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 14:11:30 -361.516078 16.4516 BFGS: 1 14:11:30 -371.271887 3.9341 BFGS: 2 14:11:30 -372.503690 2.1731 BFGS: 3 14:11:30 -372.617412 6.2937 BFGS: 4 14:11:30 -373.264578 2.9683 BFGS: 5 14:11:30 -373.583045 1.4792 BFGS: 6 14:11:30 -373.726024 1.0924 BFGS: 7 14:11:31 -373.728336 1.7180 BFGS: 8 14:11:31 -373.865052 0.5702 BFGS: 9 14:11:32 -373.864960 1.2128 BFGS: 10 14:11:32 -373.926067 0.2888 BFGS: 11 14:11:33 -373.957153 0.1672 BFGS: 12 14:11:34 -373.981530 0.2650 BFGS: 13 14:11:34 -373.999825 0.1675 BFGS: 14 14:11:34 -374.018202 0.1192 BFGS: 15 14:11:34 -374.032465 0.1279 BFGS: 16 14:11:35 -374.043668 0.1443 BFGS: 17 14:11:35 -374.054729 0.1200 BFGS: 18 14:11:35 -374.065621 0.1291 BFGS: 19 14:11:35 -374.073052 0.0962 BFGS: 20 14:11:36 -374.076659 0.0663 BFGS: 21 14:11:36 -374.078577 0.0377 BFGS: 22 14:11:37 -374.080000 0.0388 BFGS: 23 14:11:37 -374.080794 0.0399 BFGS: 24 14:11:38 -374.081241 0.0398 BFGS: 25 14:11:39 -374.081593 0.0393 BFGS: 26 14:11:39 -374.082170 0.0387 BFGS: 27 14:11:39 -374.083054 0.0404 BFGS: 28 14:11:40 -374.084226 0.0398 BFGS: 29 14:11:41 -374.085363 0.0387 BFGS: 30 14:11:41 -374.086340 0.0393 BFGS: 31 14:11:41 -374.087269 0.0397 BFGS: 32 14:11:42 -374.088156 0.0397 BFGS: 33 14:11:42 -374.089048 0.0395 BFGS: 34 14:11:42 -374.089941 0.0392 BFGS: 35 14:11:43 -374.091007 0.0528 BFGS: 36 14:11:43 -374.092422 0.0637 BFGS: 37 14:11:44 -374.094449 0.0657 BFGS: 38 14:11:45 -374.097393 0.0722 BFGS: 39 14:11:45 -374.100637 0.0858 BFGS: 40 14:11:45 -374.104231 0.0931 BFGS: 41 14:11:47 -374.108042 0.0973 BFGS: 42 14:11:47 -374.111992 0.1033 BFGS: 43 14:11:48 -374.116028 0.1074 BFGS: 44 14:11:48 -374.120107 0.1102 BFGS: 45 14:11:49 -374.124197 0.1118 BFGS: 46 14:11:50 -374.128268 0.1126 BFGS: 47 14:11:50 -374.132299 0.1125 BFGS: 48 14:11:51 -374.136269 0.1119 BFGS: 49 14:11:52 -374.140160 0.1107 BFGS: 50 14:11:52 -374.143959 0.1090 BFGS: 51 14:11:53 -374.147653 0.1069 BFGS: 52 14:11:54 -374.151232 0.1044 BFGS: 53 14:11:54 -374.154686 0.1016 BFGS: 54 14:11:55 -374.158010 0.0985 BFGS: 55 14:11:55 -374.161195 0.0951 BFGS: 56 14:11:55 -374.164237 0.0915 BFGS: 57 14:11:56 -374.167131 0.0876 BFGS: 58 14:11:57 -374.169874 0.0835 BFGS: 59 14:11:58 -374.172461 0.0792 BFGS: 60 14:11:59 -374.174892 0.0747 BFGS: 61 14:12:00 -374.177163 0.0701 BFGS: 62 14:12:01 -374.179274 0.0652 BFGS: 63 14:12:02 -374.181224 0.0602 BFGS: 64 14:12:03 -374.183013 0.0549 BFGS: 65 14:12:04 -374.184643 0.0495 BFGS: 66 14:12:04 -374.186116 0.0439 BFGS: 67 14:12:05 -374.187438 0.0382 BFGS: 68 14:12:05 -374.188614 0.0340 BFGS: 69 14:12:06 -374.189695 0.0338 BFGS: 70 14:12:07 -374.190659 0.0335 BFGS: 71 14:12:08 -374.191489 0.0332 BFGS: 72 14:12:09 -374.192263 0.0341 BFGS: 73 14:12:10 -374.193038 0.0350 BFGS: 74 14:12:11 -374.193895 0.0351 BFGS: 75 14:12:11 -374.194947 0.0341 BFGS: 76 14:12:12 -374.196341 0.0352 BFGS: 77 14:12:13 -374.198282 0.0417 BFGS: 78 14:12:14 -374.201103 0.0555 BFGS: 79 14:12:15 -374.205522 0.0748 BFGS: 80 14:12:15 -374.210492 0.0909 BFGS: 81 14:12:16 -374.215295 0.0929 BFGS: 82 14:12:17 -374.220156 0.0846 BFGS: 83 14:12:17 -374.228028 0.0784 BFGS: 84 14:12:18 -374.237437 0.0875 BFGS: 85 14:12:19 -374.240756 0.0837 BFGS: 86 14:12:19 -374.243543 0.0801 BFGS: 87 14:12:20 -374.246140 0.0770 BFGS: 88 14:12:21 -374.248639 0.0743 BFGS: 89 14:12:22 -374.251075 0.0717 BFGS: 90 14:12:23 -374.253463 0.0692 BFGS: 91 14:12:24 -374.255810 0.0667 BFGS: 92 14:12:24 -374.258118 0.0643 BFGS: 93 14:12:25 -374.260388 0.0618 BFGS: 94 14:12:26 -374.262619 0.0594 BFGS: 95 14:12:26 -374.264810 0.0570 BFGS: 96 14:12:27 -374.266960 0.0546 BFGS: 97 14:12:27 -374.269068 0.0528 BFGS: 98 14:12:28 -374.271132 0.0512 BFGS: 99 14:12:28 -374.273151 0.0494 BFGS: 100 14:12:29 -374.275124 0.0476 BFGS: 101 14:12:29 -374.277051 0.0457 BFGS: 102 14:12:30 -374.278930 0.0437 BFGS: 103 14:12:30 -374.280760 0.0416 BFGS: 104 14:12:31 -374.282541 0.0394 BFGS: 105 14:12:31 -374.284272 0.0372 BFGS: 106 14:12:32 -374.285953 0.0349 BFGS: 107 14:12:32 -374.287583 0.0335 BFGS: 108 14:12:33 -374.289162 0.0324 BFGS: 109 14:12:33 -374.290690 0.0314 BFGS: 110 14:12:34 -374.292168 0.0316 BFGS: 111 14:12:35 -374.293594 0.0326 BFGS: 112 14:12:35 -374.294971 0.0335 BFGS: 113 14:12:36 -374.296299 0.0343 BFGS: 114 14:12:36 -374.297580 0.0349 BFGS: 115 14:12:37 -374.298817 0.0353 BFGS: 116 14:12:37 -374.300017 0.0354 BFGS: 117 14:12:38 -374.301187 0.0351 BFGS: 118 14:12:39 -374.302346 0.0341 BFGS: 119 14:12:39 -374.303534 0.0319 BFGS: 120 14:12:40 -374.304809 0.0268 BFGS: 121 14:12:40 -374.305633 0.0219 BFGS: 122 14:12:41 -374.306538 0.0156 BFGS: 123 14:12:41 -374.307075 0.0158 BFGS: 124 14:12:42 -374.307399 0.0115 BFGS: 125 14:12:42 -374.307527 0.0110 BFGS: 126 14:12:43 -374.307542 0.0096 BFGS: 127 14:12:44 -374.307571 0.0088 BFGS: 128 14:12:44 -374.307549 0.0086 BFGS: 129 14:12:44 -374.307562 0.0091 BFGS: 130 14:12:45 -374.307574 0.0098 BFGS: 131 14:12:46 -374.307594 0.0108 BFGS: 132 14:12:46 -374.307626 0.0121 BFGS: 133 14:12:47 -374.307678 0.0158 BFGS: 134 14:12:47 -374.307754 0.0207 BFGS: 135 14:12:48 -374.307861 0.0206 BFGS: 136 14:12:48 -374.308006 0.0138 BFGS: 137 14:12:49 -374.308200 0.0143 BFGS: 138 14:12:49 -374.308460 0.0208 BFGS: 139 14:12:50 -374.308836 0.0318 BFGS: 140 14:12:50 -374.309310 0.0375 BFGS: 141 14:12:50 -374.309788 0.0366 BFGS: 142 14:12:51 -374.310316 0.0318 BFGS: 143 14:12:51 -374.310877 0.0273 BFGS: 144 14:12:52 -374.311350 0.0260 BFGS: 145 14:12:52 -374.311734 0.0228 BFGS: 146 14:12:53 -374.311992 0.0171 BFGS: 147 14:12:53 -374.312105 0.0095 BFGS: 148 14:12:53 -374.312134 0.0054 BFGS: 149 14:12:54 -374.312156 0.0053 BFGS: 150 14:12:54 -374.312166 0.0058 BFGS: 151 14:12:55 -374.312227 0.0065 BFGS: 152 14:12:55 -374.312258 0.0070 BFGS: 153 14:12:55 -374.312308 0.0069 BFGS: 154 14:12:56 -374.312366 0.0080 BFGS: 155 14:12:56 -374.312430 0.0093 BFGS: 156 14:12:56 -374.312471 0.0114 BFGS: 157 14:12:57 -374.312603 0.0148 BFGS: 158 14:12:57 -374.312852 0.0222 BFGS: 159 14:12:58 -374.313294 0.0276 BFGS: 160 14:12:58 -374.313764 0.0262 BFGS: 161 14:12:59 -374.314151 0.0201 BFGS: 162 14:12:59 -374.314415 0.0110 BFGS: 163 14:13:00 -374.314499 0.0034 BFGS: 164 14:13:00 -374.314507 0.0021 BFGS: 165 14:13:00 -374.314510 0.0011 BFGS: 166 14:13:01 -374.314510 0.0011 BFGS: 167 14:13:01 -374.314511 0.0012 BFGS: 168 14:13:02 -374.314512 0.0013 BFGS: 169 14:13:02 -374.314554 0.0016 BFGS: 170 14:13:03 -374.314521 0.0024 BFGS: 171 14:13:03 -374.314535 0.0037 BFGS: 172 14:13:04 -374.314568 0.0059 BFGS: 173 14:13:04 -374.314641 0.0088 BFGS: 174 14:13:04 -374.314772 0.0111 BFGS: 175 14:13:05 -374.314939 0.0108 BFGS: 176 14:13:05 -374.315057 0.0086 BFGS: 177 14:13:05 -374.315101 0.0044 BFGS: 178 14:13:06 -374.315111 0.0017 BFGS: 179 14:13:06 -374.315114 0.0016 BFGS: 180 14:13:06 -374.315115 0.0016 BFGS: 181 14:13:07 -374.315115 0.0016 BFGS: 182 14:13:07 -374.315115 0.0016 BFGS: 183 14:13:07 -374.315115 0.0016 BFGS: 184 14:13:08 -374.315116 0.0016 BFGS: 185 14:13:08 -374.315118 0.0016 BFGS: 186 14:13:08 -374.315122 0.0016 BFGS: 187 14:13:08 -374.315133 0.0027 BFGS: 188 14:13:08 -374.315161 0.0048 BFGS: 189 14:13:08 -374.315222 0.0079 BFGS: 190 14:13:08 -374.315295 0.0100 BFGS: 191 14:13:08 -374.315375 0.0114 BFGS: 192 14:13:09 -374.315460 0.0123 BFGS: 193 14:13:09 -374.315549 0.0129 BFGS: 194 14:13:09 -374.315640 0.0133 BFGS: 195 14:13:09 -374.315733 0.0134 BFGS: 196 14:13:09 -374.315825 0.0134 BFGS: 197 14:13:09 -374.315917 0.0132 BFGS: 198 14:13:10 -374.316008 0.0129 BFGS: 199 14:13:10 -374.316096 0.0126 BFGS: 200 14:13:10 -374.316182 0.0121 BFGS: 201 14:13:11 -374.316265 0.0116 BFGS: 202 14:13:11 -374.316344 0.0110 BFGS: 203 14:13:11 -374.316419 0.0104 BFGS: 204 14:13:11 -374.316489 0.0098 BFGS: 205 14:13:11 -374.316555 0.0091 BFGS: 206 14:13:11 -374.316616 0.0083 BFGS: 207 14:13:12 -374.316671 0.0075 BFGS: 208 14:13:12 -374.316721 0.0067 BFGS: 209 14:13:12 -374.316764 0.0059 BFGS: 210 14:13:12 -374.316802 0.0050 BFGS: 211 14:13:12 -374.316833 0.0041 BFGS: 212 14:13:12 -374.316857 0.0032 BFGS: 213 14:13:13 -374.316875 0.0023 BFGS: 214 14:13:13 -374.316885 0.0012 BFGS: 215 14:13:13 -374.316887 0.0002 BFGS: 216 14:13:13 -374.316887 0.0001 BFGS: 217 14:13:13 -374.316887 0.0001 BFGS: 218 14:13:14 -374.316887 0.0000 BFGS: 219 14:13:14 -374.316887 0.0000 BFGS: 220 14:13:14 -374.316887 0.0000 BFGS: 221 14:13:14 -374.316887 0.0000 BFGS: 222 14:13:14 -374.316887 0.0000 BFGS: 223 14:13:14 -374.316887 0.0000 BFGS: 224 14:13:15 -374.316887 0.0000 BFGS: 225 14:13:15 -374.316887 0.0000 BFGS: 226 14:13:15 -374.316887 0.0000 BFGS: 227 14:13:15 -374.316887 0.0000 BFGS: 228 14:13:15 -374.316887 0.0000 Minimization converged after 228 steps. Maximum force component: 2.6568876216332297e-09 eV/Angstrom Maximum stress component: 1.5140535037356224e-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 = [[1.12500816e-33 9.92672373e-01 2.50000000e-01] [5.00000000e-01 5.07327627e-01 7.50000000e-01] [0.00000000e+00 7.32762694e-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] [8.64845014e-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] [8.64845014e-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 9.85934776e-02 1.87541749e-01] [1.33979074e-01 4.01406522e-01 8.12458251e-01] [3.66020926e-01 9.85934776e-02 3.12458251e-01] [4.97971901e-01 7.54091983e-01 4.43039929e-01] [2.02809933e-03 7.45908017e-01 9.43039929e-01] [5.02028099e-01 7.54091983e-01 5.69600706e-02] [9.97971901e-01 7.45908017e-01 5.56960071e-01] [5.02028099e-01 2.45908017e-01 5.56960071e-01] [9.97971901e-01 2.54091983e-01 5.69600706e-02] [4.97971901e-01 2.45908017e-01 9.43039929e-01] [2.02809933e-03 2.54091983e-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 5.29880315e-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 5.29880315e-03] [3.68234248e-01 1.17592443e-01 9.94701197e-01] [1.31765752e-01 3.82407557e-01 4.94701197e-01] [1.54978938e-33 4.00007702e-01 2.50000000e-01] [5.00000000e-01 9.99922981e-02 7.50000000e-01] [0.00000000e+00 5.99992298e-01 7.50000000e-01] [5.00000000e-01 9.00007702e-01 2.50000000e-01] [3.67813370e-01 5.74917209e-01 1.80092256e-01] [1.32186630e-01 9.25082791e-01 6.80092256e-01] [6.32186630e-01 5.74917209e-01 3.19907744e-01] [8.67813370e-01 9.25082791e-01 8.19907744e-01] [6.32186630e-01 4.25082791e-01 8.19907744e-01] [8.67813370e-01 7.49172085e-02 3.19907744e-01] [3.67813370e-01 4.25082791e-01 6.80092256e-01] [1.32186630e-01 7.49172085e-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([[7.888501475542931, 4.0891480951501477e-35, 0.0], [1.503619794625396e-35, 10.790600291787468, 0.0], [0.0, 0.0, 7.445172242942424]]) forces = [[-1.33322848e-45 -9.56780143e-10 3.75885140e-28] [ 1.33322848e-45 9.56780143e-10 1.87942570e-28] [ 1.33322848e-45 9.56780143e-10 -3.75885140e-28] [-1.33322848e-45 -9.56780143e-10 -3.75885140e-28] [ 4.37054211e-10 -2.62859901e-10 6.42781617e-10] [-4.37054211e-10 2.62859901e-10 6.42781617e-10] [-4.37054211e-10 -2.62859901e-10 -6.42781617e-10] [ 4.37054211e-10 2.62859901e-10 -6.42781617e-10] [-4.37054211e-10 2.62859901e-10 -6.42781617e-10] [ 4.37054211e-10 -2.62859901e-10 -6.42781617e-10] [ 4.37054211e-10 2.62859901e-10 6.42781617e-10] [-4.37054211e-10 -2.62859901e-10 6.42781617e-10] [ 5.06459362e-10 -4.61676122e-10 2.65688762e-09] [-5.06459362e-10 4.61676122e-10 2.65688762e-09] [-5.06459362e-10 -4.61676122e-10 -2.65688762e-09] [ 5.06459362e-10 4.61676122e-10 -2.65688762e-09] [-5.06459362e-10 4.61676122e-10 -2.65688762e-09] [ 5.06459362e-10 -4.61676122e-10 -2.65688762e-09] [ 5.06459362e-10 4.61676122e-10 2.65688762e-09] [-5.06459362e-10 -4.61676122e-10 2.65688762e-09] [-2.54284783e-10 4.55932211e-10 1.08156891e-10] [ 2.54284783e-10 -4.55932211e-10 1.08156891e-10] [ 2.54284783e-10 4.55932211e-10 -1.08156891e-10] [-2.54284783e-10 -4.55932211e-10 -1.08156891e-10] [ 