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 17:24:13 -333.973819 1.5217 BFGS: 1 17:24:13 -334.224241 1.5157 BFGS: 2 17:24:13 -334.660863 1.5010 BFGS: 3 17:24:13 -334.989650 1.4857 BFGS: 4 17:24:13 -335.257819 1.4703 BFGS: 5 17:24:13 -335.492342 1.4549 BFGS: 6 17:24:13 -335.708032 1.4397 BFGS: 7 17:24:13 -335.912861 1.4247 BFGS: 8 17:24:13 -336.111098 1.4099 BFGS: 9 17:24:14 -336.305028 1.3953 BFGS: 10 17:24:14 -336.495864 1.3808 BFGS: 11 17:24:14 -336.684237 1.3665 BFGS: 12 17:24:14 -336.870456 1.3523 BFGS: 13 17:24:14 -337.054653 1.3382 BFGS: 14 17:24:14 -337.236868 1.3242 BFGS: 15 17:24:14 -337.417092 1.3103 BFGS: 16 17:24:14 -337.595298 1.2965 BFGS: 17 17:24:15 -337.771451 1.2827 BFGS: 18 17:24:15 -337.945526 1.2690 BFGS: 19 17:24:15 -338.117504 1.2553 BFGS: 20 17:24:15 -338.287376 1.2416 BFGS: 21 17:24:15 -338.455147 1.2279 BFGS: 22 17:24:15 -338.620829 1.2142 BFGS: 23 17:24:15 -338.784444 1.2005 BFGS: 24 17:24:15 -338.946022 1.1869 BFGS: 25 17:24:15 -339.105598 1.1732 BFGS: 26 17:24:15 -339.263211 1.1595 BFGS: 27 17:24:16 -339.418903 1.1457 BFGS: 28 17:24:16 -339.572717 1.1320 BFGS: 29 17:24:16 -339.724697 1.1182 BFGS: 30 17:24:16 -339.874887 1.1044 BFGS: 31 17:24:16 -340.023330 1.0906 BFGS: 32 17:24:16 -340.170065 1.0767 BFGS: 33 17:24:16 -340.315133 1.0628 BFGS: 34 17:24:16 -340.458569 1.0489 BFGS: 35 17:24:16 -340.600408 1.0349 BFGS: 36 17:24:17 -340.740682 1.0208 BFGS: 37 17:24:17 -340.879419 1.0068 BFGS: 38 17:24:17 -341.016644 0.9927 BFGS: 39 17:24:17 -341.152381 0.9785 BFGS: 40 17:24:17 -341.286651 0.9643 BFGS: 41 17:24:17 -341.419471 0.9500 BFGS: 42 17:24:18 -341.550857 0.9357 BFGS: 43 17:24:18 -341.680820 0.9213 BFGS: 44 17:24:18 -341.809372 0.9069 BFGS: 45 17:24:18 -341.936520 0.8925 BFGS: 46 17:24:18 -342.062270 0.8779 BFGS: 47 17:24:19 -342.186627 0.8634 BFGS: 48 17:24:19 -342.309591 0.8487 BFGS: 49 17:24:19 -342.431163 0.8341 BFGS: 50 17:24:19 -342.551342 0.8193 BFGS: 51 17:24:19 -342.670123 0.8045 BFGS: 52 17:24:19 -342.787501 0.7896 BFGS: 53 17:24:19 -342.903471 0.7747 BFGS: 54 17:24:20 -343.018024 0.7598 BFGS: 55 17:24:20 -343.131152 0.7447 BFGS: 56 17:24:20 -343.242844 0.7296 BFGS: 57 17:24:20 -343.353088 0.7145 BFGS: 58 17:24:20 -343.461872 0.6992 BFGS: 59 17:24:20 -343.569182 0.6840 BFGS: 60 17:24:21 -343.675004 0.6686 BFGS: 61 17:24:21 -343.779322 0.6532 BFGS: 62 17:24:21 -343.882120 0.6378 