element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 13:46:26 -96.940963 26.0869 BFGS: 1 13:46:26 -99.076329 14.6928 BFGS: 2 13:46:26 -100.751125 61.4835 BFGS: 3 13:46:26 -103.756411 15.6216 BFGS: 4 13:46:26 -103.874468 70.8215 BFGS: 5 13:46:26 -104.783247 8.1778 BFGS: 6 13:46:26 -105.812952 6.0498 BFGS: 7 13:46:27 -106.756519 21.2017 BFGS: 8 13:46:27 -107.212796 12.0246 BFGS: 9 13:46:27 -107.968323 16.5481 BFGS: 10 13:46:27 -108.560956 25.0137 BFGS: 11 13:46:27 -108.798628 7.3166 BFGS: 12 13:46:27 -109.456174 15.1139 BFGS: 13 13:46:27 -109.572555 5.3036 BFGS: 14 13:46:27 -109.775857 6.4503 BFGS: 15 13:46:27 -109.945688 11.2450 BFGS: 16 13:46:27 -110.119790 2.3388 BFGS: 17 13:46:27 -110.233852 15.0070 BFGS: 18 13:46:27 -110.345419 5.4957 BFGS: 19 13:46:27 -110.446896 4.0978 BFGS: 20 13:46:27 -110.557586 4.1990 BFGS: 21 13:46:27 -110.653629 2.0523 BFGS: 22 13:46:27 -110.767988 3.5877 BFGS: 23 13:46:27 -110.822805 1.6408 BFGS: 24 13:46:27 -110.892712 1.0547 BFGS: 25 13:46:27 -110.953243 1.3107 BFGS: 26 13:46:28 -110.993196 1.5571 BFGS: 27 13:46:28 -111.039809 1.8568 BFGS: 28 13:46:28 -111.076979 1.1023 BFGS: 29 13:46:28 -111.100886 0.9231 BFGS: 30 13:46:28 -111.120264 1.0829 BFGS: 31 13:46:28 -111.121803 1.8660 BFGS: 32 13:46:28 -111.138636 0.8949 BFGS: 33 13:46:28 -111.146205 0.8503 BFGS: 34 13:46:28 -111.157736 0.8980 BFGS: 35 13:46:28 -111.165441 0.8765 BFGS: 36 13:46:28 -111.174333 0.8568 BFGS: 37 13:46:28 -111.180569 0.6932 BFGS: 38 13:46:28 -111.184638 0.4591 BFGS: 39 13:46:28 -111.188260 0.4458 BFGS: 40 13:46:28 -111.193070 0.3162 BFGS: 41 13:46:28 -111.198751 0.4166 BFGS: 42 13:46:28 -111.203248 0.3359 BFGS: 43 13:46:28 -111.205923 0.3093 BFGS: 44 13:46:28 -111.208043 0.2410 BFGS: 45 13:46:28 -111.209974 0.2527 BFGS: 46 13:46:29 -111.212012 0.2976 BFGS: 47 13:46:29 -111.213319 0.2789 BFGS: 48 13:46:29 -111.215447 0.1851 BFGS: 49 13:46:29 -111.215863 0.1577 BFGS: 50 13:46:29 -111.216501 0.1355 BFGS: 51 13:46:29 -111.216812 0.1350 BFGS: 52 13:46:29 -111.217151 0.1034 BFGS: 53 13:46:29 -111.217335 0.1022 BFGS: 54 13:46:29 -111.217526 0.1159 BFGS: 55 13:46:29 -111.217731 0.1136 BFGS: 56 13:46:30 -111.217950 0.0899 BFGS: 57 13:46:30 -111.218107 0.0672 BFGS: 58 13:46:30 -111.218231 0.0528 BFGS: 59 13:46:31 -111.218438 0.0589 BFGS: 60 13:46:31 -111.218617 0.0551 BFGS: 61 13:46:31 -111.218858 0.0493 BFGS: 62 13:46:31 -111.218994 0.0412 BFGS: 63 13:46:31 -111.219103 