element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 12:55:53 -361.516078 16.451559 BFGS: 1 12:55:53 -371.271887 3.934130 BFGS: 2 12:55:53 -372.503690 2.173119 BFGS: 3 12:55:53 -372.617412 6.293724 BFGS: 4 12:55:53 -373.264578 2.968264 BFGS: 5 12:55:54 -373.583045 1.479208 BFGS: 6 12:55:54 -373.726024 1.092440 BFGS: 7 12:55:54 -373.728336 1.717963 BFGS: 8 12:55:54 -373.865052 0.570212 BFGS: 9 12:55:55 -373.864960 1.212814 BFGS: 10 12:55:56 -373.926067 0.288773 BFGS: 11 12:55:56 -373.957153 0.167188 BFGS: 12 12:55:57 -373.981530 0.264991 BFGS: 13 12:55:58 -373.999825 0.167545 BFGS: 14 12:55:58 -374.018202 0.119239 BFGS: 15 12:55:59 -374.032465 0.127863 BFGS: 16 12:55:59 -374.043668 0.144303 BFGS: 17 12:55:59 -374.054729 0.119959 BFGS: 18 12:56:00 -374.065621 0.129115 BFGS: 19 12:56:00 -374.073052 0.096203 BFGS: 20 12:56:00 -374.076659 0.066284 BFGS: 21 12:56:00 -374.078577 0.037704 BFGS: 22 12:56:00 -374.080000 0.038822 BFGS: 23 12:56:01 -374.080794 0.039886 BFGS: 24 12:56:01 -374.081241 0.039790 BFGS: 25 12:56:02 -374.081593 0.039324 BFGS: 26 12:56:02 -374.082170 0.038683 BFGS: 27 12:56:03 -374.083054 0.040441 BFGS: 28 12:56:03 -374.084226 0.039785 BFGS: 29 12:56:04 -374.085363 0.038668 BFGS: 30 12:56:05 -374.086340 0.039292 BFGS: 31 12:56:05 -374.087269 0.039710 BFGS: 32 12:56:06 -374.088156 0.039736 BFGS: 33 12:56:06 -374.089048 0.039487 BFGS: 34 12:56:07 -374.089941 0.039153 BFGS: 35 12:56:08 -374.091007 0.052831 BFGS: 36 12:56:08 -374.092422 0.063708 BFGS: 37 12:56:09 -374.094449 0.065701 BFGS: 38 12:56:10 -374.097393 0.072211 BFGS: 39 12:56:10 -374.100637 0.085772 BFGS: 40 12:56:11 -374.104231 0.093053 BFGS: 41 12:56:11 -374.108042 0.097280 BFGS: 42 12:56:12 -374.111992 0.103268 BFGS: 43 12:56:12 -374.116028 0.107428 BFGS: 44 12:56:13 -374.120107 0.110184 BFGS: 45 12:56:13 -374.124197 0.111826 BFGS: 46 12:56:14 -374.128268 0.112559 BFGS: 47 12:56:15 -374.132299 0.112534 BFGS: 48 12:56:15 -374.136269 0.111870 BFGS: 49 12:56:16 -374.140160 0.110656 BFGS: 50 12:56:16 -374.143959 0.108968 BFGS: 51 12:56:17 -374.147653 0.106862 BFGS: 52 12:56:18 -374.151232 0.104388 BFGS: 53 12:56:18 -374.154686 0.101583 BFGS: 54 12:56:19 -374.158010 0.098479 BFGS: 55 12:56:19 -374.161195 0.095103 BFGS: 56 12:56:20 -374.164237 0.091474 BFGS: 57 12:56:21 -374.167131 0.087612 BFGS: 58 12:56:22 -374.169874 0.083530 BFGS: 59 12:56:23 -374.172461 0.079239 BFGS: 60 12:56:23 -374.174892 0.074750 BFGS: 61 12:56:24 -374.177163 0.070069 BFGS: 62 12:56:25 -374.179274 0.065202 BFGS: 63 12:56:25 -374.181224 0.060153 BFGS: 64 12:56:26 -374.183013 0.054924 BFGS: 65 12:56:27 -374.184643 0.049516 BFGS: 66 12:56:27 -374.186116 0.043929 BFGS: 67 12:56:28 -374.187438 0.038160 BFGS: 68 12:56:29 -374.188614 0.034000 BFGS: 69 12:56:30 -374.189695 0.033757 BFGS: 70 12:56:30 -374.190659 0.033494 BFGS: 71 12:56:31 -374.191489 0.033197 BFGS: 72 12:56:32 -374.192263 