element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP72_56_4e_cde_cd2e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', '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: ['8.0824', '0.99703058', '1.2400525', '0.013900693', '0.14238145', '0.98868389', '0.860206', '0.055287547', '0.94468342', '0.17927352', '0.89536165', '0.079947238', '0.20087739', '0.90501958', '0.9036304', '0.29304731', '0.041904719', '0.060369034', '0.31986719', '0.97508682', '0.99680853', '0.2481071', '0.11920312', '0.28853587', '0.9533161', '0.78538817', '0.11800799', '0.95063541'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.05528755 0.94468342 0.17927352] [0.89536165 0.07994724 0.20087739] [0.90501958 0.9036304 0.29304731] [0.04190472 0.06036903 0.31986719] [0.25 0.25 0.01390069] [0.25 0.75 0.98868389] [0.97508682 0.99680853 0.2481071 ] [0.25 0.25 0.14238145] [0.25 0.75 0.860206 ] [0.11920312 0.28853587 0.9533161 ] [0.78538817 0.11800799 0.95063541]] spacegroup = 56 cell = [[8.0824, 0, 0], [0, 8.0584, 0], [0, 0, 10.0226]] ========================================= Step Time Energy fmax BFGS: 0 22:08:33 -250.158874 2.2855 BFGS: 1 22:08:33 -250.924646 1.6989 BFGS: 2 22:08:33 -251.804342 1.3530 BFGS: 3 22:08:33 -253.071728 1.8109 BFGS: 4 22:08:35 -254.523694 2.8228 BFGS: 5 22:08:36 -256.001490 6.0081 BFGS: 6 22:08:38 -256.984307 7.5185 BFGS: 7 22:08:39 -259.740219 3.3669 BFGS: 8 22:08:41 -261.501124 4.6799 BFGS: 9 22:08:42 -263.200739 7.8183 BFGS: 10 22:08:43 -266.918555 17.7525 BFGS: 11 22:08:44 -266.345527 7.8802 BFGS: 12 22:08:46 -268.420586 17.6943 BFGS: 13 22:08:47 -267.018483 21.3339 BFGS: 14 22:08:48 -270.379272 9.4467 BFGS: 15 22:08:49 -271.263673 5.5967 BFGS: 16 22:08:51 -272.415533 3.1554 BFGS: 17 22:08:52 -273.382156 3.1057 BFGS: 18 22:08:54 -274.049705 2.6894 BFGS: 19 22:08:55 -274.257701 1.7325 BFGS: 20 22:08:56 -274.531228 2.1682 BFGS: 21 22:08:58 -274.840648 2.7275 BFGS: 22 22:08:59 -275.093917 2.6537 BFGS: 23 22:09:00 -275.660381 2.1508 BFGS: 24 22:09:01 -276.127785 2.6415 BFGS: 25 22:09:03 -276.393529 2.7203 BFGS: 26 22:09:04 -276.563446 2.4621 BFGS: 27 22:09:05 -276.663042 2.3661 BFGS: 28 22:09:07 -276.761663 2.0146 BFGS: 29 22:09:08 -276.885932 2.2613 BFGS: 30 22:09:09 -277.077181 2.3461 BFGS: 31 22:09:10 -277.241972 2.2564 BFGS: 32 22:09:12 -277.391940 2.2683 BFGS: 33 22:09:13 -277.523379 2.2450 BFGS: 34 22:09:14 -277.645578 2.1382 BFGS: 35 22:09:15 -277.756016 1.9647 BFGS: 36 22:09:17 -277.861814 1.7326 BFGS: 37 22:09:18 -277.954442 1.4494 BFGS: 38 22:09:19 -278.039892 1.1658 BFGS: 