0.0510 BFGS: 64 13:46:32 -111.219202 0.0623 BFGS: 65 13:46:32 -111.219298 0.0636 BFGS: 66 13:46:32 -111.219355 0.0518 BFGS: 67 13:46:32 -111.219378 0.0357 BFGS: 68 13:46:32 -111.219380 0.0373 BFGS: 69 13:46:33 -111.219401 0.0430 BFGS: 70 13:46:33 -111.219423 0.0435 BFGS: 71 13:46:33 -111.219439 0.0387 BFGS: 72 13:46:34 -111.219456 0.0383 BFGS: 73 13:46:34 -111.219473 0.0378 BFGS: 74 13:46:34 -111.219486 0.0365 BFGS: 75 13:46:34 -111.219493 0.0372 BFGS: 76 13:46:35 -111.219496 0.0405 BFGS: 77 13:46:35 -111.219496 0.0433 BFGS: 78 13:46:35 -111.219492 0.0436 BFGS: 79 13:46:35 -111.219489 0.0400 BFGS: 80 13:46:36 -111.219490 0.0347 BFGS: 81 13:46:36 -111.219497 0.0293 BFGS: 82 13:46:36 -111.219509 0.0231 BFGS: 83 13:46:36 -111.219523 0.0169 BFGS: 84 13:46:37 -111.219532 0.0146 BFGS: 85 13:46:37 -111.219534 0.0117 BFGS: 86 13:46:37 -111.219532 0.0086 BFGS: 87 13:46:37 -111.219528 0.0053 BFGS: 88 13:46:37 -111.219524 0.0036 BFGS: 89 13:46:38 -111.219523 0.0027 BFGS: 90 13:46:38 -111.219525 0.0026 BFGS: 91 13:46:38 -111.219529 0.0042 BFGS: 92 13:46:38 -111.219535 0.0068 BFGS: 93 13:46:38 -111.219541 0.0090 BFGS: 94 13:46:38 -111.219546 0.0102 BFGS: 95 13:46:38 -111.219548 0.0102 BFGS: 96 13:46:39 -111.219549 0.0093 BFGS: 97 13:46:39 -111.219549 0.0080 BFGS: 98 13:46:39 -111.219549 0.0068 BFGS: 99 13:46:39 -111.219548 0.0059 BFGS: 100 13:46:39 -111.219548 0.0056 BFGS: 101 13:46:39 -111.219548 0.0052 BFGS: 102 13:46:40 -111.219548 0.0048 BFGS: 103 13:46:40 -111.219549 0.0043 BFGS: 104 13:46:40 -111.219549 0.0037 BFGS: 105 13:46:40 -111.219549 0.0031 BFGS: 106 13:46:40 -111.219550 0.0027 BFGS: 107 13:46:41 -111.219550 0.0027 BFGS: 108 13:46:41 -111.219550 0.0022 BFGS: 109 13:46:41 -111.219550 0.0016 BFGS: 110 13:46:41 -111.219550 0.0011 BFGS: 111 13:46:42 -111.219550 0.0008 BFGS: 112 13:46:42 -111.219550 0.0007 BFGS: 113 13:46:42 -111.219550 0.0010 BFGS: 114 13:46:43 -111.219551 0.0017 BFGS: 115 13:46:43 -111.219551 0.0024 BFGS: 116 13:46:43 -111.219551 0.0028 BFGS: 117 13:46:44 -111.219550 0.0029 BFGS: 118 13:46:44 -111.219550 0.0026 BFGS: 119 13:46:44 -111.219550 0.0020 BFGS: 120 13:46:44 -111.219550 0.0015 BFGS: 121 13:46:44 -111.219550 0.0012 BFGS: 122 13:46:45 -111.219550 0.0013 BFGS: 123 13:46:45 -111.219550 0.0014 BFGS: 124 13:46:45 -111.219550 0.0014 BFGS: 125 13:46:45 -111.219550 0.0013 BFGS: 126 13:46:45 -111.219549 0.0012 BFGS: 127 13:46:45 -111.219549 0.0010 BFGS: 128 