element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 09:50:22 -333.973819 1.521721 BFGS: 1 09:50:22 -334.224241 1.515708 BFGS: 2 09:50:22 -334.660863 1.501033 BFGS: 3 09:50:23 -334.989650 1.485746 BFGS: 4 09:50:23 -335.257819 1.470300 BFGS: 5 09:50:23 -335.492342 1.454924 BFGS: 6 09:50:23 -335.708032 1.439716 BFGS: 7 09:50:23 -335.912861 1.424705 BFGS: 8 09:50:23 -336.111098 1.409893 BFGS: 9 09:50:23 -336.305028 1.395266 BFGS: 10 09:50:23 -336.495864 1.380806 BFGS: 11 09:50:24 -336.684237 1.366493 BFGS: 12 09:50:24 -336.870456 1.352307 BFGS: 13 09:50:24 -337.054653 1.338232 BFGS: 14 09:50:24 -337.236868 1.324249 BFGS: 15 09:50:24 -337.417092 1.310345 BFGS: 16 09:50:24 -337.595298 1.296506 BFGS: 17 09:50:25 -337.771451 1.282718 BFGS: 18 09:50:25 -337.945526 1.268971 BFGS: 19 09:50:25 -338.117504 1.255255 BFGS: 20 09:50:26 -338.287376 1.241561 BFGS: 21 09:50:26 -338.455147 1.227881 BFGS: 22 09:50:26 -338.620829 1.214207 BFGS: 23 09:50:27 -338.784444 1.200533 BFGS: 24 09:50:27 -338.946022 1.186854 BFGS: 25 09:50:27 -339.105598 1.173164 BFGS: 26 09:50:28 -339.263211 1.159459 BFGS: 27 09:50:28 -339.418903 1.145735 BFGS: 28 09:50:29 -339.572717 1.131987 BFGS: 29 09:50:29 -339.724697 1.118213 BFGS: 30 09:50:30 -339.874887 1.104410 BFGS: 31 09:50:30 -340.023330 1.090575 BFGS: 32 09:50:30 -340.170065 1.076705 BFGS: 33 09:50:31 -340.315133 1.062799 BFGS: 34 09:50:31 -340.458569 1.048854 BFGS: 35 09:50:31 -340.600408 1.034868 BFGS: 36 09:50:31 -340.740682 1.020840 BFGS: 37 09:50:31 -340.879419 1.006769 BFGS: 38 09:50:32 -341.016644 0.992652 BFGS: 39 09:50:32 -341.152381 0.978488 BFGS: 40 09:50:32 -341.286651 0.964277 BFGS: 41 09:50:32 -341.419471 0.950017 BFGS: 42 09:50:33 -341.550857 0.935706 BFGS: 43 09:50:33 -341.680820 0.921345 BFGS: 44 09:50:33 -341.809372 0.906931 BFGS: 45 09:50:34 -341.936520 0.892465 BFGS: 46 09:50:34 -342.062270 0.877944 BFGS: 47 09:50:34 -342.186627 0.863369 BFGS: 48 09:50:34 -342.309591 0.848738 BFGS: 49 09:50:34 -342.431163 0.834052 BFGS: 50 09:50:34 -342.551342 0.819308 BFGS: 51 09:50:35 -342.670123 0.804507 BFGS: 52 09:50:35 -342.787501 0.789648 BFGS: 53 09:50:35 -342.903471 0.774731 BFGS: 54 09:50:35 -343.018024 0.759754 BFGS: 55 09:50:35 -343.131152 0.744718 BFGS: 56 09:50:35 -343.242844 0.729622 BFGS: 57 09:50:35 -343.353088 0.714466 BFGS: 58 09:50:35 -343.461872 0.699249 BFGS: 59 09:50:35 -343.569182 0.683971 BFGS: 60 09:50:35 -343.675004 0.668631 BFGS: 61 09:50:36 -343.779322 0.653230 BFGS: 62 09:50:36 -343.882120 0.637767 BFGS: 63 09:50:36 -343.983380 0.622241 BFGS: 64 09:50:37 -344.083085 0.606654 BFGS: 65 09:50:37 -344.181217 0.591004 BFGS: 66 09:50:37 -344.277754 0.575292 BFGS: 67 09:50:38 -344.372679 0.559517 BFGS: 68 09:50:38 -344.465969 0.543680 BFGS: 69 09:50:38 -344.557604 0.527780 BFGS: 70 09:50:38 -344.647562 0.511818 BFGS: 71 09:50:39 -344.735820 0.495793 BFGS: 72 09:50:39 -344.822355 0.479706 BFGS: 73 09:50:39 -344.907144 0.463558 BFGS: 74 09:50:39 -344.990163 0.447347 BFGS: 75 09:50:40 -345.071387 0.431075 BFGS: 76 09:50:40 -345.150791 0.414743 BFGS: 77 09:50:40 -345.228349 0.398349 BFGS: 78 09:50:40 -345.304035 0.381896 BFGS: 79 09:50:41 -345.377823 0.365383 BFGS: 80 09:50:41 -345.449685 0.348811 BFGS: 81 09:50:41 -345.519593 0.332181 BFGS: 82 09:50:41 -345.587519 0.315493 BFGS: 83 09:50:42 -345.653435 0.298749 BFGS: 84 09:50:42 -345.717309 0.281950 BFGS: 85 09:50:42 -345.779112 0.265096 BFGS: 86 09:50:42 -345.838814 0.248188 BFGS: 87 09:50:42 -345.896381 0.231230 BFGS: 88 09:50:43 -345.951781 0.219290 BFGS: 89 09:50:43 -346.004981 0.213528 BFGS: 90 09:50:43 -346.055947 0.207535 BFGS: 91 09:50:43 -346.104642 0.201300 BFGS: 92 09:50:43 -346.151030 0.194810 BFGS: 93 09:50:44 -346.195073 0.188051 BFGS: 94 09:50:44 -346.236731 0.181005 BFGS: 95 09:50:44 -346.275965 0.173653 BFGS: 96 09:50:44 -346.312732 0.165967 BFGS: 97 09:50:44 -346.346987 0.157916 BFGS: 98 09:50:45 -346.378687 0.149459 BFGS: 99 09:50:45 -346.407784 0.140544 BFGS: 100 09:50:45 -346.434232 0.131099 BFGS: 101 09:50:45 -346.457989 0.121024 BFGS: 102 09:50:45 -346.479015 0.110172 BFGS: 103 09:50:46 -346.497295 0.098304 BFGS: 104 09:50:46 -346.512866 0.084989 BFGS: 105 09:50:47 -346.525899 0.078175 BFGS: 106 09:50:47 -346.537127 0.093001 BFGS: 107 09:50:47 -346.545537 0.092420 BFGS: 108 09:50:47 -346.564941 0.071006 BFGS: 109 09:50:48 -346.573192 0.052063 BFGS: 110 09:50:48 -346.578530 0.033944 BFGS: 111 09:50:48 -346.581198 0.035061 BFGS: 112 09:50:49 -346.581574 0.038938 BFGS: 113 09:50:49 -346.581836 0.039807 BFGS: 114 09:50:49 -346.582638 0.039560 BFGS: 115 09:50:50 -346.583526 0.036319 BFGS: 116 09:50:50 -346.584301 0.030676 BFGS: 117 09:50:51 -346.584632 0.027200 BFGS: 118 09:50:51 -346.584800 0.026106 BFGS: 119 09:50:51 -346.584985 0.026101 BFGS: 120 09:50:52 -346.585245 0.027192 BFGS: 121 09:50:52 -346.585527 0.029124 BFGS: 122 09:50:53 -346.585796 0.031021 BFGS: 123 09:50:53 -346.586055 0.032114 BFGS: 124 09:50:53 -346.586314 0.031976 BFGS: 125 09:50:53 -346.586535 0.030565 BFGS: 126 09:50:54 -346.586696 0.028678 BFGS: 127 09:50:54 -346.586836 0.026909 BFGS: 128 09:50:54 -346.587022 0.025051 BFGS: 129 09:50:55 -346.587318 0.022918 BFGS: 130 09:50:55 -346.587800 0.028810 BFGS: 131 09:50:55 -346.588552 0.039816 BFGS: 132 09:50:55 -346.589630 0.043007 BFGS: 133 09:50:55 -346.590745 0.034985 BFGS: 134 09:50:56 -346.591828 0.028263 BFGS: 135 09:50:56 -346.592730 0.028955 BFGS: 136 09:50:56 -346.593201 0.022671 BFGS: 137 09:50:56 -346.593497 0.014494 BFGS: 138 09:50:56 -346.593690 0.009329 BFGS: 139 09:50:56 -346.593792 0.008263 BFGS: 140 09:50:56 -346.593857 0.007409 BFGS: 141 09:50:56 -346.593910 0.006292 BFGS: 142 09:50:56 -346.593965 0.006092 BFGS: 143 09:50:57 -346.594021 0.006828 BFGS: 144 09:50:57 -346.594070 0.006599 BFGS: 145 09:50:57 -346.594108 0.004584 BFGS: 146 09:50:57 -346.594133 0.003567 BFGS: 147 09:50:57 -346.594148 0.003054 BFGS: 148 09:50:57 -346.594156 0.002127 BFGS: 149 09:50:57 -346.594161 0.001597 BFGS: 150 09:50:57 -346.594164 0.001033 BFGS: 151 09:50:57 -346.594165 0.001026 BFGS: 152 09:50:58 -346.594166 0.000847 BFGS: 153 09:50:58 -346.594167 0.000581 BFGS: 154 09:50:58 -346.594168 0.000501 BFGS: 155 09:50:58 -346.594168 0.000366 BFGS: 156 09:50:58 -346.594168 0.000414 BFGS: 157 09:50:58 -346.594168 0.000364 BFGS: 158 09:50:58 -346.594168 0.000241 BFGS: 159 09:50:58 -346.594168 0.000207 BFGS: 160 09:50:58 -346.594168 0.000181 BFGS: 161 09:50:58 -346.594168 0.000140 BFGS: 162 09:50:59 -346.594168 0.000074 BFGS: 163 09:50:59 -346.594169 0.000027 BFGS: 164 09:50:59 -346.594169 0.000014 BFGS: 165 09:50:59 -346.594169 0.000010 BFGS: 166 09:50:59 -346.594169 0.000007 BFGS: 167 09:50:59 -346.594169 0.000004 BFGS: 168 09:50:59 -346.594169 0.000003 BFGS: 169 09:51:00 -346.594169 0.000002 BFGS: 170 09:51:00 -346.594169 0.000001 BFGS: 171 09:51:00 -346.594169 0.000000 BFGS: 172 09:51:00 -346.594169 0.000000 BFGS: 173 09:51:00 -346.594169 0.000000 BFGS: 174 09:51:00 -346.594169 0.000000 BFGS: 175 09:51:00 -346.594169 0.000000 BFGS: 176 09:51:00 -346.594169 0.000000 BFGS: 177 09:51:01 -346.594169 0.000000 BFGS: 178 09:51:01 -346.594169 0.000000 BFGS: 179 09:51:01 -346.594169 0.000000 BFGS: 180 09:51:01 -346.594169 0.000000 BFGS: 181 09:51:01 -346.594169 0.000000 BFGS: 182 09:51:01 -346.594169 0.000000 BFGS: 183 09:51:01 -346.594169 0.000000 BFGS: 184 09:51:01 -346.594169 0.000000 BFGS: 185 09:51:02 -346.594169 0.000000 BFGS: 186 09:51:02 -346.594169 0.000000 Minimization converged after 186 steps. Maximum force component: 8.297073975208688e-09 eV/Angstrom Maximum stress component: 1.572887715549645e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.42032131e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.39569836e-32 1.89522241e-01 9.45618855e-01] [0.00000000e+00 8.10477759e-01 9.45618855e-01] [3.10477759e-01 5.00000000e-01 