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 16:03:11 -96.940963 26.086940 BFGS: 1 16:03:12 -99.076329 14.692833 BFGS: 2 16:03:12 -100.751125 61.483488 BFGS: 3 16:03:12 -103.756411 15.621605 BFGS: 4 16:03:12 -103.874467 70.821535 BFGS: 5 16:03:12 -104.783247 8.177800 BFGS: 6 16:03:12 -105.812951 6.049808 BFGS: 7 16:03:12 -106.756519 21.201711 BFGS: 8 16:03:12 -107.212799 12.024448 BFGS: 9 16:03:12 -107.968325 16.548108 BFGS: 10 16:03:12 -108.560958 25.013687 BFGS: 11 16:03:12 -108.798628 7.316592 BFGS: 12 16:03:12 -109.456173 15.114085 BFGS: 13 16:03:12 -109.572549 5.303743 BFGS: 14 16:03:12 -109.775855 6.450236 BFGS: 15 16:03:12 -109.945687 11.244849 BFGS: 16 16:03:12 -110.119789 2.339024 BFGS: 17 16:03:12 -110.233847 15.007756 BFGS: 18 16:03:13 -110.345413 5.496319 BFGS: 19 16:03:13 -110.446879 4.097923 BFGS: 20 16:03:13 -110.557565 4.199562 BFGS: 21 16:03:13 -110.653619 2.051968 BFGS: 22 16:03:13 -110.767975 3.587801 BFGS: 23 16:03:13 -110.822800 1.641728 BFGS: 24 16:03:13 -110.892700 1.054634 BFGS: 25 16:03:13 -110.953233 1.310650 BFGS: 26 16:03:13 -110.993191 1.557013 BFGS: 27 16:03:13 -111.039799 1.856827 BFGS: 28 16:03:13 -111.076975 1.102436 BFGS: 29 16:03:13 -111.100883 0.923141 BFGS: 30 16:03:14 -111.120262 1.082593 BFGS: 31 16:03:14 -111.121799 1.866139 BFGS: 32 16:03:14 -111.138634 0.894917 BFGS: 33 16:03:14 -111.146203 0.850401 BFGS: 34 16:03:14 -111.157735 0.897919 BFGS: 35 16:03:14 -111.165439 0.876613 BFGS: 36 16:03:14 -111.174332 0.856549 BFGS: 37 16:03:14 -111.180568 0.693366 BFGS: 38 16:03:14 -111.184636 0.458690 BFGS: 39 16:03:15 -111.188257 0.446089 BFGS: 40 16:03:15 -111.193067 0.316401 BFGS: 41 16:03:15 -111.198749 0.416509 BFGS: 42 16:03:15 -111.203250 0.336416 BFGS: 43 16:03:16 -111.205923 0.309182 BFGS: 44 16:03:16 -111.208044 0.240998 BFGS: 45 16:03:16 -111.209974 0.252880 BFGS: 46 16:03:16 -111.212013 0.297602 BFGS: 47 16:03:17 -111.213319 0.278989 BFGS: 48 16:03:17 -111.215447 0.184904 BFGS: 49 16:03:17 -111.215863 0.157736 BFGS: 50 16:03:17 -111.216501 0.135505 BFGS: 51 16:03:18 -111.216812 0.134948 BFGS: 52 16:03:18 -111.217151 0.103409 BFGS: 53 16:03:18 -111.217335 0.102215 BFGS: 54 16:03:19 -111.217527 0.115886 BFGS: 55 16:03:19 -111.217731 0.113556 BFGS: 56 16:03:19 -111.217950 0.089821 BFGS: 57 16:03:19 -111.218107 0.067161 BFGS: 58 16:03:20 -111.218231 0.052799 BFGS: 59 16:03:20 -111.218438 0.058800 BFGS: 60 16:03:21 -111.218617 0.055062 BFGS: 61 16:03:21 -111.218858 0.049272 BFGS: 62 16:03:21 -111.218994 0.041233 BFGS: 