BFGS: 63 17:24:21 -343.983380 0.6222 BFGS: 64 17:24:21 -344.083085 0.6067 BFGS: 65 17:24:21 -344.181217 0.5910 BFGS: 66 17:24:21 -344.277754 0.5753 BFGS: 67 17:24:22 -344.372679 0.5595 BFGS: 68 17:24:22 -344.465969 0.5437 BFGS: 69 17:24:22 -344.557604 0.5278 BFGS: 70 17:24:22 -344.647562 0.5118 BFGS: 71 17:24:22 -344.735820 0.4958 BFGS: 72 17:24:22 -344.822355 0.4797 BFGS: 73 17:24:22 -344.907144 0.4636 BFGS: 74 17:24:22 -344.990163 0.4473 BFGS: 75 17:24:22 -345.071387 0.4311 BFGS: 76 17:24:22 -345.150791 0.4147 BFGS: 77 17:24:23 -345.228349 0.3983 BFGS: 78 17:24:23 -345.304035 0.3819 BFGS: 79 17:24:23 -345.377823 0.3654 BFGS: 80 17:24:23 -345.449685 0.3488 BFGS: 81 17:24:23 -345.519593 0.3322 BFGS: 82 17:24:23 -345.587519 0.3155 BFGS: 83 17:24:23 -345.653435 0.2987 BFGS: 84 17:24:23 -345.717309 0.2819 BFGS: 85 17:24:23 -345.779112 0.2651 BFGS: 86 17:24:24 -345.838814 0.2482 BFGS: 87 17:24:24 -345.896381 0.2312 BFGS: 88 17:24:24 -345.951781 0.2193 BFGS: 89 17:24:24 -346.004981 0.2135 BFGS: 90 17:24:24 -346.055947 0.2075 BFGS: 91 17:24:24 -346.104642 0.2013 BFGS: 92 17:24:24 -346.151030 0.1948 BFGS: 93 17:24:24 -346.195073 0.1881 BFGS: 94 17:24:24 -346.236731 0.1810 BFGS: 95 17:24:25 -346.275965 0.1737 BFGS: 96 17:24:25 -346.312732 0.1660 BFGS: 97 17:24:25 -346.346987 0.1579 BFGS: 98 17:24:25 -346.378687 0.1495 BFGS: 99 17:24:25 -346.407784 0.1405 BFGS: 100 17:24:25 -346.434232 0.1311 BFGS: 101 17:24:25 -346.457989 0.1210 BFGS: 102 17:24:25 -346.479015 0.1102 BFGS: 103 17:24:25 -346.497295 0.0983 BFGS: 104 17:24:26 -346.512866 0.0850 BFGS: 105 17:24:26 -346.525899 0.0782 BFGS: 106 17:24:26 -346.537127 0.0930 BFGS: 107 17:24:26 -346.545537 0.0924 BFGS: 108 17:24:26 -346.564941 0.0710 BFGS: 109 17:24:26 -346.573192 0.0521 BFGS: 110 17:24:27 -346.578530 0.0339 BFGS: 111 17:24:27 -346.581198 0.0351 BFGS: 112 17:24:27 -346.581574 0.0389 BFGS: 113 17:24:27 -346.581836 0.0398 BFGS: 114 17:24:27 -346.582638 0.0396 BFGS: 115 17:24:27 -346.583526 0.0363 BFGS: 116 17:24:27 -346.584301 0.0307 BFGS: 117 17:24:27 -346.584632 0.0272 BFGS: 118 17:24:27 -346.584800 0.0261 BFGS: 119 17:24:27 -346.584985 0.0261 BFGS: 120 17:24:28 -346.585245 0.0272 BFGS: 121 17:24:28 -346.585527 0.0291 BFGS: 122 17:24:28 -346.585796 0.0310 BFGS: 123 17:24:28 -346.586055 0.0321 BFGS: 124 17:24:28 -346.586314 0.0320 BFGS: 125 17:24:28 -346.586535 0.0306 BFGS: 