4.45618855e-01] [6.89522241e-01 5.00000000e-01 4.45618855e-01] [5.00000000e-01 6.89522241e-01 5.54381145e-01] [5.00000000e-01 3.10477759e-01 5.54381145e-01] [1.89522241e-01 0.00000000e+00 5.43811446e-02] [8.10477759e-01 0.00000000e+00 5.43811446e-02] [0.00000000e+00 1.24993277e-01 8.51336069e-01] [0.00000000e+00 8.75006723e-01 8.51336069e-01] [3.75006723e-01 5.00000000e-01 3.51336069e-01] [6.24993277e-01 5.00000000e-01 3.51336069e-01] [5.00000000e-01 6.24993277e-01 6.48663931e-01] [5.00000000e-01 3.75006723e-01 6.48663931e-01] [1.24993277e-01 0.00000000e+00 1.48663931e-01] [8.75006723e-01 0.00000000e+00 1.48663931e-01] [0.00000000e+00 3.80875572e-01 5.22286142e-01] [1.00648886e-32 6.19124428e-01 5.22286142e-01] [1.19124428e-01 5.00000000e-01 2.22861418e-02] [8.80875572e-01 5.00000000e-01 2.22861418e-02] [5.00000000e-01 8.80875572e-01 9.77713858e-01] [5.00000000e-01 1.19124428e-01 9.77713858e-01] [3.80875572e-01 0.00000000e+00 4.77713858e-01] [6.19124428e-01 2.54328029e-33 4.77713858e-01] [3.32046500e-33 2.35615953e-01 6.00298188e-01] [0.00000000e+00 7.64384047e-01 6.00298188e-01] [2.64384047e-01 5.00000000e-01 1.00298188e-01] [7.35615953e-01 5.00000000e-01 1.00298188e-01] [5.00000000e-01 7.35615953e-01 8.99701812e-01] [5.00000000e-01 2.64384047e-01 8.99701812e-01] [2.35615953e-01 0.00000000e+00 3.99701812e-01] [7.64384047e-01 0.00000000e+00 3.99701812e-01] [1.43852809e-32 3.80678134e-01 6.75538417e-01] [0.00000000e+00 6.19321866e-01 6.75538417e-01] [1.19321866e-01 5.00000000e-01 1.75538417e-01] [8.80678134e-01 5.00000000e-01 1.75538417e-01] [5.00000000e-01 8.80678134e-01 8.24461583e-01] [5.00000000e-01 1.19321866e-01 8.24461583e-01] [3.80678134e-01 0.00000000e+00 3.24461583e-01] [6.19321866e-01 0.00000000e+00 3.24461583e-01] [1.84497434e-01 3.15587749e-01 4.70803984e-01] [8.15502566e-01 6.84412251e-01 4.70803984e-01] [1.84412251e-01 6.84497434e-01 9.70803984e-01] [8.15587749e-01 3.15502566e-01 9.70803984e-01] [3.15502566e-01 8.15587749e-01 2.91960162e-02] [6.84497434e-01 1.84412251e-01 2.91960162e-02] [3.15587749e-01 1.84497434e-01 5.29196016e-01] [6.84412251e-01 8.15502566e-01 5.29196016e-01] [3.15502566e-01 1.84412251e-01 2.91960162e-02] [6.84497434e-01 8.15587749e-01 2.91960162e-02] [3.15587749e-01 8.15502566e-01 5.29196016e-01] [6.84412251e-01 1.84497434e-01 5.29196016e-01] [1.84497434e-01 6.84412251e-01 4.70803984e-01] [8.15502566e-01 3.15587749e-01 4.70803984e-01] [1.84412251e-01 3.15502566e-01 9.70803984e-01] [8.15587749e-01 6.84497434e-01 9.70803984e-01] [2.03229337e-01 1.20108903e-01 6.10189495e-01] [7.96770663e-01 8.79891097e-01 