39 22:09:20 -278.116272 1.0387 BFGS: 40 22:09:21 -278.184633 0.9495 BFGS: 41 22:09:22 -278.239149 0.9164 BFGS: 42 22:09:22 -278.290629 1.0975 BFGS: 43 22:09:23 -278.326825 1.2064 BFGS: 44 22:09:24 -278.368742 1.2114 BFGS: 45 22:09:26 -278.426453 0.9880 BFGS: 46 22:09:27 -278.488499 0.4576 BFGS: 47 22:09:29 -278.512250 0.3947 BFGS: 48 22:09:30 -278.545059 0.5449 BFGS: 49 22:09:31 -278.572894 0.6198 BFGS: 50 22:09:32 -278.593361 0.6745 BFGS: 51 22:09:33 -278.614093 0.6922 BFGS: 52 22:09:35 -278.636178 0.7011 BFGS: 53 22:09:36 -278.650221 0.6818 BFGS: 54 22:09:37 -278.660249 0.7360 BFGS: 55 22:09:39 -278.678083 0.8401 BFGS: 56 22:09:41 -278.693200 0.9087 BFGS: 57 22:09:42 -278.718942 0.8752 BFGS: 58 22:09:45 -278.746653 0.8341 BFGS: 59 22:09:46 -278.764003 0.7483 BFGS: 60 22:09:47 -278.780232 0.6777 BFGS: 61 22:09:48 -278.794808 0.5984 BFGS: 62 22:09:50 -278.808305 0.5528 BFGS: 63 22:09:52 -278.820652 0.5106 BFGS: 64 22:09:54 -278.831020 0.4768 BFGS: 65 22:09:55 -278.846446 0.4409 BFGS: 66 22:09:57 -278.860589 0.4072 BFGS: 67 22:09:58 -278.874644 0.3766 BFGS: 68 22:09:59 -278.888037 0.3581 BFGS: 69 22:10:00 -278.899304 0.3643 BFGS: 70 22:10:01 -278.909680 0.3754 BFGS: 71 22:10:02 -278.920390 0.3888 BFGS: 72 22:10:03 -278.936611 0.4075 BFGS: 73 22:10:04 -278.947267 0.4174 BFGS: 74 22:10:05 -278.957622 0.4327 BFGS: 75 22:10:07 -278.968513 0.4437 BFGS: 76 22:10:09 -278.979643 0.4565 BFGS: 77 22:10:11 -278.990645 0.4682 BFGS: 78 22:10:13 -279.001107 0.4786 BFGS: 79 22:10:14 -279.012074 0.4895 BFGS: 80 22:10:16 -279.024862 0.5003 BFGS: 81 22:10:16 -279.035780 0.5095 BFGS: 82 22:10:17 -279.043524 0.5185 BFGS: 83 22:10:19 -279.054390 0.5269 BFGS: 84 22:10:19 -279.065432 0.5356 BFGS: 85 22:10:20 -279.076374 0.5438 BFGS: 86 22:10:21 -279.087477 0.5522 BFGS: 87 22:10:22 -279.098450 0.5598 BFGS: 88 22:10:23 -279.109617 0.5679 BFGS: 89 22:10:24 -279.120586 0.5749 BFGS: 90 22:10:25 -279.135600 0.5828 BFGS: 91 22:10:25 -279.146473 0.5883 BFGS: 92 22:10:26 -279.157868 0.5961 BFGS: 93 22:10:27 -279.174004 0.6014 BFGS: 94 22:10:28 -279.185320 0.6078 BFGS: 95 22:10:29 -279.196340 0.6136 BFGS: 96 22:10:30 -279.208207 0.6203 BFGS: 97 22:10:31 -279.222953 0.6261 BFGS: 98 22:10:32 -279.235623 0.6317 BFGS: 99 22:10:33 -279.250075 0.6380 BFGS: 100 22:10:34 -279.262139 0.6417 BFGS: 101 22:10:35 -279.273441 0.6477 BFGS: 102 22:10:35 -279.284724 0.6523 BFGS: 103 22:10:36 -279.297034 0.6582 BFGS: 104 22:10:37 -279.308360 0.6635 BFGS: 105 22:10:38 -279.319785 0.6677 BFGS: 106 22:10:38 -279.331130 0.6726 BFGS: 107 22:10:39 -279.346442 0.6769 BFGS: 108 22:10:40 -279.358102 0.6932 BFGS: 109 22:10:41 -279.369099 0.6900 BFGS: 110 22:10:41 -279.380648 0.6978 BFGS: 111 22:10:42 -279.391676 0.7019 BFGS: 112 22:10:43 -279.404015 0.7039 BFGS: 113 22:10:44 -279.426891 0.7043 BFGS: 114 22:10:47 -279.438354 0.7192 BFGS: 115 22:10:48 -279.449270 0.7241 BFGS: 116 22:10:49 -279.464412 0.7257 BFGS: 117 22:10:50 -279.475178 0.7266 BFGS: 118 22:10:52 -279.486990 0.7288 BFGS: 119 22:10:53 -279.497857 0.7330 BFGS: 120 22:10:54 -279.508810 0.7337 BFGS: 121 22:10:55 -279.519622 0.7353 BFGS: 122 22:10:56 -279.530654 0.7413 BFGS: 123 22:10:57 -279.539645 0.7455 BFGS: 124 22:10:58 -279.553731 0.7559 BFGS: 125 22:11:00 -279.564528 0.7674 BFGS: 126 22:11:01 -279.575525 0.7779 BFGS: 127 22:11:02 -279.604777 0.7910 BFGS: 128 22:11:03 -279.615944 0.8029 BFGS: 129 22:11:05 -279.626834 0.8124 BFGS: 130 22:11:06 -279.637888 0.8228 BFGS: 131 22:11:07 -279.648839 0.8313 BFGS: 132 22:11:07 -279.662220 0.8409 BFGS: 133 22:11:08 -279.673192 0.8490 BFGS: 134 22:11:08 -279.684251 0.8575 BFGS: 135 22:11:08 -279.698645 0.8679 BFGS: 136 22:11:09 -279.709661 0.8744 BFGS: 137 22:11:10 -279.721682 0.8828 BFGS: 138 22:11:11 -279.732755 0.8901 BFGS: 139 22:11:11 -279.743848 0.8977 BFGS: 140 22:11:12 -279.772843 0.9039 BFGS: 141 22:11:13 -279.777163 0.9117 BFGS: 142 22:11:14 -279.788778 0.9162 BFGS: 143 22:11:14 -279.799836 0.9247 BFGS: 144 22:11:14 -279.811110 0.9318 BFGS: 145 22:11:15 -279.820044 0.9375 BFGS: 146 22:11:16 -279.831400 0.9445 BFGS: 147 22:11:16 -279.849366 0.9502 BFGS: 148 22:11:17 -279.861099 0.9590 BFGS: 149 22:11:17 -279.872448 0.9673 BFGS: 150 22:11:18 -279.883821 0.9715 BFGS: 151 22:11:19 -279.895225 0.9785 BFGS: 152 22:11:20 -279.906615 0.9824 BFGS: 153 22:11:21 -279.918033 0.9885 BFGS: 154 22:11:22 -279.929424 0.9924 BFGS: 155 22:11:23 -279.940861 0.9980 BFGS: 156 22:11:24 -279.952296 1.0020 BFGS: 157 22:11:24 -279.963719 1.0071 BFGS: 158 22:11:25 -279.975185 1.0111 BFGS: 159 22:11:27 -279.987647 1.0167 BFGS: 160 22:11:28 -280.006190 1.0215 BFGS: 161 22:11:30 -280.017548 1.0253 BFGS: 162 22:11:31 -280.040018 1.0306 BFGS: 163 22:11:31 -280.052078 1.0358 BFGS: 164 22:11:32 -280.063642 1.0393 BFGS: 165 22:11:33 -280.077482 1.0444 BFGS: 166 22:11:34 -280.087897 1.0469 BFGS: 167 22:11:35 -280.100712 1.0511 BFGS: 168 22:11:36 -280.114663 1.0498 BFGS: 169 22:11:36 -280.132654 1.0501 BFGS: 170 22:11:37 -280.152297 1.0594 BFGS: 171 22:11:38 -280.164078 1.0582 BFGS: 172 22:11:38 -280.176009 1.0628 BFGS: 173 22:11:39 -280.187941 1.0638 BFGS: 174 22:11:40 -280.202252 1.0663 BFGS: 175 22:11:41 -280.215452 1.0693 BFGS: 176 22:11:42 -280.227438 1.0711 BFGS: 177 22:11:42 -280.239505 1.0731 BFGS: 178 22:11:43 -280.249387 1.0748 BFGS: 179 22:11:44 -280.261664 1.0752 BFGS: 180 22:11:45 -280.298612 1.0799 BFGS: 181 22:11:46 -280.310572 1.0801 BFGS: 182 22:11:46 -280.326013 1.0799 BFGS: 183 22:11:47 -280.338344 1.0821 BFGS: 184 22:11:48 -280.354010 1.0824 BFGS: 185 22:11:49 -280.371058 1.0853 BFGS: 186 22:11:50 -280.383590 1.0850 BFGS: 187 22:11:51 -280.398389 1.0860 BFGS: 188 22:11:52 -280.411284 1.0872 BFGS: 189 22:11:53 -280.427624 1.0897 BFGS: 190 22:11:53 -280.440895 1.0903 BFGS: 191 22:11:54 -280.454332 1.0908 BFGS: 192 22:11:55 -280.481442 1.0936 BFGS: 193 22:11:57 -280.495231 1.0961 BFGS: 194 22:11:58 -280.730901 1.1066 BFGS: 195 22:12:00 -280.752618 1.0954 BFGS: 196 22:12:02 -280.781866 1.1109 BFGS: 197 22:12:03 -280.811297 1.1092 BFGS: 198 22:12:05 -280.857571 1.0859 BFGS: 199 22:12:06 -280.885166 1.0819 BFGS: 200 22:12:08 -280.917682 1.0489 BFGS: 201 22:12:09 -280.952636 1.0219 BFGS: 202 22:12:10 -280.988416 0.9792 BFGS: 203 22:12:11 -281.022135 0.9466 BFGS: 204 22:12:12 -281.059515 0.9011 BFGS: 205 22:12:13 -281.095073 0.8561 BFGS: 206 22:12:14 -281.130450 0.8039 BFGS: 207 22:12:16 -281.165737 0.7476 BFGS: 208 22:12:17 -281.200199 0.7491 BFGS: 209 22:12:18 -281.236121 0.7542 BFGS: 210 22:12:19 -281.275826 0.7525 BFGS: 211 22:12:19 -281.322374 0.8286 BFGS: 212 22:12:20 -281.393572 0.9804 BFGS: 213 22:12:21 -281.460251 1.2228 BFGS: 214 22:12:22 -281.523972 1.3590 BFGS: 215 22:12:22 -281.584736 1.4730 BFGS: 216 22:12:23 -281.637870 1.5299 BFGS: 217 22:12:24 -281.686364 1.5839 BFGS: 218 22:12:24 -281.725536 1.5512 BFGS: 219 22:12:25 -281.752187 1.5224 BFGS: 220 22:12:25 -281.789084 1.4761 BFGS: 221 22:12:26 -281.832532 1.4060 BFGS: 222 22:12:27 -281.873409 1.3500 BFGS: 223 22:12:28 -281.914631 1.2754 BFGS: 224 22:12:29 -281.955077 1.2127 BFGS: 225 22:12:29 -281.990855 1.1399 BFGS: 226 22:12:30 -282.024256 1.0743 BFGS: 227 22:12:31 -282.058123 1.0025 BFGS: 228 22:12:32 -282.091371 0.9394 BFGS: 229 22:12:32 -282.108837 0.9117 BFGS: 230 22:12:33 -282.142184 0.9085 BFGS: 231 22:12:34 -282.158308 0.9046 BFGS: 232 22:12:35 -282.188606 0.8996 BFGS: 233 22:12:36 -282.216846 0.8949 BFGS: 234 22:12:36 -282.243875 0.8931 BFGS: 235 22:12:37 -282.034378 1.0997 BFGS: 236 22:12:38 -282.147684 1.2354 BFGS: 237 22:12:40 -282.231867 1.0420 BFGS: 238 22:12:42 -282.374486 1.1027 BFGS: 239 22:12:43 -282.491118 1.0344 BFGS: 240 22:12:44 -282.647102 0.9799 BFGS: 241 22:12:45 -282.770023 0.9437 BFGS: 242 22:12:46 -282.905434 1.0835 BFGS: 243 22:12:47 -283.062358 1.1223 BFGS: 244 22:12:47 -283.152222 0.9901 BFGS: 245 22:12:49 -283.227792 0.9121 BFGS: 246 22:12:50 -283.288301 0.9446 BFGS: 247 22:12:52 -283.348724 0.8959 BFGS: 248 22:12:53 -283.401988 0.8832 BFGS: 249 22:12:53 -283.450349 0.9697 BFGS: 250 22:12:54 -283.473226 0.9035 BFGS: 251 22:12:55 -283.493639 0.8635 BFGS: 252 22:12:56 -283.503528 0.7617 BFGS: 253 22:12:57 -283.528201 0.6758 BFGS: 254 22:12:58 -283.543512 0.7102 BFGS: 255 22:12:59 -283.555979 0.7417 BFGS: 256 22:13:00 -283.576885 0.7568 BFGS: 257 22:13:01 -283.601569 0.7598 BFGS: 258 22:13:02 -283.617269 0.7570 BFGS: 259 22:13:02 -283.655445 0.7426 BFGS: 260 22:13:03 -283.688671 0.7298 BFGS: 261 22:13:04 -283.703715 0.7393 BFGS: 262 22:13:05 -283.718922 0.7693 BFGS: 263 22:13:06 -283.733306 0.7940 BFGS: 264 22:13:07 -283.747436 0.8126 BFGS: 265 22:13:08 -283.757483 0.8193 BFGS: 266 22:13:08 -283.771614 0.8171 BFGS: 267 22:13:09 -283.783239 0.7980 BFGS: 268 22:13:10 -283.794219 0.7609 BFGS: 269 22:13:11 -283.804298 0.6955 BFGS: 270 22:13:12 -283.816207 0.6615 BFGS: 271 22:13:12 -283.830093 0.6645 BFGS: 272 22:13:13 -283.846150 0.6762 BFGS: 273 22:13:13 -283.865247 0.6861 BFGS: 274 22:13:15 -283.886592 0.7028 BFGS: 275 22:13:16 -283.901179 0.7146 BFGS: 276 22:13:17 -283.912900 0.7258 BFGS: 277 22:13:18 -283.929789 0.7362 BFGS: 278 22:13:19 -283.939331 0.7450 BFGS: 279 22:13:20 -283.961139 0.7712 BFGS: 280 22:13:22 -283.969814 0.8045 BFGS: 281 22:13:24 -283.978459 0.8347 BFGS: 282 22:13:26 -283.987088 0.8603 BFGS: 283 22:13:26 -283.995706 0.8816 BFGS: 284 22:13:27 -284.004525 0.8988 BFGS: 285 22:13:28 -284.016700 0.9119 BFGS: 286 22:13:29 -284.026191 0.9216 BFGS: 287 22:13:30 -284.028542 0.9343 BFGS: 288 22:13:31 -284.036027 0.9321 BFGS: 289 22:13:32 -284.049446 0.9259 BFGS: 290 22:13:33 -284.067306 0.9153 BFGS: 291 22:13:35 -284.076724 0.8982 BFGS: 292 22:13:36 -284.089778 0.8930 BFGS: 293 22:13:37 -284.101537 0.9078 BFGS: 294 22:13:37 -284.113076 0.9278 BFGS: 295 22:13:39 -284.121245 0.9462 BFGS: 296 22:13:40 -284.128880 0.9725 BFGS: 297 22:13:40 -284.134121 0.9954 BFGS: 298 22:13:41 -284.140589 1.0234 BFGS: 299 22:13:42 -284.146750 1.0471 BFGS: 300 22:13:44 -284.157352 1.0687 BFGS: 301 22:13:45 -284.173087 1.0870 BFGS: 302 22:13:46 -284.180280 1.1045 BFGS: 303 22:13:47 -284.186605 1.1125 BFGS: 304 22:13:47 -284.427885 1.1087 BFGS: 305 22:13:48 -284.437801 1.1098 BFGS: 306 22:13:48 -284.470220 1.0833 BFGS: 307 22:13:49 -284.488819 1.0310 BFGS: 308 