element(s): ['B'] AFLOW prototype label: A_hR105_166_ac9h4i Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.91326', '2.1759805', '0.11520651', '0.49724858', '0.33645544', '0.40033609', '0.65871094', '0.50455492', '0.83541561', '0.39590867', '0.0096481682', '0.30113946', '0.81327725', '0.30083598', '0.99410799', '0.11558692', '0.9317672', '0.010731062', '0.27881581', '0.1184765', '0.28643653', '0.49610914', '0.150688', '0.32577354', '0.6048749', '0.94904375', '0.33403159', '0.29981658', '0.81592125', '0.12440485', '0.40404333', '0.9196975', '0.13644822'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.11520651] [0.05359771 0.94640229 0.44365087] [0.91387505 0.08612495 0.48646104] [0.8897131 0.1102869 0.61484182] [0.1287535 0.8712465 0.26715517] [0.8292874 0.1707126 0.47185206] [0.76890933 0.23109067 0.53192665] [0.72793991 0.27206009 0.38764701] [0.91063842 0.08936158 0.10009264] [0.94401332 0.05598668 0.17446318] [0.00158331 0.17350223 0.32419023] [0.70471484 0.680273 0.62931675] [0.71102396 0.59745964 0.41338089] [0.64971854 0.56703218 0.48672968]] spacegroup = 166 cell = [[10.9133, 0, 0], [-5.45665, 9.4511950391207, 0], [0, 0, 23.747]] ========================================= Step Time Energy fmax BFGS: 0 15:43:55 -2134.276150 7.0668 BFGS: 1 15:43:55 -2171.906299 3.3169 BFGS: 2 15:43:56 -2178.535333 4.9559 BFGS: 3 15:43:58 -2181.437538 4.8668 BFGS: 4 15:44:00 -2183.781500 2.1803 BFGS: 5 15:44:02 -2185.163214 2.0104 BFGS: 6 15:44:03 -2183.477886 5.5336 BFGS: 7 15:44:03 -2187.287205 2.8376 BFGS: 8 15:44:04 -2187.768236 1.1924 BFGS: 9 15:44:06 -2188.041205 1.2453 BFGS: 10 15:44:07 -2188.079719 2.3582 BFGS: 11 15:44:09 -2188.286219 0.7247 BFGS: 12 15:44:10 -2188.443334 1.1908 BFGS: 13 15:44:11 -2188.652533 0.9024 BFGS: 14 15:44:13 -2189.151214 1.7554 BFGS: 15 15:44:14 -2187.425054 4.6567 BFGS: 16 15:44:16 -2189.068827 2.0354 BFGS: 17 15:44:17 -2188.882867 0.8230 BFGS: 18 15:44:19 -2188.983485 0.6850 BFGS: 19 15:44:20 -2189.027797 2.4719 BFGS: 20 15:44:21 -2189.217624 1.8371 BFGS: 21 15:44:22 -2189.550423 0.8178 BFGS: 22 15:44:23 -2189.605145 0.5757 BFGS: 23 15:44:25 -2189.708181 0.6082 BFGS: 24 15:44:27 -2189.794625 0.6278 BFGS: 25 15:44:28 -2189.873434 0.6390 BFGS: 26 15:44:29 -2189.946348 0.6456 BFGS: 27 15:44:31 -2190.015125 0.6488 BFGS: 28 15:44:32 -2190.080701 0.6499 BFGS: 29 15:44:33 -2190.143749 0.6466 BFGS: 30 15:44:35 -2190.204457 0.6466 BFGS: 31 15:44:36 -2190.263699 0.6628 BFGS: 32 15:44:37 -2190.321813 0.6889 BFGS: 33 15:44:38 -2190.379077 0.7096 BFGS: 34 15:44:39 -2190.435685 0.7257 BFGS: 35 15:44:40 -2190.491782 0.7380 BFGS: 36 15:44:42 -2190.547464 0.7469 BFGS: 37 15:44:43 -2190.602792 0.7529 BFGS: 38 15:44:45 -2190.657801 0.7560 BFGS: 39 15:44:46 -2190.712503 0.7565 BFGS: 40 15:44:48 -2190.766897 0.7546 BFGS: 41 15:44:50 -2190.820971 0.7505 BFGS: 42 15:44:52 -2190.874707 0.7442 BFGS: 43 15:44:53 -2190.928086 0.7359 BFGS: 44 15:44:55 -2190.981085 0.7259 BFGS: 45 15:44:56 -2191.033680 0.7145 BFGS: 46 15:44:58 -2191.085850 0.7017 BFGS: 47 15:44:59 -2191.137571 0.6878 BFGS: 48 15:45:01 -2191.188819 0.6732 BFGS: 49 15:45:03 -2191.239573 0.6578 BFGS: 50 15:45:04 -2191.289808 0.6420 BFGS: 51 15:45:06 -2191.339504 0.6259 BFGS: 52 15:45:08 -2191.388635 0.6095 BFGS: 53 15:45:09 -2191.437182 0.5930 BFGS: 54 15:45:10 -2191.485120 0.5765 BFGS: 55 15:45:11 -2191.532427 0.5600 BFGS: 56 15:45:12 -2191.579082 0.5436 BFGS: 57 15:45:13 -2191.625062 0.5273 BFGS: 58 15:45:15 -2191.670346 0.5111 BFGS: 59 15:45:16 -2191.714913 0.4951 BFGS: 60 15:45:18 -2191.758741 0.4792 BFGS: 61 15:45:19 -2191.801809 0.4635 BFGS: 62 15:45:20 -2191.844098 0.4480 BFGS: 63 15:45:21 -2191.885588 0.4327 BFGS: 64 15:45:22 -2191.926259 0.4176 BFGS: 65 15:45:23 -2191.966092 0.4027 BFGS: 66 15:45:24 -2192.005068 0.3880 BFGS: 67 15:45:26 -2192.043170 0.3734 BFGS: 68 15:45:27 -2192.080381 0.3591 BFGS: 69 15:45:29 -2192.116682 0.3449 BFGS: 70 15:45:30 -2192.152059 0.3309 BFGS: 71 15:45:31 -2192.186494 0.3171 BFGS: 72 15:45:32 -2192.219973 0.3034 BFGS: 73 15:45:34 -2192.252481 0.2899 BFGS: 74 15:45:35 -2192.284003 0.2766 BFGS: 75 15:45:35 -2192.314526 0.2634 BFGS: 76 15:45:36 -2192.344036 0.2504 BFGS: 77 15:45:38 -2192.372520 0.2375 BFGS: 78 15:45:39 -2192.399965 0.2248 BFGS: 79 15:45:40 -2192.426360 0.2122 BFGS: 80 15:45:41 -2192.451692 0.1998 BFGS: 81 15:45:43 -2192.475951 0.1874 BFGS: 82 15:45:44 -2192.499124 0.1752 BFGS: 83 15:45:45 -2192.521202 0.1632 BFGS: 84 15:45:46 -2192.542173 0.1512 BFGS: 85 15:45:47 -2192.562028 0.1394 BFGS: 86 15:45:48 -2192.580755 0.1276 BFGS: 87 15:45:49 -2192.598346 0.1160 BFGS: 88 15:45:50 -2192.614788 0.1045 BFGS: 89 15:45:51 -2192.630074 0.0932 BFGS: 90 15:45:52 -2192.644191 0.0834 BFGS: 91 15:45:53 -2192.657132 0.0736 BFGS: 92 15:45:54 -2192.668884 0.0639 BFGS: 93 15:45:55 -2192.679439 0.0542 BFGS: 94 15:45:56 -2192.688787 0.0461 BFGS: 95 15:45:57 -2192.696918 0.0419 BFGS: 96 15:45:59 -2192.703827 0.0373 BFGS: 97 15:46:00 -2192.709513 0.0326 BFGS: 98 15:46:01 -2192.713990 0.0370 BFGS: 99 15:46:02 -2192.717320 0.0458 BFGS: 100 15:46:04 -2192.719740 0.0547 BFGS: 101 15:46:06 -2192.721500 0.0575 BFGS: 102 15:46:07 -2192.727091 0.0576 BFGS: 103 15:46:09 -2192.731378 0.0504 BFGS: 104 15:46:10 -2192.733735 0.0425 BFGS: 105 15:46:11 -2192.735113 0.0341 BFGS: 106 15:46:12 -2192.735576 0.0282 BFGS: 107 15:46:14 -2192.735812 0.0268 BFGS: 108 15:46:15 -2192.736775 0.0291 BFGS: 109 15:46:16 -2192.737994 0.0299 BFGS: 110 15:46:17 -2192.739607 0.0274 BFGS: 111 15:46:18 -2192.740885 0.0368 BFGS: 112 15:46:19 -2192.741641 0.0433 BFGS: 113 15:46:21 -2192.742349 0.0474 BFGS: 114 15:46:22 -2192.743324 0.0500 BFGS: 115 15:46:23 -2192.744212 0.0486 BFGS: 116 15:46:25 -2192.744845 0.0456 BFGS: 117 15:46:26 -2192.745329 0.0421 BFGS: 118 15:46:27 -2192.745834 0.0406 BFGS: 119 15:46:29 -2192.746337 0.0399 BFGS: 120 