126 17:24:28 -346.586696 0.0287 BFGS: 127 17:24:28 -346.586836 0.0269 BFGS: 128 17:24:28 -346.587022 0.0251 BFGS: 129 17:24:28 -346.587318 0.0229 BFGS: 130 17:24:28 -346.587800 0.0288 BFGS: 131 17:24:28 -346.588552 0.0398 BFGS: 132 17:24:29 -346.589630 0.0430 BFGS: 133 17:24:29 -346.590745 0.0350 BFGS: 134 17:24:29 -346.591828 0.0283 BFGS: 135 17:24:29 -346.592730 0.0290 BFGS: 136 17:24:29 -346.593201 0.0227 BFGS: 137 17:24:29 -346.593497 0.0145 BFGS: 138 17:24:29 -346.593690 0.0093 BFGS: 139 17:24:29 -346.593792 0.0083 BFGS: 140 17:24:29 -346.593857 0.0074 BFGS: 141 17:24:29 -346.593910 0.0063 BFGS: 142 17:24:29 -346.593965 0.0061 BFGS: 143 17:24:29 -346.594021 0.0068 BFGS: 144 17:24:29 -346.594070 0.0066 BFGS: 145 17:24:29 -346.594108 0.0046 BFGS: 146 17:24:29 -346.594133 0.0036 BFGS: 147 17:24:29 -346.594148 0.0031 BFGS: 148 17:24:30 -346.594156 0.0021 BFGS: 149 17:24:30 -346.594161 0.0016 BFGS: 150 17:24:30 -346.594164 0.0010 BFGS: 151 17:24:30 -346.594165 0.0010 BFGS: 152 17:24:30 -346.594166 0.0008 BFGS: 153 17:24:30 -346.594167 0.0006 BFGS: 154 17:24:30 -346.594168 0.0005 BFGS: 155 17:24:30 -346.594168 0.0004 BFGS: 156 17:24:30 -346.594168 0.0004 BFGS: 157 17:24:30 -346.594168 0.0004 BFGS: 158 17:24:30 -346.594168 0.0002 BFGS: 159 17:24:30 -346.594168 0.0002 BFGS: 160 17:24:30 -346.594168 0.0002 BFGS: 161 17:24:30 -346.594168 0.0001 BFGS: 162 17:24:30 -346.594168 0.0001 BFGS: 163 17:24:30 -346.594169 0.0000 BFGS: 164 17:24:30 -346.594169 0.0000 BFGS: 165 17:24:31 -346.594169 0.0000 BFGS: 166 17:24:31 -346.594169 0.0000 BFGS: 167 17:24:31 -346.594169 0.0000 BFGS: 168 17:24:31 -346.594169 0.0000 BFGS: 169 17:24:31 -346.594169 0.0000 BFGS: 170 17:24:31 -346.594169 0.0000 BFGS: 171 17:24:31 -346.594169 0.0000 BFGS: 172 17:24:31 -346.594169 0.0000 BFGS: 173 17:24:31 -346.594169 0.0000 BFGS: 174 17:24:31 -346.594169 0.0000 BFGS: 175 17:24:31 -346.594169 0.0000 BFGS: 176 17:24:31 -346.594169 0.0000 BFGS: 177 17:24:31 -346.594169 0.0000 BFGS: 178 17:24:31 -346.594169 0.0000 BFGS: 179 17:24:31 -346.594169 0.0000 BFGS: 180 17:24:31 -346.594169 0.0000 BFGS: 181 17:24:31 -346.594169 0.0000 BFGS: 182 17:24:31 -346.594169 0.0000 BFGS: 183 17:24:32 -346.594169 0.0000 BFGS: 184 17:24:32 -346.594169 0.0000 BFGS: 185 17:24:32 -346.594169 0.0000 BFGS: 186 17:24:32 -346.594169 0.0000 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