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 15:50:44 -2134.276150 7.066755 BFGS: 1 15:50:51 -2171.906299 3.316918 BFGS: 2 15:50:52 -2178.535333 4.955890 BFGS: 3 15:50:54 -2181.437538 4.866771 BFGS: 4 15:50:55 -2183.781500 2.180279 BFGS: 5 15:50:57 -2185.163214 2.010420 BFGS: 6 15:50:59 -2183.477886 5.533625 BFGS: 7 15:51:02 -2187.287205 2.837574 BFGS: 8 15:51:04 -2187.768236 1.192408 BFGS: 9 15:51:06 -2188.041205 1.245319 BFGS: 10 15:51:07 -2188.079719 2.358246 BFGS: 11 15:51:08 -2188.286219 0.724748 BFGS: 12 15:51:09 -2188.443334 1.190791 BFGS: 13 15:51:10 -2188.652533 0.902437 BFGS: 14 15:51:11 -2189.151214 1.755369 BFGS: 15 15:51:13 -2187.425054 4.656669 BFGS: 16 15:51:17 -2189.068827 2.035351 BFGS: 17 15:51:18 -2188.882867 0.823016 BFGS: 18 15:51:19 -2188.983485 0.685007 BFGS: 19 15:51:20 -2189.027797 2.471914 BFGS: 20 15:51:22 -2189.217624 1.837148 BFGS: 21 15:51:23 -2189.550423 0.817830 BFGS: 22 15:51:24 -2189.605145 0.575697 BFGS: 23 15:51:25 -2189.708181 0.608234 BFGS: 24 15:51:26 -2189.794625 0.627755 BFGS: 25 15:51:27 -2189.873434 0.639024 BFGS: 26 15:51:28 -2189.946348 0.645557 BFGS: 27 15:51:29 -2190.015125 0.648799 BFGS: 28 15:51:30 -2190.080701 0.649868 BFGS: 29 15:51:31 -2190.143749 0.646631 BFGS: 30 15:51:32 -2190.204457 0.646574 BFGS: 31 15:51:33 -2190.263699 0.662833 BFGS: 32 15:51:34 -2190.321813 0.688878 BFGS: 33 15:51:35 -2190.379077 0.709555 BFGS: 34 15:51:36 -2190.435685 0.725691 BFGS: 35 15:51:37 -2190.491782 0.738004 BFGS: 36 15:51:38 -2190.547464 0.746942 BFGS: 37 15:51:39 -2190.602792 0.752853 BFGS: 38 15:51:40 -2190.657801 0.755985 BFGS: 39 15:51:41 -2190.712503 0.756528 BFGS: 40 15:51:42 -2190.766897 0.754638 BFGS: 41 15:51:43 -2190.820971 0.750463 BFGS: 42 15:51:45 -2190.874707 0.744163 BFGS: 43 15:51:46 -2190.928086 0.735921 BFGS: 44 15:51:46 -2190.981085 0.725942 BFGS: 45 15:51:48 -2191.033680 0.714451 BFGS: 46 15:51:48 -2191.085850 0.701677 BFGS: 47 15:51:49 -2191.137571 0.687847 BFGS: 48 15:51:51 -2191.188819 0.673173 BFGS: 49 15:51:52 -2191.239573 0.657848 BFGS: 50 15:51:53 -2191.289808 0.642040 BFGS: 51 15:51:53 -2191.339504 0.625895 BFGS: 52 15:51:54 -2191.388635 0.609531 BFGS: 53 15:51:55 -2191.437182 0.593049 BFGS: 54 15:51:57 -2191.485120 0.576526 BFGS: 55 15:51:57 -2191.532427 0.560026 BFGS: 56 15:51:58 -2191.579082 0.543596 BFGS: 57 15:51:59 -2191.625062 0.527274 BFGS: 58 15:52:00 -2191.670346 0.511088 BFGS: 59 15:52:01 -2191.714913 0.495059 BFGS: 60 15:52:02 -2191.758741 0.479200 BFGS: 61 15:52:03 -2191.801809 0.463522 BFGS: 62 15:52:03 -2191.844098 0.448031 BFGS: 63 15:52:04 -2191.885588 0.432731 BFGS: 64 15:52:05 -2191.926259 0.417622 BFGS: 65 15:52:06 -2191.966092 0.402705 BFGS: 66 15:52:06 -2192.005068 0.387978 BFGS: 67 15:52:07 -2192.043170 0.373439 BFGS: 68 15:52:08 -2192.080381 0.359084 BFGS: 69 15:52:09 -2192.116682 0.344910 BFGS: 70 15:52:10 -2192.152059 0.330913 BFGS: 71 15:52:11 -2192.186494 0.317089 BFGS: 72 15:52:11 -2192.219973 0.303433 BFGS: 73 15:52:12 -2192.252481 0.289942 BFGS: 74 15:52:13 -2192.284003 0.276611 BFGS: 75 15:52:14 -2192.314526 0.263436 BFGS: 76 