2.54284783e-10 -4.55932211e-10 -1.08156891e-10] [-2.54284783e-10 4.55932211e-10 -1.08156891e-10] [-2.54284783e-10 -4.55932211e-10 1.08156891e-10] [ 2.54284783e-10 4.55932211e-10 1.08156891e-10] [ 1.05245176e-10 -3.88889970e-11 -2.07092420e-10] [-1.05245176e-10 3.88889970e-11 -2.07092420e-10] [-1.05245176e-10 -3.88889970e-11 2.07092420e-10] [ 1.05245176e-10 3.88889970e-11 2.07092420e-10] [-1.05245176e-10 3.88889970e-11 2.07092420e-10] [ 1.05245176e-10 -3.88889970e-11 2.07092420e-10] [ 1.05245176e-10 3.88889970e-11 -2.07092420e-10] [-1.05245176e-10 -3.88889970e-11 -2.07092420e-10] [ 3.72886016e-11 -6.86025113e-11 -1.55315450e-10] [-3.72886016e-11 6.86025113e-11 -1.55315450e-10] [-3.72886016e-11 -6.86025113e-11 1.55315450e-10] [ 3.72886016e-11 6.86025113e-11 1.55315450e-10] [-3.72886016e-11 6.86025113e-11 1.55315450e-10] [ 3.72886016e-11 -6.86025113e-11 1.55315450e-10] [ 3.72886016e-11 6.86025113e-11 -1.55315450e-10] [-3.72886016e-11 -6.86025113e-11 -1.55315450e-10] [ 1.88335984e-10 -3.10880080e-10 -1.19351723e-09] [-1.88335984e-10 3.10880080e-10 -1.19351723e-09] [-1.88335984e-10 -3.10880080e-10 1.19351723e-09] [ 1.88335984e-10 3.10880080e-10 1.19351723e-09] [-1.88335984e-10 3.10880080e-10 1.19351723e-09] [ 1.88335984e-10 -3.10880080e-10 1.19351723e-09] [ 1.88335984e-10 3.10880080e-10 -1.19351723e-09] [-1.88335984e-10 -3.10880080e-10 -1.19351723e-09] [-5.26195956e-10 1.90134258e-10 -5.18154526e-10] [ 5.26195956e-10 -1.90134258e-10 -5.18154526e-10] [ 5.26195956e-10 1.90134258e-10 5.18154526e-10] [-5.26195956e-10 -1.90134258e-10 5.18154526e-10] [ 5.26195956e-10 -1.90134258e-10 5.18154526e-10] [-5.26195956e-10 1.90134258e-10 5.18154526e-10] [-5.26195956e-10 -1.90134258e-10 -5.18154526e-10] [ 5.26195956e-10 1.90134258e-10 -5.18154526e-10] [ 2.77640313e-45 1.99246223e-09 6.01416224e-27] [-2.77640313e-45 -1.99246223e-09 0.00000000e+00] [-2.77640313e-45 -1.99246223e-09 -3.00708112e-27] [ 2.77640313e-45 1.99246223e-09 0.00000000e+00] [-6.39468059e-10 2.96904380e-10 -7.33383014e-10] [ 6.39468059e-10 -2.96904380e-10 -7.33383014e-10] [ 6.39468059e-10 2.96904380e-10 7.33383014e-10] [-6.39468059e-10 -2.96904380e-10 7.33383014e-10] [ 6.39468059e-10 -2.96904380e-10 7.33383014e-10] [-6.39468059e-10 2.96904380e-10 7.33383014e-10] [-6.39468059e-10 -2.96904380e-10 -7.33383014e-10] [ 6.39468059e-10 2.96904380e-10 -7.33383014e-10] [-1.30352071e-09 -2.78361957e-10 -6.18833070e-10] [ 1.30352071e-09 2.78361957e-10 -6.18833070e-10] [ 1.30352071e-09 -2.78361957e-10 6.18833070e-10] [-1.30352071e-09 2.78361957e-10 6.18833070e-10] [ 1.30352071e-09 2.78361957e-10 6.18833070e-10] [-1.30352071e-09 -2.78361957e-10 6.18833070e-10] [-1.30352071e-09 2.78361957e-10 -6.18833070e-10] [ 1.30352071e-09 -2.78361957e-10 -6.18833070e-10]] stress = [-1.51405350e-11 -1.46113029e-11 1.06799334e-12 0.00000000e+00 0.00000000e+00 -1.69987379e-47] energy per atom = -4.625131685613168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0