0.034085 BFGS: 73 12:56:32 -374.193038 0.035035 BFGS: 74 12:56:33 -374.193895 0.035137 BFGS: 75 12:56:34 -374.194947 0.034092 BFGS: 76 12:56:35 -374.196341 0.035154 BFGS: 77 12:56:36 -374.198282 0.041702 BFGS: 78 12:56:36 -374.201103 0.055547 BFGS: 79 12:56:37 -374.205522 0.074759 BFGS: 80 12:56:37 -374.210492 0.090899 BFGS: 81 12:56:38 -374.215295 0.092907 BFGS: 82 12:56:39 -374.220156 0.084608 BFGS: 83 12:56:40 -374.228028 0.078386 BFGS: 84 12:56:40 -374.237437 0.087486 BFGS: 85 12:56:41 -374.240756 0.083653 BFGS: 86 12:56:42 -374.243543 0.080089 BFGS: 87 12:56:43 -374.246140 0.077041 BFGS: 88 12:56:43 -374.248639 0.074304 BFGS: 89 12:56:44 -374.251075 0.071723 BFGS: 90 12:56:45 -374.253463 0.069216 BFGS: 91 12:56:45 -374.255810 0.066743 BFGS: 92 12:56:46 -374.258118 0.064287 BFGS: 93 12:56:47 -374.260388 0.061845 BFGS: 94 12:56:48 -374.262619 0.059418 BFGS: 95 12:56:48 -374.264810 0.057014 BFGS: 96 12:56:49 -374.266960 0.054639 BFGS: 97 12:56:50 -374.269068 0.052830 BFGS: 98 12:56:50 -374.271132 0.051164 BFGS: 99 12:56:51 -374.273151 0.049415 BFGS: 100 12:56:52 -374.275124 0.047584 BFGS: 101 12:56:53 -374.277051 0.045666 BFGS: 102 12:56:53 -374.278930 0.043666 BFGS: 103 12:56:54 -374.280760 0.041595 BFGS: 104 12:56:55 -374.282541 0.039429 BFGS: 105 12:56:56 -374.284272 0.037195 BFGS: 106 12:56:56 -374.285953 0.034887 BFGS: 107 12:56:57 -374.287583 0.033543 BFGS: 108 12:56:57 -374.289162 0.032391 BFGS: 109 12:56:58 -374.290690 0.031424 BFGS: 110 12:56:59 -374.292167 0.031646 BFGS: 111 12:56:59 -374.293594 0.032623 BFGS: 112 12:57:00 -374.294971 0.033534 BFGS: 113 12:57:01 -374.296298 0.034294 BFGS: 114 12:57:02 -374.297580 0.034915 BFGS: 115 12:57:02 -374.298817 0.035301 BFGS: 116 12:57:03 -374.300017 0.035388 BFGS: 117 12:57:04 -374.301187 0.035058 BFGS: 118 12:57:04 -374.302347 0.034078 BFGS: 119 12:57:06 -374.303534 0.031923 BFGS: 120 12:57:06 -374.304809 0.026826 BFGS: 121 12:57:07 -374.305633 0.021939 BFGS: 122 12:57:08 -374.306538 0.015581 BFGS: 123 12:57:09 -374.307075 0.015932 BFGS: 124 12:57:09 -374.307399 0.011498 BFGS: 125 12:57:10 -374.307527 0.011107 BFGS: 126 12:57:11 -374.307542 0.009572 BFGS: 127 12:57:11 -374.307569 0.008789 BFGS: 128 12:57:12 -374.307549 0.008589 BFGS: 129 12:57:13 -374.307561 0.009055 BFGS: 130 12:57:14 -374.307574 0.009770 BFGS: 131 12:57:15 -374.307593 0.010767 BFGS: 132 12:57:16 -374.307625 0.012081 BFGS: 133 12:57:17 -374.307676 0.015495 BFGS: 134 12:57:17 -374.307751 0.020357 BFGS: 135 12:57:18 -374.307857 0.020444 BFGS: 136 12:57:19 -374.308001 0.013905 BFGS: 137 12:57:20 -374.308193 0.014235 BFGS: 138 12:57:20 -374.308450 0.020429 BFGS: 139 12:57:21 -374.308821 0.031038 BFGS: 140 12:57:22 -374.309296 0.036893 BFGS: 141 12:57:22 -374.309773 0.036104 BFGS: 142 12:57:23 -374.310300 0.031485 BFGS: 143 12:57:23 -374.310860 0.027370 BFGS: 144 12:57:24 -374.311337 0.026137 BFGS: 145 