115.706051 0.0361 BFGS: 125 10:56:54 -115.706389 0.0340 BFGS: 126 10:56:55 -115.706877 0.0338 BFGS: 127 10:56:55 -115.707579 0.0428 BFGS: 128 10:56:56 -115.708513 0.0445 BFGS: 129 10:56:56 -115.709606 0.0547 BFGS: 130 10:56:56 -115.710641 0.0436 BFGS: 131 10:56:57 -115.711419 0.0296 BFGS: 132 10:56:57 -115.711839 0.0246 BFGS: 133 10:56:58 -115.712099 0.0251 BFGS: 134 10:56:58 -115.712513 0.0285 BFGS: 135 10:56:58 -115.713361 0.0399 BFGS: 136 10:56:59 -115.714960 0.0607 BFGS: 137 10:56:59 -115.716526 0.0639 BFGS: 138 10:56:59 -115.717919 0.0524 BFGS: 139 10:57:00 -115.718956 0.0315 BFGS: 140 10:57:00 -115.719304 0.0177 BFGS: 141 10:57:00 -115.719388 0.0189 BFGS: 142 10:57:01 -115.719565 0.0242 BFGS: 143 10:57:01 -115.719868 0.0278 BFGS: 144 10:57:01 -115.720539 0.0302 BFGS: 145 10:57:02 -115.721320 0.0273 BFGS: 146 10:57:02 -115.721850 0.0139 BFGS: 147 10:57:02 -115.722014 0.0125 BFGS: 148 10:57:03 -115.722066 0.0131 BFGS: 149 10:57:03 -115.722141 0.0140 BFGS: 150 10:57:03 -115.722300 0.0154 BFGS: 151 10:57:04 -115.722654 0.0247 BFGS: 152 10:57:04 -115.723334 0.0435 BFGS: 153 10:57:04 -115.724154 0.0568 BFGS: 154 10:57:05 -115.725129 0.0650 BFGS: 155 10:57:05 -115.726242 0.0676 BFGS: 156 10:57:05 -115.727454 0.0622 BFGS: 157 10:57:06 -115.728591 0.0432 BFGS: 158 10:57:06 -115.729043 0.0178 BFGS: 159 10:57:06 -115.729137 0.0132 BFGS: 160 10:57:07 -115.729208 0.0129 BFGS: 161 10:57:07 -115.729234 0.0130 BFGS: 162 10:57:07 -115.729328 0.0148 BFGS: 163 10:57:07 -115.729478 0.0173 BFGS: 164 10:57:08 -115.729752 0.0191 BFGS: 165 10:57:08 -115.730018 0.0130 BFGS: 166 10:57:08 -115.730159 0.0100 BFGS: 167 10:57:09 -115.730196 0.0091 BFGS: 168 10:57:09 -115.730212 0.0095 BFGS: 169 10:57:09 -115.730243 0.0106 BFGS: 170 10:57:10 -115.730318 0.0115 BFGS: 171 10:57:10 -115.730494 0.0143 BFGS: 172 10:57:11 -115.730846 0.0190 BFGS: 173 10:57:11 -115.731358 0.0191 BFGS: 174 10:57:11 -115.731766 0.0136 BFGS: 175 10:57:12 -115.731917 0.0106 BFGS: 176 10:57:12 -115.731956 0.0112 BFGS: 177 10:57:13 -115.731993 0.0116 BFGS: 178 10:57:13 -115.732092 0.0124 BFGS: 179 10:57:13 -115.732319 0.0158 BFGS: 180 10:57:14 -115.732835 0.0255 BFGS: 181 10:57:14 -115.733412 0.0293 BFGS: 182 10:57:14 -115.733974 0.0294 BFGS: 183 10:57:15 -115.734497 0.0260 BFGS: 184 10:57:15 -115.734926 0.0209 BFGS: 185 10:57:15 -115.735201 0.0125 BFGS: 186 10:57:16 -115.735275 0.0052 BFGS: 187 10:57:16 -115.735280 0.0029 BFGS: 188 10:57:16 -115.735285 0.0027 BFGS: 189 10:57:17 -115.735288 0.0069 BFGS: 190 10:57:17 -115.735299 0.0096 BFGS: 191 10:57:17 -115.735336 0.0172 BFGS: 192 10:57:18 -115.735417 0.0252 BFGS: 193 10:57:18 -115.735582 0.0326 BFGS: 194 10:57:18 -115.735797 0.0303 BFGS: 195 10:57:19 -115.735983 0.0194 BFGS: 196 10:57:19 -115.736040 0.0060 BFGS: 197 10:57:19 -115.736048 0.0032 BFGS: 198 10:57:20 -115.736048 0.0013 BFGS: 199 10:57:20 -115.736047 0.0011 BFGS: 200 10:57:20 -115.736047 0.0010 BFGS: 201 10:57:21 -115.736047 0.0010 BFGS: 202 10:57:21 -115.736047 0.0010 BFGS: 203 10:57:21 -115.736046 0.0011 BFGS: 204 10:57:22 -115.736046 0.0014 BFGS: 205 10:57:22 -115.736048 0.0023 BFGS: 206 10:57:22 -115.736052 0.0034 BFGS: 207 10:57:23 -115.736061 0.0036 BFGS: 208 10:57:23 -115.736070 0.0024 BFGS: 209 10:57:23 -115.736076 0.0007 BFGS: 210 10:57:23 -115.736077 0.0001 BFGS: 211 10:57:24 -115.736077 0.0000 BFGS: 212 10:57:24 -115.736077 0.0000 BFGS: 213 10:57:25 -115.736077 0.0000 BFGS: 214 10:57:25 -115.736077 0.0000 BFGS: 215 10:57:25 -115.736077 