63 16:03:22 -111.219102 0.051040 BFGS: 64 16:03:22 -111.219202 0.062336 BFGS: 65 16:03:22 -111.219298 0.063652 BFGS: 66 16:03:22 -111.219355 0.051830 BFGS: 67 16:03:23 -111.219378 0.035680 BFGS: 68 16:03:23 -111.219380 0.037262 BFGS: 69 16:03:23 -111.219401 0.043034 BFGS: 70 16:03:24 -111.219423 0.043517 BFGS: 71 16:03:24 -111.219439 0.038705 BFGS: 72 16:03:24 -111.219456 0.038283 BFGS: 73 16:03:24 -111.219473 0.037798 BFGS: 74 16:03:24 -111.219486 0.036546 BFGS: 75 16:03:24 -111.219493 0.037226 BFGS: 76 16:03:24 -111.219496 0.040483 BFGS: 77 16:03:24 -111.219496 0.043281 BFGS: 78 16:03:24 -111.219492 0.043620 BFGS: 79 16:03:24 -111.219489 0.039981 BFGS: 80 16:03:24 -111.219490 0.034675 BFGS: 81 16:03:24 -111.219497 0.029292 BFGS: 82 16:03:24 -111.219509 0.023124 BFGS: 83 16:03:24 -111.219523 0.016855 BFGS: 84 16:03:24 -111.219532 0.014555 BFGS: 85 16:03:24 -111.219534 0.011736 BFGS: 86 16:03:24 -111.219532 0.008645 BFGS: 87 16:03:24 -111.219528 0.005348 BFGS: 88 16:03:24 -111.219524 0.003557 BFGS: 89 16:03:25 -111.219523 0.002678 BFGS: 90 16:03:25 -111.219525 0.002648 BFGS: 91 16:03:25 -111.219529 0.004206 BFGS: 92 16:03:25 -111.219535 0.006779 BFGS: 93 16:03:25 -111.219541 0.009039 BFGS: 94 16:03:25 -111.219546 0.010152 BFGS: 95 16:03:25 -111.219548 0.010158 BFGS: 96 16:03:25 -111.219549 0.009322 BFGS: 97 16:03:25 -111.219549 0.008050 BFGS: 98 16:03:25 -111.219549 0.006760 BFGS: 99 16:03:25 -111.219548 0.005923 BFGS: 100 16:03:25 -111.219548 0.005554 BFGS: 101 16:03:25 -111.219548 0.005180 BFGS: 102 16:03:25 -111.219548 0.004778 BFGS: 103 16:03:25 -111.219549 0.004270 BFGS: 104 16:03:25 -111.219549 0.003659 BFGS: 105 16:03:25 -111.219549 0.003123 BFGS: 106 16:03:25 -111.219550 0.002722 BFGS: 107 16:03:25 -111.219550 0.002689 BFGS: 108 16:03:25 -111.219550 0.002175 BFGS: 109 16:03:25 -111.219550 0.001610 BFGS: 110 16:03:26 -111.219550 0.001131 BFGS: 111 16:03:26 -111.219550 0.000807 BFGS: 112 16:03:26 -111.219550 0.000736 BFGS: 113 16:03:26 -111.219550 0.000998 BFGS: 114 16:03:26 -111.219551 0.001663 BFGS: 115 16:03:26 -111.219551 0.002385 BFGS: 116 16:03:26 -111.219551 0.002842 BFGS: 117 16:03:26 -111.219550 0.002934 BFGS: 118 16:03:26 -111.219550 0.002601 BFGS: 119 16:03:27 -111.219550 0.002005 BFGS: 120 16:03:27 -111.219550 0.001481 BFGS: 121 16:03:27 -111.219550 0.001183 BFGS: 122 16:03:27 -111.219550 0.001289 BFGS: 123 16:03:27 -111.219550 0.001383 BFGS: 124 16:03:27 -111.219550 0.001414 BFGS: 125 16:03:27 -111.219550 0.001341 BFGS: 126 16:03:27 -111.219549 