15:52:15 -2192.344036 0.250412 BFGS: 77 15:52:16 -2192.372520 0.237537 BFGS: 78 15:52:16 -2192.399965 0.224804 BFGS: 79 15:52:17 -2192.426360 0.212211 BFGS: 80 15:52:18 -2192.451692 0.199754 BFGS: 81 15:52:19 -2192.475951 0.187429 BFGS: 82 15:52:20 -2192.499124 0.175231 BFGS: 83 15:52:20 -2192.521202 0.163158 BFGS: 84 15:52:21 -2192.542173 0.151204 BFGS: 85 15:52:22 -2192.562028 0.139367 BFGS: 86 15:52:23 -2192.580755 0.127641 BFGS: 87 15:52:24 -2192.598346 0.116024 BFGS: 88 15:52:24 -2192.614788 0.104509 BFGS: 89 15:52:25 -2192.630074 0.093196 BFGS: 90 15:52:26 -2192.644191 0.083396 BFGS: 91 15:52:26 -2192.657132 0.073636 BFGS: 92 15:52:27 -2192.668884 0.063917 BFGS: 93 15:52:28 -2192.679439 0.054238 BFGS: 94 15:52:29 -2192.688787 0.046136 BFGS: 95 15:52:29 -2192.696918 0.041853 BFGS: 96 15:52:30 -2192.703827 0.037349 BFGS: 97 15:52:32 -2192.709513 0.032560 BFGS: 98 15:52:32 -2192.713990 0.036959 BFGS: 99 15:52:33 -2192.717320 0.045797 BFGS: 100 15:52:34 -2192.719740 0.054681 BFGS: 101 15:52:35 -2192.721500 0.057491 BFGS: 102 15:52:36 -2192.727091 0.057562 BFGS: 103 15:52:38 -2192.731378 0.050381 BFGS: 104 15:52:41 -2192.733735 0.042477 BFGS: 105 15:52:42 -2192.735113 0.034107 BFGS: 106 15:52:43 -2192.735576 0.028213 BFGS: 107 15:52:44 -2192.735812 0.026767 BFGS: 108 15:52:45 -2192.736775 0.029116 BFGS: 109 15:52:46 -2192.737994 0.029854 BFGS: 110 15:52:46 -2192.739607 0.027378 BFGS: 111 15:52:47 -2192.740885 0.036834 BFGS: 112 15:52:48 -2192.741641 0.043339 BFGS: 113 15:52:48 -2192.742349 0.047385 BFGS: 114 15:52:49 -2192.743324 0.050043 BFGS: 115 15:52:50 -2192.744212 0.048570 BFGS: 116 15:52:50 -2192.744845 0.045632 BFGS: 117 15:52:51 -2192.745329 0.042137 BFGS: 118 15:52:52 -2192.745834 0.040555 BFGS: 119 15:52:53 -2192.746337 0.039877 BFGS: 120 15:52:54 -2192.746746 0.042655 BFGS: 121 15:52:55 -2192.747074 0.044568 BFGS: 122 15:52:55 -2192.747409 0.047959 BFGS: 123 15:52:56 -2192.747822 0.048914 BFGS: 124 15:52:57 -2192.748367 0.050197 BFGS: 125 15:52:58 -2192.749146 0.048248 BFGS: 126 15:52:58 -2192.750233 0.046657 BFGS: 127 15:52:59 -2192.751515 0.044203 BFGS: 128 15:53:00 -2192.752984 0.043005 BFGS: 129 15:53:01 -2192.754553 0.042173 BFGS: 130 15:53:01 -2192.756156 0.042178 BFGS: 131 15:53:02 -2192.757750 0.042418 BFGS: 132 15:53:03 -2192.759342 0.042920 BFGS: 133 15:53:03 -2192.760939 0.043362 BFGS: 134 15:53:04 -2192.762554 0.043773 BFGS: 135 15:53:04 -2192.764186 0.044026 BFGS: 136 15:53:05 -2192.765836 0.044168 BFGS: 137 15:53:07 -2192.767495 0.044149 BFGS: 138 15:53:09 -2192.769158 0.044011 BFGS: 139 15:53:11 -2192.770816 0.043730 BFGS: 140 15:53:12 -2192.772463 0.043339 BFGS: 141 15:53:13 -2192.774091 0.042825 BFGS: 142 15:53:14 -2192.775697 0.042215 BFGS: 143 15:53:15 -2192.777274 0.041499 BFGS: 144 15:53:15 -2192.778822 0.040700 BFGS: 145 15:53:16 -2192.780338 0.039809 BFGS: 146 15:53:18 -2192.781822 0.038846 BFGS: 147 15:53:19 -2192.783273 0.037803 BFGS: 148 15:53:19 -2192.784692 0.036696 BFGS: 149 15:53:20 -2192.786079 0.035516 BFGS: 150 15:53:21 -2192.787436 0.034279 BFGS: 151 15:53:22 -2192.788763 0.032974 BFGS: 152 