13:46:45 -111.219549 0.0007 BFGS: 129 13:46:45 -111.219549 0.0005 BFGS: 130 13:46:45 -111.219549 0.0004 BFGS: 131 13:46:45 -111.219549 0.0004 BFGS: 132 13:46:45 -111.219549 0.0003 BFGS: 133 13:46:45 -111.219549 0.0003 BFGS: 134 13:46:45 -111.219549 0.0003 BFGS: 135 13:46:45 -111.219549 0.0003 BFGS: 136 13:46:46 -111.219549 0.0004 BFGS: 137 13:46:46 -111.219549 0.0004 BFGS: 138 13:46:46 -111.219549 0.0004 BFGS: 139 13:46:46 -111.219549 0.0003 BFGS: 140 13:46:46 -111.219549 0.0003 BFGS: 141 13:46:46 -111.219549 0.0003 BFGS: 142 13:46:46 -111.219549 0.0002 BFGS: 143 13:46:46 -111.219549 0.0002 BFGS: 144 13:46:46 -111.219549 0.0002 BFGS: 145 13:46:46 -111.219549 0.0002 BFGS: 146 13:46:46 -111.219549 0.0002 BFGS: 147 13:46:46 -111.219549 0.0002 BFGS: 148 13:46:46 -111.219549 0.0002 BFGS: 149 13:46:46 -111.219549 0.0001 BFGS: 150 13:46:46 -111.219549 0.0001 BFGS: 151 13:46:46 -111.219549 0.0001 BFGS: 152 13:46:46 -111.219549 0.0001 BFGS: 153 13:46:47 -111.219549 0.0001 BFGS: 154 13:46:47 -111.219549 0.0001 BFGS: 155 13:46:47 -111.219549 0.0000 BFGS: 156 13:46:47 -111.219549 0.0000 BFGS: 157 13:46:47 -111.219549 0.0000 BFGS: 158 13:46:47 -111.219549 0.0000 BFGS: 159 13:46:47 -111.219549 0.0000 BFGS: 160 13:46:47 -111.219549 0.0000 BFGS: 161 13:46:47 -111.219549 0.0000 BFGS: 162 13:46:47 -111.219549 0.0000 BFGS: 163 13:46:47 -111.219549 0.0000 BFGS: 164 13:46:47 -111.219549 0.0000 BFGS: 165 13:46:47 -111.219549 0.0000 BFGS: 166 13:46:47 -111.219549 0.0000 BFGS: 167 13:46:47 -111.219549 0.0000 BFGS: 168 13:46:47 -111.219549 0.0000 BFGS: 169 13:46:48 -111.219549 0.0000 BFGS: 170 13:46:48 -111.219549 0.0000 BFGS: 171 13:46:48 -111.219549 0.0000 BFGS: 172 13:46:48 -111.219549 0.0000 BFGS: 173 13:46:48 -111.219549 0.0000 BFGS: 174 13:46:48 -111.219549 0.0000 BFGS: 175 13:46:48 -111.219549 0.0000 BFGS: 176 13:46:48 -111.219549 0.0000 BFGS: 177 13:46:48 -111.219549 0.0000 BFGS: 178 13:46:48 -111.219549 0.0000 BFGS: 179 13:46:48 -111.219549 0.0000 BFGS: 180 13:46:48 -111.219549 0.0000 BFGS: 181 13:46:48 -111.219549 0.0000 BFGS: 182 13:46:48 -111.219549 0.0000 BFGS: 183 13:46:48 -111.219549 0.0000 BFGS: 184 13:46:48 -111.219549 0.0000 BFGS: 185 13:46:49 -111.219549 0.0000 BFGS: 186 13:46:49 -111.219549 0.0000 BFGS: 187 13:46:49 -111.219549 0.0000 BFGS: 188 13:46:49 -111.219549 0.0000 BFGS: 189 13:46:49 -111.219549 0.0000 BFGS: 190 13:46:49 -111.219549 0.0000 BFGS: 191 13:46:49 -111.219549 