15:46:30 -2192.746746 0.0427 BFGS: 121 15:46:32 -2192.747074 0.0446 BFGS: 122 15:46:32 -2192.747409 0.0480 BFGS: 123 15:46:33 -2192.747822 0.0489 BFGS: 124 15:46:35 -2192.748367 0.0502 BFGS: 125 15:46:36 -2192.749146 0.0482 BFGS: 126 15:46:36 -2192.750233 0.0467 BFGS: 127 15:46:37 -2192.751515 0.0442 BFGS: 128 15:46:38 -2192.752984 0.0430 BFGS: 129 15:46:39 -2192.754553 0.0422 BFGS: 130 15:46:39 -2192.756156 0.0422 BFGS: 131 15:46:40 -2192.757750 0.0424 BFGS: 132 15:46:42 -2192.759342 0.0429 BFGS: 133 15:46:42 -2192.760939 0.0434 BFGS: 134 15:46:44 -2192.762554 0.0438 BFGS: 135 15:46:45 -2192.764186 0.0440 BFGS: 136 15:46:46 -2192.765836 0.0442 BFGS: 137 15:46:47 -2192.767495 0.0441 BFGS: 138 15:46:48 -2192.769158 0.0440 BFGS: 139 15:46:49 -2192.770816 0.0437 BFGS: 140 15:46:49 -2192.772463 0.0433 BFGS: 141 15:46:50 -2192.774091 0.0428 BFGS: 142 15:46:51 -2192.775697 0.0422 BFGS: 143 15:46:52 -2192.777274 0.0415 BFGS: 144 15:46:53 -2192.778822 0.0407 BFGS: 145 15:46:54 -2192.780338 0.0398 BFGS: 146 15:46:55 -2192.781822 0.0388 BFGS: 147 15:46:56 -2192.783273 0.0378 BFGS: 148 15:46:57 -2192.784692 0.0367 BFGS: 149 15:46:57 -2192.786079 0.0355 BFGS: 150 15:46:58 -2192.787436 0.0343 BFGS: 151 15:46:59 -2192.788763 0.0330 BFGS: 152 15:46:59 -2192.790062 0.0317 BFGS: 153 15:47:00 -2192.791332 0.0318 BFGS: 154 15:47:01 -2192.792574 0.0317 BFGS: 155 15:47:01 -2192.793789 0.0315 BFGS: 156 15:47:02 -2192.794977 0.0311 BFGS: 157 15:47:03 -2192.796135 0.0305 BFGS: 158 15:47:04 -2192.797265 0.0298 BFGS: 159 15:47:05 -2192.798363 0.0289 BFGS: 160 15:47:05 -2192.799429 0.0279 BFGS: 161 15:47:06 -2192.800458 0.0266 BFGS: 162 15:47:06 -2192.801448 0.0251 BFGS: 163 15:47:07 -2192.802392 0.0233 BFGS: 164 15:47:08 -2192.803289 0.0213 BFGS: 165 15:47:08 -2192.804122 0.0189 BFGS: 166 15:47:09 -2192.804896 0.0162 BFGS: 167 15:47:10 -2192.805572 0.0126 BFGS: 168 15:47:10 -2192.806160 0.0097 BFGS: 169 15:47:11 -2192.806452 0.0091 BFGS: 170 15:47:12 -2192.806642 0.0109 BFGS: 171 15:47:13 -2192.806850 0.0032 BFGS: 172 15:47:13 -2192.806925 0.0021 BFGS: 173 15:47:14 -2192.806931 0.0017 BFGS: 174 15:47:15 -2192.806934 0.0014 BFGS: 175 15:47:16 -2192.806938 0.0005 BFGS: 176 15:47:17 -2192.806939 0.0002 BFGS: 177 15:47:17 -2192.806940 0.0002 BFGS: 178 15:47:18 -2192.806940 0.0001 BFGS: 179 15:47:19 -2192.806940 0.0001 BFGS: 180 15:47:20 -2192.806940 0.0001 BFGS: 181 15:47:21 -2192.806940 0.0000 BFGS: 182 15:47:22 -2192.806940 0.0000 BFGS: 183 15:47:23 -2192.806940 0.0000 BFGS: 184 15:47:24 -2192.806940 0.0000 BFGS: 185 15:47:25 -2192.806940 0.0000 BFGS: 186 15:47:25 -2192.806940 0.0000 BFGS: 187 15:47:26 -2192.806940 0.0000 BFGS: 188 15:47:27 -2192.806940 0.0000 BFGS: 189 15:47:28 -2192.806940 0.0000 BFGS: 190 15:47:29 -2192.806940 0.0000 BFGS: 191 15:47:30 -2192.806940 0.0000 BFGS: 192 15:47:31 -2192.806940 0.0000 BFGS: 193 15:47:31 -2192.806940 0.0000 BFGS: 194 15:47:33 -2192.806940 