element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 16:22:52 -298.234221 4.570790 BFGS: 1 16:22:52 -303.867526 3.727391 BFGS: 2 16:22:52 -307.032871 2.809946 BFGS: 3 16:22:52 -308.875477 1.730625 BFGS: 4 16:22:52 -309.933734 1.095351 BFGS: 5 16:22:52 -310.548421 1.147217 BFGS: 6 16:22:52 -310.963696 0.902039 BFGS: 7 16:22:52 -311.383691 0.875675 BFGS: 8 16:22:52 -311.732004 0.674521 BFGS: 9 16:22:52 -311.975581 0.504760 BFGS: 10 16:22:52 -312.108378 0.607708 BFGS: 11 16:22:52 -312.235297 0.549643 BFGS: 12 16:22:52 -312.344211 0.371895 BFGS: 13 16:22:52 -312.403232 0.255839 BFGS: 14 16:22:52 -312.430721 0.209008 BFGS: 15 16:22:52 -312.449617 0.143162 BFGS: 16 16:22:52 -312.462804 0.118779 BFGS: 17 16:22:52 -312.468608 0.095743 BFGS: 18 16:22:52 -312.471530 0.086479 BFGS: 19 16:22:53 -312.474259 0.071248 BFGS: 20 16:22:53 -312.477666 0.066987 BFGS: 21 16:22:53 -312.481527 0.066628 BFGS: 22 16:22:53 -312.485170 0.072503 BFGS: 23 16:22:53 -312.488218 0.082356 BFGS: 24 16:22:53 -312.491226 0.081880 BFGS: 25 16:22:53 -312.494969 0.079851 BFGS: 26 16:22:53 -312.499587 0.079436 BFGS: 27 16:22:53 -312.504467 0.102613 BFGS: 28 16:22:53 -312.509072 0.116808 BFGS: 29 16:22:53 -312.513982 0.123753 BFGS: 30 16:22:53 -312.520688 0.125480 BFGS: 31 16:22:53 -312.528669 0.114415 BFGS: 32 16:22:53 -312.536457 0.087553 BFGS: 33 16:22:53 -312.542915 0.068664 BFGS: 34 16:22:53 -312.546008 0.071021 BFGS: 35 16:22:53 -312.549531 0.073233 BFGS: 36 16:22:53 -312.555010 0.100145 BFGS: 37 16:22:53 -312.562201 0.101939 BFGS: 38 16:22:53 -312.568350 0.092977 BFGS: 39 16:22:53 -312.572434 0.077939 BFGS: 40 16:22:53 -312.574896 0.073511 BFGS: 41 16:22:53 -312.578018 0.076563 BFGS: 42 16:22:53 -312.581465 0.069955 BFGS: 43 16:22:53 -312.584116 0.047844 BFGS: 44 16:22:53 -312.585430 0.032850 BFGS: 45 16:22:53 -312.586197 0.039030 BFGS: 46 16:22:53 -312.586857 0.032178 BFGS: 47 16:22:53 -312.587439 0.035318 BFGS: 48 16:22:53 -312.587928 0.033895 BFGS: 49 16:22:53 -312.588570 0.033497 BFGS: 50 16:22:54 -312.589944 0.049526 BFGS: 51 16:22:54 -312.593252 0.080219 BFGS: 52 16:22:54 -312.597434 0.099664 BFGS: 53 16:22:54 -312.602331 0.111103 BFGS: 54 16:22:54 -312.607797 0.117551 BFGS: 55 16:22:54 -312.613680 0.121197 BFGS: 56 16:22:54 -312.619847 0.122279 BFGS: 57 16:22:54 -312.626177 0.121323 BFGS: 58 16:22:54 -312.632554 0.118717 BFGS: 59 16:22:55 -312.638876 0.114771 BFGS: 60 16:22:55 -312.645052 0.109747 BFGS: 61 16:22:55 -312.651006 0.103865 BFGS: 62 16:22:55 -312.656680 0.097316 BFGS: 63 16:22:55 -312.662030 0.090260 BFGS: 64 16:22:55 -312.667028 0.082835 BFGS: 65 16:22:55 -312.671655 0.075155 BFGS: 66 16:22:55 -312.675904 0.071678 BFGS: 67 16:22:55 -312.679774 0.078241 BFGS: 68 16:22:55 -312.683269 0.084712 BFGS: 69 16:22:56 -312.686399 0.091076 BFGS: 70 16:22:56 -312.689179 0.097317 BFGS: 71 16:22:56 -312.691624 0.103420 BFGS: 72 16:22:56 -312.693754 0.109370 BFGS: 73 16:22:56 -312.695593 0.115149 BFGS: 74 16:22:56 -312.697168 0.120738 BFGS: 75 16:22:56 -312.698510 0.126114 BFGS: 76 16:22:56 -312.699656 0.131249 BFGS: 77 16:22:57 -312.700653 0.136115 BFGS: 78 16:22:57 -312.701551 0.140679 BFGS: 79 16:22:57 -312.702410 0.144917 BFGS: 80 16:22:57 -312.703291 0.148819 BFGS: 81 16:22:57 -312.704248 0.152396 BFGS: 82 16:22:57 -312.705319 0.155677 BFGS: 83 16:22:57 -312.706529 0.158701 BFGS: 84 16:22:57 -312.707888 0.161508 BFGS: 85 16:22:57 -312.709398 0.164135 BFGS: 86 16:22:57 -312.711055 0.166611 BFGS: 87 16:22:58 -312.712851 0.168965 BFGS: 88 16:22:58 -312.714777 0.171216 BFGS: 89 16:22:58 -312.716823 0.173382 BFGS: 90 16:22:58 -312.718981 0.175477 BFGS: 91 16:22:58 -312.721241 0.177514 BFGS: 92 16:22:58 -312.723594 0.179503 BFGS: 93 16:22:58 -312.726033 0.181455 BFGS: 94 16:22:58 -312.728548 0.183381 BFGS: 95 16:22:58 -312.731130 0.185298 BFGS: 96 16:22:58 -312.733763 0.187242 BFGS: 97 16:22:58 -312.736317 0.189682 BFGS: 98 16:22:58 -312.739657 0.190174 BFGS: 99 16:22:59 -312.742828 0.191779 BFGS: 100 16:22:59 -312.749103 0.182963 BFGS: 101 16:22:59 -312.753501 0.181896 BFGS: 102 16:22:59 -312.757634 0.183116 BFGS: 103 16:22:59 -312.762546 0.181805 BFGS: 104 16:22:59 -312.770131 0.173279 BFGS: 105 16:22:59 -312.775413 0.172826 BFGS: 106 16:22:59 -312.780934 0.172499 BFGS: 107 16:22:59 -312.786729 0.172127 BFGS: 108 16:23:00 -312.792786 0.171688 BFGS: 109 16:23:00 -312.799089 0.171188 BFGS: 110 16:23:00 -312.805625 0.170631 BFGS: 111 16:23:00 -312.812383 0.170019 BFGS: 112 16:23:00 -312.819350 0.169355 BFGS: 113 16:23:00 -312.826516 0.168642 BFGS: 114 16:23:00 -312.833871 0.167883 BFGS: 115 16:23:00 -312.841406 0.167079 BFGS: 116 16:23:00 -312.849110 0.166233 BFGS: 117 16:23:00 -312.856975 0.165348 BFGS: 118 16:23:00 -312.864993 0.164424 BFGS: 119 16:23:00 -312.873154 0.163463 BFGS: 120 16:23:00 -312.881451 0.162468 BFGS: 121 16:23:00 -312.889877 0.161439 BFGS: 122 16:23:00 -312.898422 0.160379 BFGS: 123 16:23:01 -312.907079 0.159287 BFGS: 124 16:23:01 -312.915841 0.158166 BFGS: 125 16:23:01 -312.924699 0.157017 BFGS: 126 16:23:01 -312.933647 0.155839 BFGS: 127 16:23:01 -312.942677 0.154634 BFGS: 128 16:23:01 -312.951780 0.153400 BFGS: 129 16:23:01 -312.960950 0.152139 BFGS: 130 16:23:01 -312.970178 0.150848 BFGS: 131 16:23:01 -312.979458 0.149523 BFGS: 132 16:23:01 -312.988782 0.148158 BFGS: 133 16:23:01 -312.998145 0.146740 BFGS: 134 16:23:01 -313.007541 0.145233 BFGS: 135 16:23:01 -313.016977 0.143500 BFGS: 136 16:23:01 -313.026586 0.140528 BFGS: 137 16:23:01 -313.035641 0.141931 BFGS: 138 16:23:01 -313.044891 0.141108 BFGS: 139 16:23:01 -313.054132 0.140266 BFGS: 140 16:23:01 -313.063340 0.139488 BFGS: 141 16:23:02 -313.072592 0.138716 BFGS: 142 16:23:02 -313.081878 0.137851 BFGS: 143 16:23:02 -313.091288 0.136841 BFGS: 144 16:23:02 -313.100758 0.135567 BFGS: 145 16:23:02 -313.110414 0.134046 BFGS: 146 16:23:02 -313.120082 0.132110 BFGS: 147 16:23:02 -313.130018 0.129915 BFGS: 148 16:23:02 -313.139780 0.127140 BFGS: 149 16:23:02 -313.149978 0.124241 BFGS: 150 16:23:02 -313.159645 0.120554 BFGS: 151 16:23:02 -313.169493 0.117054 BFGS: 152 16:23:02 -313.179067 0.112525 BFGS: 153 16:23:02 -313.188008 0.108383 BFGS: 154 16:23:02 -313.196872 0.103363 BFGS: 155 16:23:03 -313.204877 0.098689 BFGS: 156 16:23:03 -313.212597 0.093490 BFGS: 157 16:23:03 -313.219638 0.088481 BFGS: 158 16:23:03 -313.226338 0.083114 BFGS: 159 16:23:03 -313.232417 0.077893 BFGS: 160 16:23:03 -313.238167 0.072371 BFGS: 161 16:23:03 -313.243291 0.067015 BFGS: 162 16:23:03 -313.248124 0.061367 BFGS: 163 16:23:03 -313.252338 0.055875 BFGS: 164 16:23:03 -313.256220 0.050206 BFGS: 165 16:23:03 -313.259596 0.044486 BFGS: 166 16:23:03 -313.262517 0.038862 BFGS: 167 16:23:03 -313.265054 0.032880 BFGS: 168 16:23:03 -313.267052 0.027408 BFGS: 169 16:23:04 -313.268747 0.021015 BFGS: 170 16:23:04 -313.269884 0.015771 BFGS: 171 16:23:04 -313.270694 0.009171 BFGS: 172 16:23:04 -313.271037 0.004722 BFGS: 173 16:23:04 -313.271081 0.012642 BFGS: 174 16:23:04 -313.271101 0.007445 BFGS: 175 16:23:04 -313.271143 0.005798 BFGS: 176 16:23:04 -313.271373 0.014255 BFGS: 177 16:23:04 -313.271646 0.023214 BFGS: 178 16:23:04 -313.271908 0.023268 BFGS: 179 16:23:04 -313.272075 0.011283 BFGS: 180 16:23:04 -313.272141 0.009576 BFGS: 181 16:23:04 -313.272168 0.007265 BFGS: 182 16:23:04 -313.272193 0.005719 BFGS: 183 16:23:04 -313.272201 0.002083 BFGS: 184 16:23:04 -313.272203 0.000782 BFGS: 185 16:23:04 -313.272203 0.000577 BFGS: 186 16:23:04 -313.272203 0.000265 BFGS: 187 16:23:04 -313.272203 0.000097 BFGS: 188 16:23:04 -313.272203 0.000082 BFGS: 189 16:23:04 -313.272203 0.000039 BFGS: 190 16:23:04 -313.272203 0.000013 BFGS: 191 16:23:04 -313.272203 0.000003 BFGS: 192 16:23:04 -313.272203 0.000002 BFGS: 193 16:23:05 -313.272203 0.000001 BFGS: 194 16:23:05 -313.272203 0.000000 BFGS: 195 16:23:05 -313.272203 0.000000 BFGS: 196 16:23:05 -313.272203 0.000000 BFGS: 197 16:23:05 -313.272203 0.000000 Minimization converged after 197 steps. Maximum force