0.0000 BFGS: 192 13:46:49 -111.219549 0.0000 BFGS: 193 13:46:49 -111.219549 0.0000 BFGS: 194 13:46:49 -111.219549 0.0000 BFGS: 195 13:46:49 -111.219549 0.0000 BFGS: 196 13:46:49 -111.219549 0.0000 BFGS: 197 13:46:49 -111.219549 0.0000 BFGS: 198 13:46:49 -111.219549 0.0000 BFGS: 199 13:46:49 -111.219549 0.0000 BFGS: 200 13:46:49 -111.219549 0.0000 BFGS: 201 13:46:49 -111.219549 0.0000 BFGS: 202 13:46:49 -111.219549 0.0000 BFGS: 203 13:46:49 -111.219549 0.0000 BFGS: 204 13:46:49 -111.219549 0.0000 BFGS: 205 13:46:50 -111.219549 0.0000 BFGS: 206 13:46:50 -111.219549 0.0000 BFGS: 207 13:46:50 -111.219549 0.0000 BFGS: 208 13:46:50 -111.219549 0.0000 BFGS: 209 13:46:50 -111.219549 0.0000 BFGS: 210 13:46:50 -111.219549 0.0000 BFGS: 211 13:46:50 -111.219549 0.0000 BFGS: 212 13:46:50 -111.219549 0.0000 BFGS: 213 13:46:50 -111.219549 0.0000 BFGS: 214 13:46:50 -111.219549 0.0000 BFGS: 215 13:46:50 -111.219549 0.0000 BFGS: 216 13:46:50 -111.219549 0.0000 BFGS: 217 13:46:50 -111.219549 0.0000 BFGS: 218 13:46:50 -111.219549 0.0000 BFGS: 219 13:46:50 -111.219549 0.0000 BFGS: 220 13:46:50 -111.219549 0.0000 BFGS: 221 13:46:50 -111.219549 0.0000 BFGS: 222 13:46:50 -111.219549 0.0000 BFGS: 223 13:46:50 -111.219549 0.0000 BFGS: 224 13:46:50 -111.219549 0.0000 BFGS: 225 13:46:51 -111.219549 0.0000 BFGS: 226 13:46:51 -111.219549 0.0000 BFGS: 227 13:46:51 -111.219549 0.0000 BFGS: 228 13:46:51 -111.219549 0.0000 BFGS: 229 13:46:51 -111.219549 0.0000 BFGS: 230 13:46:51 -111.219549 0.0000 BFGS: 231 13:46:51 -111.219549 0.0000 BFGS: 232 13:46:51 -111.219549 0.0000 BFGS: 233 13:46:51 -111.219549 0.0000 BFGS: 234 13:46:51 -111.219549 0.0000 BFGS: 235 13:46:51 -111.219549 0.0000 BFGS: 236 13:46:51 -111.219549 0.0000 BFGS: 237 13:46:52 -111.219549 0.0000 BFGS: 238 13:46:52 -111.219549 0.0000 BFGS: 239 13:46:52 -111.219549 0.0000 BFGS: 240 13:46:52 -111.219549 0.0000 BFGS: 241 13:46:52 -111.219549 0.0000 BFGS: 242 13:46:52 -111.219549 0.0000 BFGS: 243 13:46:52 -111.219549 0.0000 BFGS: 244 13:46:52 -111.219549 0.0000 BFGS: 245 13:46:52 -111.219549 0.0000 BFGS: 246 13:46:52 -111.219549 0.0000 BFGS: 247 13:46:52 -111.219549 0.0000 BFGS: 248 13:46:52 -111.219549 0.0000 BFGS: 249 13:46:52 -111.219549 0.0000 BFGS: 250 13:46:52 -111.219549 0.0000 BFGS: 251 13:46:52 -111.219549 0.0000 BFGS: 252 13:46:52 -111.219549 0.0000 BFGS: 253 13:46:52 -111.219549 0.0000 BFGS: 254 13:46:52 -111.219549 0.0000 BFGS: 255 