12:57:25 -374.311725 0.022977 BFGS: 146 12:57:26 -374.311987 0.017351 BFGS: 147 12:57:26 -374.312104 0.009560 BFGS: 148 12:57:27 -374.312133 0.005364 BFGS: 149 12:57:27 -374.312156 0.005258 BFGS: 150 12:57:28 -374.312165 0.005784 BFGS: 151 12:57:28 -374.312226 0.006510 BFGS: 152 12:57:29 -374.312257 0.006926 BFGS: 153 12:57:30 -374.312307 0.006832 BFGS: 154 12:57:31 -374.312365 0.007971 BFGS: 155 12:57:31 -374.312429 0.009258 BFGS: 156 12:57:32 -374.312469 0.011401 BFGS: 157 12:57:33 -374.312600 0.014694 BFGS: 158 12:57:33 -374.312847 0.022002 BFGS: 159 12:57:34 -374.313284 0.027458 BFGS: 160 12:57:35 -374.313755 0.026164 BFGS: 161 12:57:36 -374.314144 0.020198 BFGS: 162 12:57:36 -374.314411 0.011171 BFGS: 163 12:57:37 -374.314499 0.003406 BFGS: 164 12:57:37 -374.314507 0.002092 BFGS: 165 12:57:38 -374.314510 0.001063 BFGS: 166 12:57:38 -374.314510 0.001127 BFGS: 167 12:57:39 -374.314511 0.001228 BFGS: 168 12:57:40 -374.314512 0.001312 BFGS: 169 12:57:40 -374.314554 0.001628 BFGS: 170 12:57:41 -374.314521 0.002379 BFGS: 171 12:57:41 -374.314535 0.003651 BFGS: 172 12:57:42 -374.314567 0.005861 BFGS: 173 12:57:42 -374.314640 0.008776 BFGS: 174 12:57:43 -374.314771 0.011123 BFGS: 175 12:57:44 -374.314938 0.010757 BFGS: 176 12:57:44 -374.315056 0.008600 BFGS: 177 12:57:45 -374.315101 0.004428 BFGS: 178 12:57:46 -374.315111 0.001749 BFGS: 179 12:57:46 -374.315114 0.001576 BFGS: 180 12:57:47 -374.315115 0.001577 BFGS: 181 12:57:48 -374.315115 0.001580 BFGS: 182 12:57:49 -374.315115 0.001584 BFGS: 183 12:57:50 -374.315115 0.001592 BFGS: 184 12:57:51 -374.315116 0.001602 BFGS: 185 12:57:51 -374.315118 0.001616 BFGS: 186 12:57:52 -374.315122 0.001630 BFGS: 187 12:57:53 -374.315133 0.003059 BFGS: 188 12:57:54 -374.315161 0.005550 BFGS: 189 12:57:54 -374.315220 0.008869 BFGS: 190 12:57:55 -374.315293 0.011185 BFGS: 191 12:57:56 -374.315373 0.012703 BFGS: 192 12:57:56 -374.315458 0.013703 BFGS: 193 12:57:57 -374.315547 0.014334 BFGS: 194 12:57:57 -374.315638 0.014667 BFGS: 195 12:57:58 -374.315730 0.014832 BFGS: 196 12:57:58 -374.315823 0.014771 BFGS: 197 12:57:59 -374.315915 0.014556 BFGS: 198 12:57:59 -374.316005 0.014255 BFGS: 199 12:58:00 -374.316094 0.013858 BFGS: 200 12:58:00 -374.316179 0.013338 BFGS: 201 12:58:01 -374.316262 0.012757 BFGS: 202 12:58:02 -374.316341 0.012116 BFGS: 203 12:58:02 -374.316416 0.011421 BFGS: 204 12:58:03 -374.316487 0.010678 BFGS: 205 12:58:03 -374.316553 0.009892 BFGS: 206 12:58:04 -374.316613 0.009067 BFGS: 207 12:58:04 -374.316669 0.008207 BFGS: 208 12:58:05 -374.316719 0.007311 BFGS: 209 12:58:05 -374.316763 0.006382 BFGS: 210 12:58:06 -374.316801 0.005420 BFGS: 211 12:58:07 -374.316832 0.004423 BFGS: 212 12:58:07 -374.316857 0.003387 BFGS: 213 12:58:08 -374.316874 0.002336 BFGS: 214 12:58:09 -374.316885 0.001247 BFGS: 215 12:58:09 -374.316887 0.000210 BFGS: 216 12:58:10 -374.316887 0.000146 BFGS: 217 