component: 2.496773916088602e-09 eV/Angstrom Maximum stress component: 1.0411803932035014e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.71674709e-01 7.28325291e-01 7.60797592e-02] [7.28325291e-01 2.71674709e-01 7.60797592e-02] [7.28325291e-01 7.28325291e-01 9.23920241e-01] [2.71674709e-01 2.71674709e-01 9.23920241e-01] [2.28325291e-01 2.28325291e-01 4.23920241e-01] [7.71674709e-01 7.71674709e-01 4.23920241e-01] [7.71674709e-01 2.28325291e-01 5.76079759e-01] [2.28325291e-01 7.71674709e-01 5.76079759e-01] [7.82224890e-01 8.36989390e-02 1.88838388e-01] [2.17775110e-01 9.16301061e-01 1.88838388e-01] [8.36989390e-02 2.17775110e-01 8.11161612e-01] [9.16301061e-01 7.82224890e-01 8.11161612e-01] [7.17775110e-01 5.83698939e-01 3.11161612e-01] [2.82224890e-01 4.16301061e-01 3.11161612e-01] [4.16301061e-01 7.17775110e-01 6.88838388e-01] [5.83698939e-01 2.82224890e-01 6.88838388e-01] [7.82224890e-01 9.16301061e-01 8.11161612e-01] [2.17775110e-01 8.36989389e-02 8.11161612e-01] [9.16301061e-01 2.17775110e-01 1.88838388e-01] [8.36989389e-02 7.82224890e-01 1.88838388e-01] [7.17775110e-01 4.16301061e-01 6.88838388e-01] [2.82224890e-01 5.83698939e-01 6.88838388e-01] [5.83698939e-01 7.17775110e-01 3.11161612e-01] [4.16301061e-01 2.82224890e-01 3.11161612e-01] [9.19111279e-01 8.08887211e-02 8.81443560e-01] [8.08887211e-02 9.19111279e-01 8.81443560e-01] [8.08887211e-02 8.08887211e-02 1.18556440e-01] [9.19111279e-01 9.19111279e-01 1.18556440e-01] [5.80888721e-01 5.80888721e-01 6.18556440e-01] [4.19111279e-01 4.19111279e-01 6.18556440e-01] [4.19111279e-01 5.80888721e-01 3.81443560e-01] [5.80888721e-01 4.19111279e-01 3.81443560e-01] [2.97040700e-01 7.02959300e-01 7.72444021e-01] [7.02959300e-01 2.97040700e-01 7.72444021e-01] [7.02959300e-01 7.02959300e-01 2.27555979e-01] [2.97040700e-01 2.97040700e-01 2.27555979e-01] [2.02959300e-01 2.02959300e-01 7.27555979e-01] [7.97040700e-01 7.97040700e-01 7.27555979e-01] [7.97040700e-01 2.02959300e-01 2.72444021e-01] [2.02959300e-01 7.97040700e-01 2.72444021e-01] [6.62932375e-01 5.00000000e-01 5.00000000e-01] [3.37067625e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.37067625e-01 5.00000000e-01] [5.00000000e-01 6.62932375e-01 5.00000000e-01] [8.37067625e-01 2.90475355e-11 1.00000000e+00] [1.62932375e-01 1.00000000e+00 1.00000000e+00] [1.00000000e+00 8.37067625e-01 6.04538641e-12] [2.90474751e-11 1.62932375e-01 6.04538641e-12]] cellpar = Cell([[13.280856911472487, 6.966361311232708e-36, 8.008342220121445e-38], [3.0582131533281174e-36, 13.280856911472489, 3.633768730252624e-18], [-2.593314963489867e-37, 1.8748322203367637e-18, 5.139628152225866]]) forces = [[ 5.37108535e-11 -1.63670119e-10 1.38808584e-10] [-5.37108535e-11 1.63670119e-10 1.38808584e-10] [-1.63670119e-10 -5.37108535e-11 -1.38808584e-10] [ 1.63670119e-10 5.37108535e-11 -1.38808584e-10] [-5.37108535e-11 -1.63670119e-10 -1.38808584e-10] [ 5.37108535e-11 1.63670119e-10 -1.38808584e-10] [ 1.63670119e-10 -5.37108535e-11 1.38808584e-10] [-1.63670119e-10 5.37108535e-11 1.38808584e-10] [-1.12093254e-09 -3.17992158e-10 -5.55310179e-10] [ 1.12093254e-09 3.17992158e-10 -5.55310179e-10] [-3.17992158e-10 1.12093254e-09 5.55310179e-10] [ 3.17992158e-10 -1.12093254e-09 5.55310179e-10] [ 1.12093254e-09 -3.17992158e-10 5.55310179e-10] [-1.12093254e-09 3.17992158e-10 5.55310179e-10] [ 3.17992158e-10 1.12093254e-09 -5.55310179e-10] [-3.17992158e-10 -1.12093254e-09 -5.55310179e-10] [ 6.54737442e-10 -1.01302969e-09 1.75266619e-09] [-6.54737442e-10 1.01302969e-09 1.75266619e-09] [-1.01302969e-09 -6.54737442e-10 -1.75266619e-09] [ 1.01302969e-09 6.54737442e-10 -1.75266619e-09] [-6.54737442e-10 -1.01302969e-09 -1.75266619e-09] [ 6.54737442e-10 1.01302969e-09 -1.75266619e-09] [ 1.01302969e-09 -6.54737442e-10 1.75266619e-09] [-1.01302969e-09 6.54737442e-10 1.75266619e-09] [ 1.89394863e-09 2.49677392e-09 -5.42438084e-10] [-1.89394863e-09 -2.49677392e-09 -5.42438084e-10] [ 2.49677392e-09 -1.89394863e-09 5.42438084e-10] [-2.49677392e-09 1.89394863e-09 5.42438084e-10] [-1.89394863e-09 2.49677392e-09 5.42438084e-10] [ 1.89394863e-09 -2.49677392e-09 5.42438084e-10] [-2.49677392e-09 -1.89394863e-09 -5.42438084e-10] [ 2.49677392e-09 1.89394863e-09 -5.42438084e-10] [ 8.38924399e-11 -6.79806817e-10 1.15737384e-09] [-8.38924399e-11 6.79806817e-10 1.15737384e-09] [-6.79806817e-10 -8.38924399e-11 -1.15737384e-09] [ 6.79806817e-10 8.38924399e-11 -1.15737384e-09] [-8.38924399e-11 -6.79806817e-10 -1.15737384e-09] [ 8.38924399e-11 6.79806817e-10 -1.15737384e-09] [ 6.79806817e-10 -8.38924399e-11 1.15737384e-09] [-6.79806817e-10 8.38924399e-11 1.15737384e-09] [ 2.46730164e-10 -4.94918185e-10 -1.49467771e-09] [-2.46730164e-10 4.94918185e-10 -1.49467771e-09] [-4.94918185e-10 -2.46730164e-10 1.49467771e-09] [ 4.94918185e-10 2.46730164e-10 1.49467771e-09] [-2.46730164e-10 -4.94918185e-10 1.49467771e-09] [ 2.46730164e-10 4.94918185e-10 1.49467771e-09] [ 4.94918185e-10 -2.46730164e-10 -1.49467771e-09] [-4.94918185e-10 2.46730164e-10 -1.49467771e-09]] stress = [-1.04118039e-11 -1.04118039e-11 -6.24758693e-13 4.63878052e-30 -6.84227766e-49 -2.88427870e-64] energy per atom = -6.526504232408199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_114_4e_2e, while relaxed is A2B_tI48_121_2ij_fi. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.