6.10189495e-01] [3.79891097e-01 7.03229337e-01 1.10189495e-01] [6.20108903e-01 2.96770663e-01 1.10189495e-01] [2.96770663e-01 6.20108903e-01 8.89810505e-01] [7.03229337e-01 3.79891097e-01 8.89810505e-01] [1.20108903e-01 2.03229337e-01 3.89810505e-01] [8.79891097e-01 7.96770663e-01 3.89810505e-01] [2.96770663e-01 3.79891097e-01 8.89810505e-01] [7.03229337e-01 6.20108903e-01 8.89810505e-01] [1.20108903e-01 7.96770663e-01 3.89810505e-01] [8.79891097e-01 2.03229337e-01 3.89810505e-01] [2.03229337e-01 8.79891097e-01 6.10189495e-01] [7.96770663e-01 1.20108903e-01 6.10189495e-01] [3.79891097e-01 2.96770663e-01 1.10189495e-01] [6.20108903e-01 7.03229337e-01 1.10189495e-01] [3.21745880e-01 2.38980039e-01 6.80468072e-01] [6.78254120e-01 7.61019961e-01 6.80468072e-01] [2.61019961e-01 8.21745880e-01 1.80468072e-01] [7.38980039e-01 1.78254120e-01 1.80468072e-01] [1.78254120e-01 7.38980039e-01 8.19531928e-01] [8.21745880e-01 2.61019961e-01 8.19531928e-01] [2.38980039e-01 3.21745880e-01 3.19531928e-01] [7.61019961e-01 6.78254120e-01 3.19531928e-01] [1.78254120e-01 2.61019961e-01 8.19531928e-01] [8.21745880e-01 7.38980039e-01 8.19531928e-01] [2.38980039e-01 6.78254120e-01 3.19531928e-01] [7.61019961e-01 3.21745880e-01 3.19531928e-01] [3.21745880e-01 7.61019961e-01 6.80468072e-01] [6.78254120e-01 2.38980039e-01 6.80468072e-01] [2.61019961e-01 1.78254120e-01 1.80468072e-01] [7.38980039e-01 8.21745880e-01 1.80468072e-01] [1.83150336e-01 3.83110317e-01 7.32928927e-01] [8.16849664e-01 6.16889683e-01 7.32928927e-01] [1.16889683e-01 6.83150336e-01 2.32928927e-01] [8.83110317e-01 3.16849664e-01 2.32928927e-01] [3.16849664e-01 8.83110317e-01 7.67071073e-01] [6.83150336e-01 1.16889683e-01 7.67071073e-01] [3.83110317e-01 1.83150336e-01 2.67071073e-01] [6.16889683e-01 8.16849664e-01 2.67071073e-01] [3.16849664e-01 1.16889683e-01 7.67071073e-01] [6.83150336e-01 8.83110317e-01 7.67071073e-01] [3.83110317e-01 8.16849664e-01 2.67071073e-01] [6.16889683e-01 1.83150336e-01 2.67071073e-01] [1.83150336e-01 6.16889683e-01 7.32928927e-01] [8.16849664e-01 3.83110317e-01 7.32928927e-01] [1.16889683e-01 3.16849664e-01 2.32928927e-01] [8.83110317e-01 6.83150336e-01 2.32928927e-01]] cellpar = Cell([[9.692955754284222, -1.405140575620149e-37, -8.459135642839999e-39], [-8.658578219118868e-38, 9.692955754284245, -1.2870604941478134e-17], [-5.561242684246351e-38, -3.088740801105899e-17, 23.020858859414343]]) forces = [[-5.97374520e-32 -2.38949808e-31 3.17284908e-49] [-4.26900866e-69 4.77899616e-31 -6.34569817e-49] [ 7.03773226e-47 -8.29707398e-09 1.54786810e-09] [-7.78558187e-47 8.29707398e-09 1.54786810e-09] [ 