12:58:11 -374.316887 0.000087 BFGS: 218 12:58:12 -374.316887 0.000040 BFGS: 219 12:58:13 -374.316887 0.000008 BFGS: 220 12:58:14 -374.316887 0.000004 BFGS: 221 12:58:14 -374.316887 0.000001 BFGS: 222 12:58:15 -374.316887 0.000000 BFGS: 223 12:58:15 -374.316887 0.000000 BFGS: 224 12:58:16 -374.316887 0.000000 BFGS: 225 12:58:17 -374.316887 0.000000 BFGS: 226 12:58:18 -374.316887 0.000000 BFGS: 227 12:58:18 -374.316887 0.000000 Minimization converged after 227 steps. Maximum force component: 5.815372706389018e-09 eV/Angstrom Maximum stress component: 7.564051393472049e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.92672373e-01 2.50000000e-01] [5.00000000e-01 5.07327627e-01 7.50000000e-01] [0.00000000e+00 7.32762702e-03 7.50000000e-01] [5.00000000e-01 4.92672373e-01 2.50000000e-01] [2.65298261e-01 6.30842484e-01 3.22486392e-01] [2.34701739e-01 8.69157516e-01 8.22486392e-01] [7.34701739e-01 6.30842484e-01 1.77513608e-01] [7.65298261e-01 8.69157516e-01 6.77513608e-01] [7.34701739e-01 3.69157516e-01 6.77513608e-01] [7.65298261e-01 1.30842484e-01 1.77513608e-01] [2.65298261e-01 3.69157516e-01 8.22486392e-01] [2.34701739e-01 1.30842484e-01 3.22486392e-01] [4.13515499e-01 8.23875975e-01 3.84542798e-01] [8.64845015e-02 6.76124025e-01 8.84542798e-01] [5.86484501e-01 8.23875975e-01 1.15457202e-01] [9.13515499e-01 6.76124025e-01 6.15457202e-01] [5.86484501e-01 1.76124025e-01 6.15457202e-01] [9.13515499e-01 3.23875975e-01 1.15457202e-01] [4.13515499e-01 1.76124025e-01 8.84542798e-01] [8.64845015e-02 3.23875975e-01 3.84542798e-01] [4.50446959e-01 4.33102280e-01 3.56877239e-01] [4.95530410e-02 6.68977204e-02 8.56877239e-01] [5.49553041e-01 4.33102280e-01 1.43122761e-01] [9.50446959e-01 6.68977204e-02 6.43122761e-01] [5.49553041e-01 5.66897720e-01 6.43122761e-01] [9.50446959e-01 9.33102280e-01 1.43122761e-01] [4.50446959e-01 5.66897720e-01 8.56877239e-01] [4.95530410e-02 9.33102280e-01 3.56877239e-01] [3.11399846e-01 6.05433752e-01 4.56159471e-01] [1.88600154e-01 8.94566248e-01 9.56159471e-01] [6.88600154e-01 6.05433752e-01 4.38405294e-02] [8.11399846e-01 8.94566248e-01 5.43840529e-01] [6.88600154e-01 3.94566248e-01 5.43840529e-01] [8.11399846e-01 1.05433752e-01 4.38405294e-02] [3.11399846e-01 3.94566248e-01 9.56159471e-01] [1.88600154e-01 1.05433752e-01 4.56159471e-01] [1.33979074e-01 5.98593478e-01 3.12458251e-01] [3.66020926e-01 9.01406522e-01 8.12458251e-01] [8.66020926e-01 5.98593478e-01 1.87541749e-01] [6.33979074e-01 9.01406522e-01 6.87541749e-01] [8.66020926e-01 4.01406522e-01 6.87541749e-01] [6.33979074e-01 9.85934775e-02 1.87541749e-01] [1.33979074e-01 4.01406522e-01 8.12458251e-01] [3.66020926e-01 9.85934775e-02 3.12458251e-01] [4.97971901e-01 7.54091982e-01 4.43039929e-01] [2.02809936e-03 7.45908018e-01 9.43039929e-01] [5.02028099e-01 7.54091982e-01 5.69600706e-02] [9.97971901e-01 7.45908018e-01 5.56960071e-01] [5.02028099e-01 