0.0000 BFGS: 195 15:47:34 -2192.806940 0.0000 BFGS: 196 15:47:35 -2192.806940 0.0000 BFGS: 197 15:47:36 -2192.806940 0.0000 BFGS: 198 15:47:36 -2192.806940 0.0000 BFGS: 199 15:47:37 -2192.806940 0.0000 BFGS: 200 15:47:38 -2192.806940 0.0000 BFGS: 201 15:47:38 -2192.806940 0.0000 BFGS: 202 15:47:39 -2192.806940 0.0000 BFGS: 203 15:47:40 -2192.806940 0.0000 BFGS: 204 15:47:41 -2192.806940 0.0000 BFGS: 205 15:47:41 -2192.806940 0.0000 BFGS: 206 15:47:42 -2192.806940 0.0000 BFGS: 207 15:47:43 -2192.806940 0.0000 BFGS: 208 15:47:44 -2192.806940 0.0000 BFGS: 209 15:47:45 -2192.806940 0.0000 Minimization converged after 209 steps. Maximum force component: 8.801103893540445e-09 eV/Angstrom Maximum stress component: 2.352386701859698e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 1.23262947e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 1.17914670e-01] [0.00000000e+00 1.08265606e-17 8.82085330e-01] [6.66666667e-01 3.33333333e-01 4.51248003e-01] [6.66666667e-01 3.33333333e-01 2.15418663e-01] [3.33333333e-01 6.66666667e-01 7.84581337e-01] [3.33333333e-01 6.66666667e-01 5.48751997e-01] [5.61781816e-02 9.43821818e-01 4.40122583e-01] [5.61781816e-02 1.12356363e-01 4.40122583e-01] [8.87643637e-01 9.43821818e-01 4.40122583e-01] [9.43821818e-01 5.61781816e-02 5.59877417e-01] [1.12356363e-01 5.61781816e-02 5.59877417e-01] [9.43821818e-01 8.87643637e-01 5.59877417e-01] [7.22844848e-01 2.77155152e-01 7.73455916e-01] [7.22844848e-01 4.45689697e-01 7.73455916e-01] [5.54310303e-01 2.77155152e-01 7.73455916e-01] [6.10488485e-01 3.89511515e-01 8.93210751e-01] [7.79023030e-01 3.89511515e-01 8.93210751e-01] [6.10488485e-01 2.20976970e-01 8.93210751e-01] [3.89511515e-01 6.10488485e-01 1.06789249e-01] [3.89511515e-01 7.79023030e-01 1.06789249e-01] [2.20976970e-01 6.10488485e-01 1.06789249e-01] [2.77155152e-01 7.22844848e-01 2.26544084e-01] [4.45689697e-01 7.22844848e-01 2.26544084e-01] [2.77155152e-01 5.54310303e-01 2.26544084e-01] [9.16908393e-01 8.30916073e-02 4.87136815e-01] [9.16908393e-01 8.33816785e-01 4.87136815e-01] [1.66183215e-01 8.30916073e-02 4.87136815e-01] [8.30916073e-02 9.16908393e-01 5.12863185e-01] [8.33816785e-01 9.16908393e-01 5.12863185e-01] [8.30916073e-02 1.66183215e-01 5.12863185e-01] [5.83575059e-01 4.16424941e-01 8.20470148e-01] [5.83575059e-01 1.67150119e-01 8.20470148e-01] [8.32849881e-01 4.16424941e-01 8.20470148e-01] [7.49758274e-01 2.50241726e-01 8.46196518e-01] [5.00483452e-01 2.50241726e-01 8.46196518e-01] [7.49758274e-01 4.99516548e-01 8.46196518e-01] [2.50241726e-01 7.49758274e-01 1.53803482e-01] [2.50241726e-01 5.00483452e-01 1.53803482e-01] [4.99516548e-01 7.49758274e-01 1.53803482e-01] [4.16424941e-01 5.83575059e-01 1.79529852e-01] [1.67150119e-01 5.83575059e-01 1.79529852e-01] [4.16424941e-01 8.32849881e-01 1.79529852e-01] [8.84499541e-01 1.15500459e-01 6.16505717e-01] [8.84499541e-01 7.68999083e-01 6.16505717e-01] 