0.0000 BFGS: 216 10:57:26 -115.736077 0.0000 BFGS: 217 10:57:26 -115.736077 0.0000 BFGS: 218 10:57:26 -115.736077 0.0000 Minimization converged after 218 steps. Maximum force component: 3.801508369384458e-09 eV/Angstrom Maximum stress component: 4.298978654116989e-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', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.68584296 0.96995227 0.16252024] [0.31415704 0.46995227 0.33747976] [0.31415704 0.03004773 0.83747976] [0.68584296 0.53004773 0.66252024] [0.2386989 0.61840694 0.23981358] [0.7613011 0.11840694 0.26018642] [0.7613011 0.38159306 0.76018642] [0.2386989 0.88159306 0.73981358] [0.32223641 0.70558549 0.04650811] [0.67776359 0.20558549 0.45349189] [0.67776359 0.29441451 0.95349189] [0.32223641 0.79441451 0.54650811] [0.62049969 0.51020964 0.25636085] [0.37950031 0.01020964 0.24363915] [0.37950031 0.48979036 0.74363915] [0.62049969 0.98979036 0.75636085] [0.76089872 0.52383549 0.36775818] [0.23910128 0.02383549 0.13224182] [0.23910128 0.47616451 0.63224182] [0.76089872 0.97616451 0.86775818] [0.04938211 0.84010751 0.47472346] [0.95061789 0.34010751 0.02527654] [0.95061789 0.15989249 0.52527654] [0.04938211 0.65989249 0.97472346] [0.20603223 0.6961689 0.18956682] [0.79396777 0.1961689 0.31043318] [0.79396777 0.3038311 0.81043318] [0.20603223 0.8038311 0.68956682] [0.77535304 0.51870443 0.22653608] [0.22464696 0.01870443 0.27346392] [0.22464696 0.48129557 0.77346392] [0.77535304 0.98129557 0.72653608]] cellpar = Cell([[7.22282834075716, -3.4165378408573228e-18, 0.4465858095462353], [-5.134875482528353e-18, 11.319000322763442, 4.253215630731653e-18], [3.4817055410103936, 1.0411299361468774e-18, 6.784963848832644]]) forces = [[ 2.62365378e-09 -7.18913055e-10 -7.13155735e-10] [-2.62365378e-09 -7.18913055e-10 7.13155735e-10] [-2.62365378e-09 7.18913055e-10 7.13155735e-10] [ 2.62365378e-09 7.18913055e-10 -7.13155735e-10] [ 4.99706120e-10 2.08673287e-10 -8.67041821e-10] [-4.99706120e-10 2.08673287e-10 8.67041821e-10] [-4.99706120e-10 -2.08673287e-10 8.67041821e-10] [ 4.99706120e-10 -2.08673287e-10 -8.67041821e-10] [-1.76371938e-09 -1.72444476e-09 8.00131287e-10] [ 1.76371938e-09 -1.72444476e-09 -8.00131287e-10] [ 1.76371938e-09 1.72444476e-09 -8.00131287e-10] [-1.76371938e-09 1.72444476e-09 8.00131287e-10] [ 9.70948123e-11 4.66646764e-10 7.45458951e-10] [-9.70948123e-11 4.66646764e-10 -7.45458951e-10] [-9.70948123e-11 -4.66646764e-10 -7.45458951e-10] [ 9.70948123e-11 -4.66646764e-10 7.45458951e-10] [-1.20558040e-09 -4.28424690e-10 -4.44979118e-10] [ 1.20558040e-09 -4.28424690e-10 4.44979118e-10] [ 1.20558040e-09 4.28424690e-10 4.44979118e-10] [-1.20558040e-09 4.28424690e-10 -4.44979118e-10] [ 1.65867349e-09 -1.48897492e-09 7.05394773e-10] [-1.65867349e-09 -1.48897492e-09 -7.05394773e-10] [-1.65867349e-09 1.48897492e-09 -7.05394773e-10] [ 1.65867349e-09 1.48897492e-09 7.05394773e-10] [-5.03823360e-10 4.66170614e-10 -7.17325880e-10] [ 5.03823360e-10 4.66170614e-10 7.17325880e-10] [ 5.03823360e-10 -4.66170614e-10 7.17325880e-10] [-5.03823360e-10 -4.66170614e-10 -7.17325880e-10] [ 3.80150837e-09 1.20522220e-09 -6.76952459e-10] [-3.80150837e-09 1.20522220e-09 6.76952459e-10] [-3.80150837e-09 -1.20522220e-09 6.76952459e-10] [ 3.80150837e-09 -1.20522220e-09 -6.76952459e-10]] stress = [-1.83023184e-11 1.22727989e-11 1.40379065e-11 2.45221468e-29 4.29897865e-11 -1.59758155e-29] energy per atom = -3.589589289355116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0