2.45908018e-01 5.56960071e-01] [9.97971901e-01 2.54091982e-01 5.69600706e-02] [4.97971901e-01 2.45908018e-01 9.43039929e-01] [2.02809936e-03 2.54091982e-01 4.43039929e-01] [3.68234248e-01 8.82407557e-01 4.94701197e-01] [1.31765752e-01 6.17592443e-01 9.94701197e-01] [6.31765752e-01 8.82407557e-01 5.29880316e-03] [8.68234248e-01 6.17592443e-01 5.05298803e-01] [6.31765752e-01 1.17592443e-01 5.05298803e-01] [8.68234248e-01 3.82407557e-01 5.29880316e-03] [3.68234248e-01 1.17592443e-01 9.94701197e-01] [1.31765752e-01 3.82407557e-01 4.94701197e-01] [0.00000000e+00 4.00007702e-01 2.50000000e-01] [5.00000000e-01 9.99922983e-02 7.50000000e-01] [7.07784700e-33 5.99992298e-01 7.50000000e-01] [5.00000000e-01 9.00007702e-01 2.50000000e-01] [3.67813370e-01 5.74917208e-01 1.80092256e-01] [1.32186630e-01 9.25082792e-01 6.80092256e-01] [6.32186630e-01 5.74917208e-01 3.19907744e-01] [8.67813370e-01 9.25082792e-01 8.19907744e-01] [6.32186630e-01 4.25082792e-01 8.19907744e-01] [8.67813370e-01 7.49172084e-02 3.19907744e-01] [3.67813370e-01 4.25082792e-01 6.80092256e-01] [1.32186630e-01 7.49172084e-02 1.80092256e-01] [2.72348359e-01 7.64720277e-01 2.90232486e-01] [2.27651641e-01 7.35279723e-01 7.90232486e-01] [7.27651641e-01 7.64720277e-01 2.09767514e-01] [7.72348359e-01 7.35279723e-01 7.09767514e-01] [7.27651641e-01 2.35279723e-01 7.09767514e-01] [7.72348359e-01 2.64720277e-01 2.09767514e-01] [2.72348359e-01 2.35279723e-01 7.90232486e-01] [2.27651641e-01 2.64720277e-01 2.90232486e-01]] cellpar = Cell([[7.88850147323353, 1.2502423807388151e-35, 0.0], [1.5633875908937795e-35, 10.79060029472116, 0.0], [0.0, 0.0, 7.445172242983853]]) forces = [[-5.55075044e-46 -3.83116316e-10 0.00000000e+00] [ 5.55075044e-46 3.83116316e-10 0.00000000e+00] [ 5.55075044e-46 3.83116316e-10 0.00000000e+00] [-5.55075044e-46 -3.83116316e-10 0.00000000e+00] [ 1.06473294e-10 1.13025125e-10 -7.94293191e-10] [-1.06473294e-10 -1.13025125e-10 -7.94293191e-10] [-1.06473294e-10 1.13025125e-10 7.94293191e-10] [ 1.06473294e-10 -1.13025125e-10 7.94293191e-10] [-1.06473294e-10 -1.13025125e-10 7.94293191e-10] [ 1.06473294e-10 1.13025125e-10 7.94293191e-10] [ 1.06473294e-10 -1.13025125e-10 -7.94293191e-10] [-1.06473294e-10 1.13025125e-10 -7.94293191e-10] [ 9.15666756e-10 2.24980279e-09 5.81537271e-09] [-9.15666756e-10 -2.24980279e-09 5.81537271e-09] [-9.15666756e-10 2.24980279e-09 -5.81537271e-09] [ 9.15666756e-10 -2.24980279e-09 -5.81537271e-09] [-9.15666756e-10 -2.24980279e-09 -5.81537271e-09] [ 9.15666756e-10 2.24980279e-09 -5.81537271e-09] [ 9.15666756e-10 -2.24980279e-09 5.81537271e-09] [-9.15666756e-10 2.24980279e-09 5.81537271e-09] [-5.27951803e-10 6.96357644e-10 -6.33149233e-11] [ 5.27951803e-10 -6.96357644e-10 -6.33149233e-11] [ 5.27951803e-10 6.96357644e-10 6.33149233e-11] [-5.27951803e-10 -6.96357644e-10 6.33149233e-11] [ 5.27951803e-10 -6.96357644e-10 6.33149233e-11] [-5.27951803e-10 