22:13:50 -284.486327 0.8941 BFGS: 309 22:13:51 -284.500191 0.7911 BFGS: 310 22:13:53 -284.505344 0.5842 BFGS: 311 22:13:54 -284.513879 0.6058 BFGS: 312 22:13:55 -284.524149 0.5389 BFGS: 313 22:13:56 -284.549207 0.5851 BFGS: 314 22:13:57 -284.551997 0.5654 BFGS: 315 22:13:58 -284.559741 0.5879 BFGS: 316 22:13:58 -284.567837 0.6070 BFGS: 317 22:13:59 -284.574685 0.6491 BFGS: 318 22:13:59 -284.580963 0.6551 BFGS: 319 22:14:01 -284.577981 0.6951 BFGS: 320 22:14:02 -284.845592 0.6698 BFGS: 321 22:14:02 -284.860888 0.6249 BFGS: 322 22:14:03 -284.872418 0.5935 BFGS: 323 22:14:04 -284.902386 0.5836 BFGS: 324 22:14:05 -284.913236 0.5818 BFGS: 325 22:14:05 -284.924117 0.5776 BFGS: 326 22:14:06 -284.927736 0.5747 BFGS: 327 22:14:07 -284.938287 0.5708 BFGS: 328 22:14:08 -284.951426 0.5671 BFGS: 329 22:14:09 -284.961539 0.5593 BFGS: 330 22:14:10 -284.971567 0.5538 BFGS: 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00:36:44 -285.328160 0.4683 BFGS: 9686 00:36:45 -285.328462 0.4619 BFGS: 9687 00:36:45 -285.329268 0.4515 BFGS: 9688 00:36:46 -285.329534 0.4567 BFGS: 9689 00:36:47 -285.328160 0.4683 BFGS: 9690 00:36:47 -285.328462 0.4619 BFGS: 9691 00:36:48 -285.329268 0.4515 BFGS: 9692 00:36:49 -285.329534 0.4567 BFGS: 9693 00:36:50 -285.328161 0.4683 BFGS: 9694 00:36:50 -285.328462 0.4619 BFGS: 9695 00:36:51 -285.329268 0.4515 BFGS: 9696 00:36:52 -285.329534 0.4567 BFGS: 9697 00:36:53 -285.328161 0.4683 BFGS: 9698 00:36:53 -285.328463 0.4618 BFGS: 9699 00:36:54 -285.329268 0.4515 BFGS: 9700 00:36:54 -285.329534 0.4567 BFGS: 9701 00:36:55 -285.328161 0.4683 BFGS: 9702 00:36:56 -285.328463 0.4618 BFGS: 9703 00:36:56 -285.329268 0.4515 BFGS: 9704 00:36:57 -285.329534 0.4567 BFGS: 9705 00:36:57 -285.328162 0.4682 BFGS: 9706 00:36:58 -285.328463 0.4618 BFGS: 9707 00:36:59 -285.329268 0.4515 BFGS: 9708 00:36:59 -285.329534 0.4567 BFGS: 9709 00:37:00 -285.328162 0.4682 BFGS: 9710 00:37:01 -285.328463 0.4618 BFGS: 9711 00:37:01 -285.329268 0.4515 BFGS: 9712 00:37:02 -285.329534 0.4567 BFGS: 9713 00:37:02 -285.328163 0.4682 BFGS: 9714 00:37:03 -285.328463 0.4618 BFGS: 9715 00:37:03 -285.329268 0.4515 BFGS: 9716 00:37:04 -285.329534 0.4567 BFGS: 9717 00:37:04 -285.328163 0.4682 BFGS: 9718 00:37:05 -285.328463 0.4618 BFGS: 9719 00:37:06 -285.329267 0.4515 BFGS: 9720 00:37:07 -285.329534 0.4567 BFGS: 9721 00:37:08 -285.328163 0.4682 BFGS: 9722 00:37:08 -285.328464 0.4618 BFGS: 9723 00:37:08 -285.329267 0.4515 BFGS: 9724 00:37:08 -285.329534 0.4567 BFGS: 9725 00:37:08 -285.328164 0.4682 BFGS: 9726 00:37:09 -285.328464 