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1.06073632e-09 7.63010521e-10] [-3.43134560e-25 -2.12147264e-09 7.63010521e-10] [-2.00522088e-09 1.15771482e-09 1.49221357e-09] [ 2.93304060e-25 -2.31542963e-09 1.49221357e-09] [ 2.00522088e-09 1.15771482e-09 1.49221357e-09] [ 2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [-2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [ 2.61977334e-25 2.31542963e-09 -1.49221357e-09] [-2.00522088e-09 1.15771482e-09 1.49221357e-09] [ 1.56633628e-26 -2.31542963e-09 1.49221357e-09] [ 2.00522088e-09 1.15771482e-09 1.49221357e-09] [ 2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [-2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [-2.93304060e-25 2.31542963e-09 -1.49221357e-09] [-2.00522088e-09 1.15771482e-09 1.49221357e-09] [-1.91131790e-25 -2.31542963e-09 1.49221357e-09] [ 2.00522088e-09 1.15771482e-09 1.49221357e-09] [ 2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [-2.00522088e-09 -1.15771482e-09 -1.49221357e-09] [-1.56633628e-26 2.31542963e-09 -1.49221357e-09] [-1.74955199e-09 1.01010431e-09 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[-7.27003070e-11 4.19735418e-11 -6.22436184e-10] [ 7.27003070e-11 4.19735418e-11 -6.22436184e-10] [-8.80797826e-27 -8.39470836e-11 -6.22436184e-10] [ 7.27003070e-11 -4.19735418e-11 6.22436184e-10] [ 1.95187521e-26 8.39470836e-11 6.22436184e-10] [-7.27003070e-11 -4.19735418e-11 6.22436184e-10] [-7.27003070e-11 4.19735418e-11 -6.22436184e-10] [ 7.27003070e-11 4.19735418e-11 -6.22436184e-10] [-8.80797826e-27 -8.39470836e-11 -6.22436184e-10] [ 7.27003070e-11 -4.19735418e-11 6.22436184e-10] [-1.50069138e-26 8.39470836e-11 6.22436184e-10] [-7.27003070e-11 -4.19735418e-11 6.22436184e-10] [-7.27003070e-11 4.19735418e-11 -6.22436184e-10] [ 7.27003070e-11 4.19735418e-11 -6.22436184e-10] [ 2.36831856e-26 -8.39470836e-11 -6.22436184e-10] [ 1.37048992e-09 -7.91252727e-10 -1.22986627e-09] [-4.27207013e-25 1.58250545e-09 -1.22986627e-09] [-1.37048992e-09 -7.91252727e-10 -1.22986627e-09] [-1.37048992e-09 7.91252727e-10 1.22986627e-09] [ 1.37048992e-09 7.91252727e-10 1.22986627e-09] [ 3.23809437e-25 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1.65097204e-10 9.53189151e-11 -2.02688831e-10] [-3.62613750e-26 -1.90637830e-10 -2.02688831e-10] [ 1.65097204e-10 -9.53189151e-11 2.02688831e-10] [ 1.55628787e-27 1.90637830e-10 2.02688831e-10] [-1.65097204e-10 -9.53189151e-11 2.02688831e-10] [-1.65097204e-10 9.53189151e-11 -2.02688831e-10] [ 1.65097204e-10 9.53189151e-11 -2.02688831e-10] [ 3.72178033e-26 -1.90637830e-10 -2.02688831e-10] [ 8.80454958e-10 3.53456241e-09 -9.49496587e-10] [-3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [ 2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [ 2.62079336e-09 2.52977757e-09 9.49496587e-10] [ 8.80454958e-10 -3.53456241e-09 9.49496587e-10] [-3.50124832e-09 1.00478485e-09 9.49496587e-10] [ 8.80454958e-10 3.53456241e-09 -9.49496587e-10] [-3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [ 2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [ 2.62079336e-09 2.52977757e-09 9.49496587e-10] [ 8.80454958e-10 -3.53456241e-09 9.49496587e-10] [-3.50124832e-09 1.00478485e-09 9.49496587e-10] [ 8.80454958e-10 3.53456241e-09 -9.49496587e-10] [-3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [ 2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [ 2.62079336e-09 2.52977757e-09 9.49496587e-10] [ 8.80454958e-10 -3.53456241e-09 9.49496587e-10] [-3.50124832e-09 1.00478485e-09 9.49496587e-10] [-8.80454958e-10 -3.53456241e-09 9.49496587e-10] [ 3.50124832e-09 1.00478485e-09 9.49496587e-10] [-2.62079336e-09 2.52977757e-09 9.49496587e-10] [-2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [-8.80454958e-10 3.53456241e-09 -9.49496587e-10] [ 3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [-8.80454958e-10 -3.53456241e-09 9.49496587e-10] [ 3.50124832e-09 1.00478485e-09 9.49496587e-10] [-2.62079336e-09 2.52977757e-09 9.49496587e-10] [-2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [-8.80454958e-10 3.53456241e-09 -9.49496587e-10] [ 3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [-8.80454958e-10 -3.53456241e-09 9.49496587e-10] [ 3.50124832e-09 1.00478485e-09 9.49496587e-10] [-2.62079336e-09 2.52977757e-09 9.49496587e-10] [-2.62079336e-09 -2.52977757e-09 -9.49496587e-10] [-8.80454958e-10 3.53456241e-09 -9.49496587e-10] [ 3.50124832e-09 -1.00478485e-09 -9.49496587e-10] [ 2.09624734e-09 7.48781434e-10 1.00555152e-09] [-1.69658741e-09 1.44101273e-09 1.00555152e-09] [-3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [-1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [ 2.09624734e-09 7.48781434e-10 1.00555152e-09] [-1.69658741e-09 1.44101273e-09 1.00555152e-09] [-3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [-1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [ 2.09624734e-09 7.48781434e-10 1.00555152e-09] [-1.69658741e-09 1.44101273e-09 1.00555152e-09] [-3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [-1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [-2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [ 1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [ 3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-2.09624734e-09 7.48781434e-10 1.00555152e-09] [ 1.69658741e-09 1.44101273e-09 1.00555152e-09] [-2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [ 1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [ 3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-2.09624734e-09 7.48781434e-10 1.00555152e-09] [ 1.69658741e-09 1.44101273e-09 1.00555152e-09] [-2.09624734e-09 -7.48781434e-10 -1.00555152e-09] [ 1.69658741e-09 -1.44101273e-09 -1.00555152e-09] [ 3.99659928e-10 2.18979417e-09 -1.00555152e-09] [ 3.99659928e-10 -2.18979417e-09 1.00555152e-09] [-2.09624734e-09 7.48781434e-10 1.00555152e-09] [ 1.69658741e-09 1.44101273e-09 