6.96357644e-10 6.33149233e-11] [-5.27951803e-10 -6.96357644e-10 -6.33149233e-11] [ 5.27951803e-10 6.96357644e-10 -6.33149233e-11] [ 3.31424216e-10 -3.09966687e-11 -6.57865093e-10] [-3.31424216e-10 3.09966687e-11 -6.57865093e-10] [-3.31424216e-10 -3.09966687e-11 6.57865093e-10] [ 3.31424216e-10 3.09966687e-11 6.57865093e-10] [-3.31424216e-10 3.09966687e-11 6.57865093e-10] [ 3.31424216e-10 -3.09966687e-11 6.57865093e-10] [ 3.31424216e-10 3.09966687e-11 -6.57865093e-10] [-3.31424216e-10 -3.09966687e-11 -6.57865093e-10] [ 1.05411764e-09 1.23394419e-10 4.78415587e-11] [-1.05411764e-09 -1.23394419e-10 4.78415587e-11] [-1.05411764e-09 1.23394419e-10 -4.78415587e-11] [ 1.05411764e-09 -1.23394419e-10 -4.78415587e-11] [-1.05411764e-09 -1.23394419e-10 -4.78415587e-11] [ 1.05411764e-09 1.23394419e-10 -4.78415587e-11] [ 1.05411764e-09 -1.23394419e-10 4.78415587e-11] [-1.05411764e-09 1.23394419e-10 4.78415587e-11] [ 1.72019831e-09 -1.57403385e-09 -2.28052346e-09] [-1.72019831e-09 1.57403385e-09 -2.28052346e-09] [-1.72019831e-09 -1.57403385e-09 2.28052346e-09] [ 1.72019831e-09 1.57403385e-09 2.28052346e-09] [-1.72019831e-09 1.57403385e-09 2.28052346e-09] [ 1.72019831e-09 -1.57403385e-09 2.28052346e-09] [ 1.72019831e-09 1.57403385e-09 -2.28052346e-09] [-1.72019831e-09 -1.57403385e-09 -2.28052346e-09] [-8.15778773e-10 -2.33296361e-11 -2.72305784e-09] [ 8.15778773e-10 2.33296361e-11 -2.72305784e-09] [ 8.15778773e-10 -2.33296361e-11 2.72305784e-09] [-8.15778773e-10 2.33296361e-11 2.72305784e-09] [ 8.15778773e-10 2.33296361e-11 2.72305784e-09] [-8.15778773e-10 -2.33296361e-11 2.72305784e-09] [-8.15778773e-10 2.33296361e-11 -2.72305784e-09] [ 8.15778773e-10 -2.33296361e-11 -2.72305784e-09] [ 3.77678743e-46 2.60676263e-10 0.00000000e+00] [-3.77678743e-46 -2.60676263e-10 0.00000000e+00] [-3.77678743e-46 -2.60676263e-10 0.00000000e+00] [ 3.77678743e-46 2.60676263e-10 0.00000000e+00] [-1.42057884e-09 1.54628935e-10 4.22359505e-10] [ 1.42057884e-09 -1.54628935e-10 4.22359505e-10] [ 1.42057884e-09 1.54628935e-10 -4.22359505e-10] [-1.42057884e-09 -1.54628935e-10 -4.22359505e-10] [ 1.42057884e-09 -1.54628935e-10 -4.22359505e-10] [-1.42057884e-09 1.54628935e-10 -4.22359505e-10] [-1.42057884e-09 -1.54628935e-10 4.22359505e-10] [ 1.42057884e-09 1.54628935e-10 4.22359505e-10] [-2.44758877e-09 -1.45602465e-09 -1.10699363e-09] [ 2.44758877e-09 1.45602465e-09 -1.10699363e-09] [ 2.44758877e-09 -1.45602465e-09 1.10699363e-09] [-2.44758877e-09 1.45602465e-09 1.10699363e-09] [ 2.44758877e-09 1.45602465e-09 1.10699363e-09] [-2.44758877e-09 -1.45602465e-09 1.10699363e-09] [-2.44758877e-09 1.45602465e-09 -1.10699363e-09] [ 2.44758877e-09 -1.45602465e-09 -1.10699363e-09]] stress = [-2.10966356e-12 4.22205095e-12 7.56405139e-11 0.00000000e+00 0.00000000e+00 1.15843142e-33] energy per atom = -4.625131685611882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0