13:46:53 -111.219549 0.0000 BFGS: 256 13:46:53 -111.219549 0.0000 BFGS: 257 13:46:53 -111.219549 0.0000 BFGS: 258 13:46:53 -111.219549 0.0000 BFGS: 259 13:46:53 -111.219549 0.0000 BFGS: 260 13:46:53 -111.219549 0.0000 BFGS: 261 13:46:53 -111.219549 0.0000 BFGS: 262 13:46:53 -111.219549 0.0000 Minimization converged after 262 steps. Maximum force component: 6.977390371167385e-09 eV/Angstrom Maximum stress component: 2.4706565021171545e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15456941 0.15292419 0.90018322] [0.56856219 0.95842511 0.51770239] [0.33112411 0.4259934 0.17627306] [0.15997695 0.57534909 0.57564281] [0.67310336 0.54065514 0.84533798] [0.04015455 0.05787456 0.43703137] [0.78133286 0.43524926 0.45313109] [0.40591553 0.20226063 0.66907485] [0.87297978 0.84891561 0.05714899] [0.56560349 0.19798493 0.1064194 ] [0.31048515 0.82315421 0.29809669] [0.48585381 0.74420347 0.96867581] [0.49482165 0.59681987 0.23263344] [0.05535052 0.25158238 0.58312794] [0.3783043 0.14898331 0.18808439] [0.50781541 0.37435648 0.82564672] [0.08620133 0.83611686 0.33934512] [0.62854559 0.8281515 0.82817808]] cellpar = Cell([[6.812521272405309, -0.057255451823895895, 0.012720979185300733], [1.0993980883782357, 5.948069145767603, 0.029418901516491337], [-3.0358054744048215, 2.1973307844222307, 5.0317484624205955]]) forces = [[-5.60493541e-10 3.46745999e-09 -2.76098520e-09] [-1.37076527e-09 -4.41383492e-10 1.72420832e-09] [ 1.85927461e-10 -1.58824834e-10 2.32684894e-09] [ 1.11429707e-09 -1.78182019e-09 -2.46051763e-09] [ 3.00951666e-11 -7.92552674e-10 -8.61049400e-10] [ 9.94750913e-10 -1.02183234e-10 2.84729890e-09] [ 9.00585653e-10 4.62808783e-10 -1.30755216e-09] [ 8.67428106e-10 7.14472400e-10 -9.36952951e-11] [-1.21889917e-09 -4.22796260e-10 1.86520033e-09] [ 5.36959588e-09 -5.86167460e-09 -1.92328858e-10] [-1.55901836e-09 -7.60330758e-10 -2.59162386e-09] [-5.38078118e-09 5.29772357e-09 5.98654877e-10] [-4.58079174e-09 -2.29959416e-09 3.08496698e-09] [-2.20540332e-09 3.78746970e-10 -1.86507114e-09] [ 4.85474542e-09 6.92977741e-09 -2.86331473e-09] [-3.31005388e-09 -6.97739037e-09 1.61844844e-09] [ 2.27133408e-09 -2.88703461e-10 -3.22583596e-10] [ 3.59745986e-09 2.63626438e-09 1.25312919e-09]] stress = [-1.53700531e-10 -2.47065650e-10 -2.44387930e-10 -5.66897337e-11 -3.10295395e-11 1.15700408e-11] energy per atom = -6.082857199267811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0