15:53:22 -2192.790062 0.031694 BFGS: 153 15:53:23 -2192.791332 0.031767 BFGS: 154 15:53:24 -2192.792574 0.031696 BFGS: 155 15:53:25 -2192.793789 0.031466 BFGS: 156 15:53:26 -2192.794977 0.031085 BFGS: 157 15:53:27 -2192.796135 0.030534 BFGS: 158 15:53:27 -2192.797265 0.029825 BFGS: 159 15:53:28 -2192.798363 0.028926 BFGS: 160 15:53:29 -2192.799429 0.027854 BFGS: 161 15:53:29 -2192.800458 0.026562 BFGS: 162 15:53:30 -2192.801448 0.025075 BFGS: 163 15:53:31 -2192.802392 0.023306 BFGS: 164 15:53:31 -2192.803289 0.021303 BFGS: 165 15:53:32 -2192.804122 0.018887 BFGS: 166 15:53:33 -2192.804896 0.016155 BFGS: 167 15:53:33 -2192.805572 0.012597 BFGS: 168 15:53:34 -2192.806160 0.009660 BFGS: 169 15:53:34 -2192.806452 0.009137 BFGS: 170 15:53:35 -2192.806642 0.010880 BFGS: 171 15:53:36 -2192.806850 0.003171 BFGS: 172 15:53:36 -2192.806925 0.002121 BFGS: 173 15:53:37 -2192.806931 0.001734 BFGS: 174 15:53:38 -2192.806934 0.001399 BFGS: 175 15:53:38 -2192.806938 0.000540 BFGS: 176 15:53:39 -2192.806939 0.000217 BFGS: 177 15:53:39 -2192.806940 0.000169 BFGS: 178 15:53:40 -2192.806940 0.000121 BFGS: 179 15:53:41 -2192.806940 0.000063 BFGS: 180 15:53:42 -2192.806940 0.000053 BFGS: 181 15:53:42 -2192.806940 0.000033 BFGS: 182 15:53:43 -2192.806940 0.000026 BFGS: 183 15:53:44 -2192.806940 0.000019 BFGS: 184 15:53:44 -2192.806940 0.000011 BFGS: 185 15:53:45 -2192.806940 0.000005 BFGS: 186 15:53:45 -2192.806940 0.000004 BFGS: 187 15:53:46 -2192.806940 0.000003 BFGS: 188 15:53:46 -2192.806940 0.000002 BFGS: 189 15:53:46 -2192.806940 0.000001 BFGS: 190 15:53:47 -2192.806940 0.000001 BFGS: 191 15:53:48 -2192.806940 0.000001 BFGS: 192 15:53:48 -2192.806940 0.000001 BFGS: 193 15:53:49 -2192.806940 0.000000 BFGS: 194 15:53:49 -2192.806940 0.000000 BFGS: 195 15:53:50 -2192.806940 0.000000 BFGS: 196 15:53:51 -2192.806940 0.000000 BFGS: 197 15:53:52 -2192.806940 0.000000 BFGS: 198 15:53:52 -2192.806940 0.000000 BFGS: 199 15:53:53 -2192.806940 0.000000 BFGS: 200 15:53:54 -2192.806940 0.000000 BFGS: 201 15:53:54 -2192.806940 0.000000 BFGS: 202 15:53:55 -2192.806940 0.000000 BFGS: 203 15:53:55 -2192.806940 0.000000 BFGS: 204 15:53:56 -2192.806940 0.000000 BFGS: 205 15:53:56 -2192.806940 0.000000 BFGS: 206 15:53:57 -2192.806940 0.000000 BFGS: 207 15:53:57 -2192.806940 0.000000 BFGS: 208 15:53:58 -2192.806940 0.000000 BFGS: 209 15:53:58 -2192.806940 0.000000 Minimization converged after 209 steps. Maximum force component: 8.801617623046468e-09 eV/Angstrom Maximum stress component: 2.3524135739173675e-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 = [[2.25243691e-32 9.36753768e-33 8.35425611e-32] [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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1.65130975e-10 9.53384128e-11 -2.02628902e-10] [ 1.63262283e-26 -1.90676826e-10 -2.02628902e-10] [ 1.65130975e-10 -9.53384128e-11 2.02628902e-10] [ 1.39510124e-26 1.90676826e-10 2.02628902e-10] [-1.65130975e-10 -9.53384128e-11 2.02628902e-10] [-1.65130975e-10 9.53384128e-11 -2.02628902e-10] [ 1.65130975e-10 9.53384128e-11 -2.02628902e-10] [-1.39510124e-26 -1.90676826e-10 -2.02628902e-10] [ 8.80309307e-10 3.53442238e-09 -9.49653437e-10] [-3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [ 2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [ 2.62074492e-09 2.52958141e-09 9.49653437e-10] [ 8.80309307e-10 -3.53442238e-09 9.49653437e-10] [-3.50105423e-09 1.00484097e-09 9.49653437e-10] [ 8.80309307e-10 3.53442238e-09 -9.49653437e-10] [-3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [ 2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [ 2.62074492e-09 2.52958141e-09 9.49653437e-10] [ 8.80309307e-10 -3.53442238e-09 9.49653437e-10] [-3.50105423e-09 1.00484097e-09 9.49653437e-10] [ 8.80309307e-10 3.53442238e-09 -9.49653437e-10] [-3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [ 2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [ 2.62074492e-09 2.52958141e-09 9.49653437e-10] [ 8.80309307e-10 -3.53442238e-09 9.49653437e-10] [-3.50105423e-09 1.00484097e-09 9.49653437e-10] [-8.80309307e-10 -3.53442238e-09 9.49653437e-10] [ 3.50105423e-09 1.00484097e-09 9.49653437e-10] [-2.62074492e-09 2.52958141e-09 9.49653437e-10] [-2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [-8.80309307e-10 3.53442238e-09 -9.49653437e-10] [ 3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [-8.80309307e-10 -3.53442238e-09 9.49653437e-10] [ 3.50105423e-09 1.00484097e-09 9.49653437e-10] [-2.62074492e-09 2.52958141e-09 9.49653437e-10] [-2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [-8.80309307e-10 3.53442238e-09 -9.49653437e-10] [ 3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [-8.80309307e-10 -3.53442238e-09 9.49653437e-10] [ 3.50105423e-09 1.00484097e-09 9.49653437e-10] [-2.62074492e-09 2.52958141e-09 9.49653437e-10] [-2.62074492e-09 -2.52958141e-09 -9.49653437e-10] [-8.80309307e-10 3.53442238e-09 -9.49653437e-10] [ 3.50105423e-09 -1.00484097e-09 -9.49653437e-10] [ 2.09620251e-09 7.48717233e-10 1.00527674e-09] [-1.69650940e-09 1.44100601e-09 1.00527674e-09] [-3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [-1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [ 2.09620251e-09 7.48717233e-10 1.00527674e-09] [-1.69650940e-09 1.44100601e-09 1.00527674e-09] [-3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [-1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [ 2.09620251e-09 7.48717233e-10 1.00527674e-09] [-1.69650940e-09 1.44100601e-09 1.00527674e-09] [-3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [-1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [-2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [ 1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [ 3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-2.09620251e-09 7.48717233e-10 1.00527674e-09] [ 1.69650940e-09 1.44100601e-09 1.00527674e-09] [-2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [ 1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [ 3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-2.09620251e-09 7.48717233e-10 1.00527674e-09] [ 1.69650940e-09 1.44100601e-09 1.00527674e-09] [-2.09620251e-09 -7.48717233e-10 -1.00527674e-09] [ 1.69650940e-09 -1.44100601e-09 -1.00527674e-09] [ 3.99693110e-10 2.18972324e-09 -1.00527674e-09] [ 3.99693110e-10 -2.18972324e-09 1.00527674e-09] [-2.09620251e-09 7.48717233e-10 1.00527674e-09] [ 1.69650940e-09 1.44100601e-09 1.00527674e-09] [-2.50895179e-10 8.53692763e-10 9.40514308e-10] [-6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [-6.13872031e-10 6.44127980e-10 -9.40514308e-10] [-2.50895179e-10 8.53692763e-10 9.40514308e-10] [-6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [-6.13872031e-10 6.44127980e-10 -9.40514308e-10] [-2.50895179e-10 8.53692763e-10 9.40514308e-10] [-6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [-6.13872031e-10 6.44127980e-10 -9.40514308e-10] [ 2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [ 6.13872031e-10 6.44127980e-10 -9.40514308e-10] [-8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 2.50895179e-10 8.53692763e-10 9.40514308e-10] [ 6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [ 6.13872031e-10 6.44127980e-10 -9.40514308e-10] [-8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 2.50895179e-10 8.53692763e-10 9.40514308e-10] [ 6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 2.50895179e-10 -8.53692763e-10 -9.40514308e-10] [ 6.13872031e-10 6.44127980e-10 -9.40514308e-10] [-8.64767209e-10 2.09564783e-10 -9.40514308e-10] [-8.64767209e-10 -2.09564783e-10 9.40514308e-10] [ 2.50895179e-10 8.53692763e-10 9.40514308e-10] [ 6.13872031e-10 -6.44127980e-10 9.40514308e-10] [ 9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [ 2.45189628e-09 2.46492753e-09 -3.74578639e-10] [-3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 9.08741720e-10 3.35586823e-09 3.74578639e-10] [ 2.45189628e-09 -2.46492753e-09 3.74578639e-10] [ 9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [ 2.45189628e-09 2.46492753e-09 -3.74578639e-10] [-3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 9.08741720e-10 3.35586823e-09 3.74578639e-10] [ 2.45189628e-09 -2.46492753e-09 3.74578639e-10] [ 9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [ 2.45189628e-09 2.46492753e-09 -3.74578639e-10] [-3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 9.08741720e-10 3.35586823e-09 3.74578639e-10] [ 2.45189628e-09 -2.46492753e-09 3.74578639e-10] [-9.08741720e-10 3.35586823e-09 3.74578639e-10] [-2.45189628e-09 -2.46492753e-09 3.74578639e-10] [ 3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [-2.45189628e-09 2.46492753e-09 -3.74578639e-10] [-9.08741720e-10 3.35586823e-09 3.74578639e-10] [-2.45189628e-09 -2.46492753e-09 3.74578639e-10] [ 3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [-2.45189628e-09 2.46492753e-09 -3.74578639e-10] [-9.08741720e-10 3.35586823e-09 3.74578639e-10] [-2.45189628e-09 -2.46492753e-09 3.74578639e-10] [ 3.36063800e-09 -8.90940701e-10 3.74578639e-10] [ 3.36063800e-09 8.90940701e-10 -3.74578639e-10] [-9.08741720e-10 -3.35586823e-09 -3.74578639e-10] [-2.45189628e-09 2.46492753e-09 -3.74578639e-10]] stress = [ 2.17860123e-10 2.17860123e-10 2.35241357e-10 6.80102344e-26 2.64392410e-26 -4.92029781e-26] energy per atom = -6.81002549879217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0