1.00555152e-09] [-2.51028941e-10 8.53732931e-10 9.40409300e-10] [-6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [-6.13839935e-10 6.44263906e-10 -9.40409300e-10] [-2.51028941e-10 8.53732931e-10 9.40409300e-10] [-6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [-6.13839935e-10 6.44263906e-10 -9.40409300e-10] [-2.51028941e-10 8.53732931e-10 9.40409300e-10] [-6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [-6.13839935e-10 6.44263906e-10 -9.40409300e-10] [ 2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [ 6.13839935e-10 6.44263906e-10 -9.40409300e-10] [-8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 2.51028941e-10 8.53732931e-10 9.40409300e-10] [ 6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [ 6.13839935e-10 6.44263906e-10 -9.40409300e-10] [-8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 2.51028941e-10 8.53732931e-10 9.40409300e-10] [ 6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 2.51028941e-10 -8.53732931e-10 -9.40409300e-10] [ 6.13839935e-10 6.44263906e-10 -9.40409300e-10] [-8.64868877e-10 2.09469025e-10 -9.40409300e-10] [-8.64868877e-10 -2.09469025e-10 9.40409300e-10] [ 2.51028941e-10 8.53732931e-10 9.40409300e-10] [ 6.13839935e-10 -6.44263906e-10 9.40409300e-10] [ 9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [ 2.45187533e-09 2.46502854e-09 -3.74456886e-10] [-3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 9.08839671e-10 3.35590060e-09 3.74456886e-10] [ 2.45187533e-09 -2.46502854e-09 3.74456886e-10] [ 9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [ 2.45187533e-09 2.46502854e-09 -3.74456886e-10] [-3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 9.08839671e-10 3.35590060e-09 3.74456886e-10] [ 2.45187533e-09 -2.46502854e-09 3.74456886e-10] [ 9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [ 2.45187533e-09 2.46502854e-09 -3.74456886e-10] [-3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 9.08839671e-10 3.35590060e-09 3.74456886e-10] [ 2.45187533e-09 -2.46502854e-09 3.74456886e-10] [-9.08839671e-10 3.35590060e-09 3.74456886e-10] [-2.45187533e-09 -2.46502854e-09 3.74456886e-10] [ 3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [-2.45187533e-09 2.46502854e-09 -3.74456886e-10] [-9.08839671e-10 3.35590060e-09 3.74456886e-10] [-2.45187533e-09 -2.46502854e-09 3.74456886e-10] [ 3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [-2.45187533e-09 2.46502854e-09 -3.74456886e-10] [-9.08839671e-10 3.35590060e-09 3.74456886e-10] [-2.45187533e-09 -2.46502854e-09 3.74456886e-10] [ 3.36071500e-09 -8.90872054e-10 3.74456886e-10] [ 3.36071500e-09 8.90872054e-10 -3.74456886e-10] [-9.08839671e-10 -3.35590060e-09 -3.74456886e-10] [-2.45187533e-09 2.46502854e-09 -3.74456886e-10]] stress = [ 2.17859835e-10 2.17859835e-10 2.35238670e-10 6.80093744e-26 2.64389341e-26 -1.10583198e-25] energy per atom = -6.810025498792187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0