8.29707398e-09 -2.07655731e-27 1.54786810e-09] [-8.29707398e-09 -2.07679626e-27 1.54786810e-09] [ 7.78558187e-47 -8.29707398e-09 -1.54786810e-09] [ 5.97374520e-32 8.29707398e-09 -1.54786810e-09] [-8.29707398e-09 2.07679626e-27 -1.54786810e-09] [ 8.29707398e-09 2.07667678e-27 -1.54786810e-09] [-2.99835123e-47 2.29374030e-09 3.92999932e-09] [ 1.09957933e-47 -2.29374030e-09 3.92999932e-09] [-2.29374030e-09 -5.27245711e-27 3.92999932e-09] [ 2.29374030e-09 -5.27245711e-27 3.92999932e-09] [-1.09957933e-47 2.29374030e-09 -3.92999932e-09] [ 2.99835123e-47 -2.29374030e-09 -3.92999932e-09] [ 2.29374030e-09 5.27341291e-27 -3.92999932e-09] [-2.29374030e-09 5.27245711e-27 -3.92999932e-09] [ 4.72220573e-47 -5.96927832e-09 2.52537405e-09] [-5.94233553e-47 5.96927832e-09 2.52537405e-09] [ 5.96927832e-09 -3.38832965e-27 2.52537405e-09] [-5.96927832e-09 -3.38832965e-27 2.52537405e-09] [-4.77899616e-31 -5.96927832e-09 -2.52537405e-09] [-4.72220573e-47 5.96927832e-09 -2.52537405e-09] [-5.96927832e-09 3.38880755e-27 -2.52537405e-09] [ 5.96927832e-09 3.38785175e-27 -2.52537405e-09] [-1.39314697e-47 -6.54393055e-10 8.18675136e-09] [-2.56226681e-47 6.54393055e-10 8.18675136e-09] [ 6.54393055e-10 -1.09842787e-26 8.18675136e-09] [-6.54393055e-10 -1.09842787e-26 8.18675136e-09] [ 2.56226681e-47 -6.54393055e-10 -8.18675136e-09] [ 1.39314697e-47 6.54393055e-10 -8.18675136e-09] [-6.54393055e-10 1.09842787e-26 -8.18675136e-09] [ 6.54393055e-10 1.09842787e-26 -8.18675136e-09] [ 9.55799231e-31 3.77822061e-09 -7.63447212e-09] [-9.55799231e-31 -3.77822061e-09 -7.63447212e-09] [-3.77822061e-09 1.02437558e-26 -7.63447212e-09] [ 3.77822061e-09 1.02428000e-26 -7.63447212e-09] [ 1.19474904e-30 3.77822061e-09 7.63447212e-09] [ 7.16849423e-31 -3.77822061e-09 7.63447212e-09] [ 3.77822061e-09 -1.02442337e-26 7.63447212e-09] [-3.77822061e-09 -1.02432779e-26 7.63447212e-09] [ 3.66527196e-09 -2.27175261e-10 -8.96560425e-10] [-3.66527196e-09 2.27175261e-10 -8.96560425e-10] [ 2.27175261e-10 3.66527196e-09 -8.96560425e-10] [-2.27175261e-10 -3.66527196e-09 -8.96560425e-10] [-3.66527196e-09 -2.27175261e-10 8.96560425e-10] [ 3.66527196e-09 2.27175261e-10 8.96560425e-10] [-2.27175261e-10 3.66527196e-09 8.96560425e-10] [ 2.27175261e-10 -3.66527196e-09 8.96560425e-10] [-3.66527196e-09 2.27175261e-10 8.96560425e-10] [ 3.66527196e-09 -2.27175261e-10 8.96560425e-10] [-2.27175261e-10 -3.66527196e-09 8.96560425e-10] [ 2.27175261e-10 3.66527196e-09 8.96560425e-10] [ 3.66527196e-09 2.27175261e-10 -8.96560425e-10] [-3.66527196e-09 -2.27175261e-10 -8.96560425e-10] [ 2.27175261e-10 -3.66527196e-09 -8.96560425e-10] [-2.27175261e-10 3.66527196e-09 -8.96560425e-10] [-3.03851794e-09 4.65685609e-10 3.51751702e-10] [ 3.03851794e-09 -4.65685609e-10 3.51751702e-10] [-4.65685609e-10 -3.03851794e-09 3.51751702e-10] [ 4.65685609e-10 3.03851794e-09 3.51751702e-10] [ 3.03851794e-09 4.65685609e-10 -3.51751702e-10] [-3.03851794e-09 -4.65685609e-10 -3.51751702e-10] [ 4.65685609e-10 -3.03851794e-09 -3.51751702e-10] [-4.65685609e-10 3.03851794e-09 -3.51751702e-10] [ 3.03851794e-09 -4.65685609e-10 -3.51751702e-10] [-3.03851794e-09 4.65685609e-10 -3.51751702e-10] [ 4.65685609e-10 3.03851794e-09 -3.51751702e-10] [-4.65685609e-10 -3.03851794e-09 -3.51751702e-10] [-3.03851794e-09 -4.65685609e-10 3.51751702e-10] [ 3.03851794e-09 4.65685609e-10 3.51751702e-10] [-4.65685609e-10 3.03851794e-09 3.51751702e-10] [ 4.65685609e-10 -3.03851794e-09 3.51751702e-10] [-1.82435690e-09 -4.65763877e-10 1.79309267e-09] [ 1.82435690e-09 4.65763877e-10 1.79309267e-09] [ 4.65763877e-10 -1.82435690e-09 1.79309267e-09] [-4.65763877e-10 1.82435690e-09 1.79309267e-09] [ 1.82435690e-09 -4.65763877e-10 -1.79309267e-09] [-1.82435690e-09 4.65763877e-10 -1.79309267e-09] [-4.65763877e-10 -1.82435690e-09 -1.79309267e-09] [ 4.65763877e-10 1.82435690e-09 -1.79309267e-09] [ 1.82435690e-09 4.65763877e-10 -1.79309267e-09] [-1.82435690e-09 -4.65763877e-10 -1.79309267e-09] [-4.65763877e-10 1.82435690e-09 -1.79309267e-09] [ 4.65763877e-10 -1.82435690e-09 -1.79309267e-09] [-1.82435690e-09 4.65763877e-10 1.79309267e-09] [ 1.82435690e-09 -4.65763877e-10 1.79309267e-09] [ 4.65763877e-10 1.82435690e-09 1.79309267e-09] [-4.65763877e-10 -1.82435690e-09 1.79309267e-09] [ 1.40714128e-09 3.04302536e-09 1.38703595e-09] [-1.40714128e-09 -3.04302536e-09 1.38703595e-09] [-3.04302536e-09 1.40714128e-09 1.38703595e-09] [ 3.04302536e-09 -1.40714128e-09 1.38703595e-09] [-1.40714128e-09 3.04302536e-09 -1.38703595e-09] [ 1.40714128e-09 -3.04302536e-09 -1.38703595e-09] [ 3.04302536e-09 1.40714128e-09 -1.38703595e-09] [-3.04302536e-09 -1.40714128e-09 -1.38703595e-09] [-1.40714128e-09 -3.04302536e-09 -1.38703595e-09] [ 1.40714128e-09 3.04302536e-09 -1.38703595e-09] [ 3.04302536e-09 -1.40714128e-09 -1.38703595e-09] [-3.04302536e-09 1.40714128e-09 -1.38703595e-09] [ 1.40714128e-09 -3.04302536e-09 1.38703595e-09] [-1.40714128e-09 3.04302536e-09 1.38703595e-09] [-3.04302536e-09 -1.40714128e-09 1.38703595e-09] [ 3.04302536e-09 1.40714128e-09 1.38703595e-09]] stress = [ 1.57288772e-12 1.57288772e-12 7.04207635e-13 -2.29165717e-29 -4.41908845e-34 -4.90617374e-50] energy per atom = -3.269756306667827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0