0.001186 BFGS: 127 16:03:27 -111.219549 0.000978 BFGS: 128 16:03:27 -111.219549 0.000740 BFGS: 129 16:03:28 -111.219549 0.000546 BFGS: 130 16:03:28 -111.219549 0.000448 BFGS: 131 16:03:28 -111.219549 0.000362 BFGS: 132 16:03:28 -111.219549 0.000345 BFGS: 133 16:03:28 -111.219549 0.000318 BFGS: 134 16:03:28 -111.219549 0.000294 BFGS: 135 16:03:28 -111.219549 0.000313 BFGS: 136 16:03:28 -111.219549 0.000367 BFGS: 137 16:03:28 -111.219549 0.000381 BFGS: 138 16:03:29 -111.219549 0.000383 BFGS: 139 16:03:29 -111.219549 0.000348 BFGS: 140 16:03:29 -111.219549 0.000297 BFGS: 141 16:03:29 -111.219549 0.000250 BFGS: 142 16:03:29 -111.219549 0.000218 BFGS: 143 16:03:29 -111.219549 0.000208 BFGS: 144 16:03:29 -111.219549 0.000209 BFGS: 145 16:03:29 -111.219549 0.000211 BFGS: 146 16:03:29 -111.219549 0.000206 BFGS: 147 16:03:29 -111.219549 0.000185 BFGS: 148 16:03:29 -111.219549 0.000153 BFGS: 149 16:03:29 -111.219549 0.000128 BFGS: 150 16:03:29 -111.219549 0.000114 BFGS: 151 16:03:29 -111.219549 0.000103 BFGS: 152 16:03:29 -111.219549 0.000090 BFGS: 153 16:03:29 -111.219549 0.000071 BFGS: 154 16:03:29 -111.219549 0.000052 BFGS: 155 16:03:29 -111.219549 0.000041 BFGS: 156 16:03:29 -111.219549 0.000035 BFGS: 157 16:03:29 -111.219549 0.000027 BFGS: 158 16:03:30 -111.219549 0.000024 BFGS: 159 16:03:30 -111.219549 0.000026 BFGS: 160 16:03:30 -111.219549 0.000028 BFGS: 161 16:03:30 -111.219549 0.000028 BFGS: 162 16:03:30 -111.219549 0.000026 BFGS: 163 16:03:30 -111.219549 0.000021 BFGS: 164 16:03:30 -111.219549 0.000019 BFGS: 165 16:03:30 -111.219549 0.000018 BFGS: 166 16:03:30 -111.219549 0.000016 BFGS: 167 16:03:30 -111.219549 0.000011 BFGS: 168 16:03:30 -111.219549 0.000006 BFGS: 169 16:03:30 -111.219549 0.000004 BFGS: 170 16:03:31 -111.219549 0.000003 BFGS: 171 16:03:31 -111.219549 0.000003 BFGS: 172 16:03:31 -111.219549 0.000002 BFGS: 173 16:03:31 -111.219549 0.000002 BFGS: 174 16:03:31 -111.219549 0.000002 BFGS: 175 16:03:31 -111.219549 0.000002 BFGS: 176 16:03:31 -111.219549 0.000002 BFGS: 177 16:03:31 -111.219549 0.000002 BFGS: 178 16:03:31 -111.219549 0.000002 BFGS: 179 16:03:31 -111.219549 0.000001 BFGS: 180 16:03:32 -111.219549 0.000001 BFGS: 181 16:03:32 -111.219549 0.000001 BFGS: 182 16:03:32 -111.219549 0.000001 BFGS: 183 16:03:32 -111.219549 0.000001 BFGS: 184 16:03:32 -111.219549 0.000001 BFGS: 185 16:03:33 -111.219549 0.000001 BFGS: 186 16:03:33 -111.219549 0.000001 BFGS: 187 16:03:33 -111.219549 0.000001 BFGS: 188 16:03:34 -111.219549 0.000001 BFGS: 189 16:03:34 -111.219549 0.000001 BFGS: 190 16:03:34 -111.219549 0.000001 BFGS: 191 16:03:34 -111.219549 0.000001 BFGS: 192 16:03:34 -111.219549 0.000001 BFGS: 193 16:03:35 -111.219549 0.000000 BFGS: 194 16:03:35 -111.219549 0.000000 BFGS: 195 16:03:35 -111.219549 0.000000 BFGS: 196 16:03:35 -111.219549 0.000000 BFGS: 197 16:03:36 -111.219549 0.000000 BFGS: 198 16:03:36 -111.219549 0.000000 BFGS: 199 16:03:36 -111.219549 0.000000 BFGS: 200 16:03:36 -111.219549 0.000000 BFGS: 201 16:03:37 -111.219549 0.000000 BFGS: 202 16:03:37 -111.219549 0.000000 BFGS: 203 16:03:37 -111.219549 0.000000 BFGS: 204 16:03:37 -111.219549 0.000000 BFGS: 205 16:03:38 -111.219549 0.000000 BFGS: 206 16:03:38 -111.219549 0.000000 BFGS: 207 16:03:38 -111.219549 0.000000 BFGS: 208 16:03:38 -111.219549 0.000000 BFGS: 209 16:03:38 -111.219549 0.000000 BFGS: 210 16:03:39 -111.219549 0.000000 BFGS: 211 16:03:39 -111.219549 0.000000 BFGS: 212 16:03:39 -111.219549 0.000000 BFGS: 213 16:03:39 -111.219549 0.000000 BFGS: 214 16:03:40 -111.219549 0.000000 BFGS: 215 16:03:40 -111.219549 0.000000 BFGS: 216 16:03:40 -111.219549 0.000000 BFGS: 217 16:03:40 -111.219549 0.000000 BFGS: 218 16:03:40 -111.219549 0.000000 BFGS: 219 16:03:41 -111.219549 0.000000 BFGS: 220 16:03:41 -111.219549 0.000000 BFGS: 221 16:03:41 -111.219549 0.000000 BFGS: 222 16:03:41 -111.219549 0.000000 BFGS: 223 16:03:42 -111.219549 0.000000 BFGS: 224 16:03:42 -111.219549 0.000000 BFGS: 225 16:03:42 -111.219549 0.000000 BFGS: 226 16:03:42 -111.219549 0.000000 BFGS: 227 16:03:43 -111.219549 0.000000 BFGS: 228 16:03:43 -111.219549 0.000000 BFGS: 229 16:03:43 -111.219549 0.000000 BFGS: 230 16:03:43 -111.219549 0.000000 BFGS: 231 16:03:43 -111.219549 0.000000 BFGS: 232 16:03:44 -111.219549 0.000000 BFGS: 233 16:03:44 -111.219549 0.000000 BFGS: 234 16:03:44 -111.219549 0.000000 BFGS: 235 16:03:44 -111.219549 0.000000 BFGS: 236 16:03:45 -111.219549 0.000000 BFGS: 237 16:03:45 -111.219549 0.000000 BFGS: 238 16:03:45 -111.219549 0.000000 BFGS: 239 16:03:45 -111.219549 0.000000 BFGS: 240 16:03:45 -111.219549 0.000000 BFGS: 241 16:03:46 -111.219549 0.000000 BFGS: 242 16:03:46 -111.219549 0.000000 BFGS: 243 16:03:46 -111.219549 0.000000 BFGS: 244 16:03:46 -111.219549 0.000000 BFGS: 245 16:03:47 -111.219549 0.000000 BFGS: 246 16:03:47 -111.219549 0.000000 BFGS: 247 16:03:47 -111.219549 0.000000 BFGS: 248 16:03:47 -111.219549 0.000000 BFGS: 249 16:03:48 -111.219549 0.000000 BFGS: 250 16:03:48 -111.219549 0.000000 BFGS: 251 16:03:48 -111.219549 0.000001 BFGS: 252 16:03:48 -111.219549 0.000001 BFGS: 253 16:03:49 -111.219549 0.000000 BFGS: 254 16:03:49 -111.219549 0.000000 BFGS: 255 16:03:49 -111.219549 0.000000 BFGS: 256 16:03:49 -111.219549 0.000000 BFGS: 257 16:03:49 -111.219549 0.000000 BFGS: 258 16:03:50 -111.219549 0.000000 BFGS: 259 16:03:50 -111.219549 0.000000 BFGS: 260 16:03:50 -111.219549 0.000000 BFGS: 261 16:03:50 -111.219549 0.000000 BFGS: 262 16:03:51 -111.219549 0.000000 BFGS: 263 16:03:51 -111.219549 0.000000 BFGS: 264 16:03:51 -111.219549 0.000000 BFGS: 265 16:03:51 -111.219549 0.000001 BFGS: 266 16:03:51 -111.219549 0.000001 BFGS: 267 16:03:52 -111.219549 0.000000 BFGS: 268 16:03:52 -111.219549 0.000000 BFGS: 269 16:03:52 -111.219549 0.000000 BFGS: 270 16:03:52 -111.219549 0.000000 BFGS: 271 16:03:53 -111.219549 0.000000 BFGS: 272 16:03:53 -111.219549 0.000000 BFGS: 273 16:03:53 -111.219549 0.000000 BFGS: 274 16:03:54 -111.219549 0.000000 BFGS: 275 16:03:54 -111.219549 0.000000 BFGS: 276 16:03:54 -111.219549 0.000000 BFGS: 277 16:03:54 -111.219549 0.000000 Minimization converged after 277 steps. Maximum force component: 5.217008586511249e-09 eV/Angstrom Maximum stress component: 2.3068413246881467e-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([[6.812521272659822, -0.05725544450778799, 0.012720985355185314], [1.0993980820035651, 5.948069147165401, 0.029418900488757442], [-3.035805481370595, 2.1973307829655973, 5.031748459074856]]) forces = [[-3.25184668e-10 4.90598689e-10 -1.50859570e-09] [-2.09296231e-11 7.83318970e-10 1.35285593e-09] [-1.30114940e-09 5.95591704e-10 1.80705396e-10] [-8.09653472e-10 -2.14199515e-09 -3.37824599e-10] [ 1.45145500e-10 -9.95631419e-11 -1.01204029e-09] [-9.66628022e-10 -4.13721419e-10 2.14168110e-09] [ 1.21795498e-09 1.23650029e-09 -5.81811450e-10] [ 4.69254558e-10 9.05842567e-10 -1.51125098e-09] [ 2.06823022e-10 -2.05702320e-09 1.03148895e-09] [ 4.00412910e-09 -2.52290901e-09 1.35884931e-09] [ 3.42717109e-10 -3.80072622e-10 -1.98347173e-11] [-2.39272659e-09 1.29433905e-09 -8.24276718e-10] [-2.06066143e-09 2.39792886e-10 2.50881176e-09] [-1.82695457e-09 6.80527930e-10 -3.01827810e-09] [ 4.76651689e-09 2.80793796e-09 -5.21700859e-09] [-2.54399401e-09 2.08895242e-10 4.70435045e-09] [ 1.70811766e-09 -2.65815214e-11 -6.59971050e-10] [-6.12775639e-10 -1.60147328e-09 1.41214246e-09]] stress = [-1.64004845e-10 -2.28880852e-10 -2.30684132e-10 -5.80342132e-11 -7.41995022e-11 -7.36844313e-12] energy per atom = -6.082857199250701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0