0.4618 BFGS: 9727 00:37:09 -285.329267 0.4515 BFGS: 9728 00:37:09 -285.329533 0.4566 BFGS: 9729 00:37:09 -285.328164 0.4682 BFGS: 9730 00:37:09 -285.328464 0.4618 BFGS: 9731 00:37:09 -285.329267 0.4515 BFGS: 9732 00:37:09 -285.329533 0.4566 BFGS: 9733 00:37:10 -285.328165 0.4682 BFGS: 9734 00:37:10 -285.328464 0.4618 BFGS: 9735 00:37:10 -285.329267 0.4515 BFGS: 9736 00:37:10 -285.329533 0.4566 BFGS: 9737 00:37:10 -285.328165 0.4681 BFGS: 9738 00:37:10 -285.328464 0.4618 BFGS: 9739 00:37:10 -285.329267 0.4515 BFGS: 9740 00:37:11 -285.329533 0.4566 BFGS: 9741 00:37:11 -285.328166 0.4681 BFGS: 9742 00:37:11 -285.328464 0.4618 BFGS: 9743 00:37:11 -285.329267 0.4515 BFGS: 9744 00:37:12 -285.329533 0.4566 BFGS: 9745 00:37:12 -285.328166 0.4681 BFGS: 9746 00:37:12 -285.328465 0.4618 BFGS: 9747 00:37:12 -285.329266 0.4515 BFGS: 9748 00:37:12 -285.329533 0.4566 BFGS: 9749 00:37:12 -285.328167 0.4681 BFGS: 9750 00:37:13 -285.328465 0.4617 BFGS: 9751 00:37:13 -285.329266 0.4514 BFGS: 9752 00:37:14 -285.329533 0.4566 BFGS: 9753 00:37:15 -285.328167 0.4681 BFGS: 9754 00:37:15 -285.328465 0.4617 BFGS: 9755 00:37:15 -285.329266 0.4514 BFGS: 9756 00:37:16 -285.329533 0.4566 BFGS: 9757 00:37:16 -285.328168 0.4681 BFGS: 9758 00:37:17 -285.328465 0.4617 BFGS: 9759 00:37:17 -285.329266 0.4514 BFGS: 9760 00:37:18 -285.329532 0.4566 BFGS: 9761 00:37:19 -285.328168 0.4681 BFGS: 9762 00:37:19 -285.328466 0.4617 BFGS: 9763 00:37:20 -285.329266 0.4514 BFGS: 9764 00:37:21 -285.329532 0.4566 BFGS: 9765 00:37:21 -285.328169 0.4680 BFGS: 9766 00:37:22 -285.328466 0.4617 BFGS: 9767 00:37:23 -285.329265 0.4514 BFGS: 9768 00:37:23 -285.329532 0.4566 BFGS: 9769 00:37:24 -285.328169 0.4680 BFGS: 9770 00:37:24 -285.328466 0.4617 BFGS: 9771 00:37:25 -285.329265 0.4514 BFGS: 9772 00:37:25 -285.329532 0.4566 BFGS: 9773 00:37:26 -285.328170 0.4680 BFGS: 9774 00:37:26 -285.328466 0.4617 BFGS: 9775 00:37:27 -285.329265 0.4514 BFGS: 9776 00:37:27 -285.329532 0.4566 BFGS: 9777 00:37:28 -285.328170 0.4680 BFGS: 9778 00:37:28 -285.329620 0.4600 BFGS: 9779 00:37:29 -285.328385 0.4626 BFGS: 9780 00:37:29 -285.328441 0.4630 BFGS: 9781 00:37:30 -285.329419 0.4562 BFGS: 9782 00:37:31 -285.329543 0.4535 BFGS: 9783 00:37:31 -285.328283 0.4626 BFGS: 9784 00:37:32 -285.329619 0.4604 BFGS: 9785 00:37:33 -285.328420 0.4633 BFGS: 9786 00:37:33 -285.328449 0.4619 BFGS: 9787 00:37:34 -285.329163 0.4470 BFGS: 9788 00:37:34 -285.329498 0.4554 BFGS: 9789 00:37:35 -285.328084 0.4719 BFGS: 9790 00:37:35 -285.328438 0.4626 BFGS: 9791 00:37:36 -285.329193 0.4487 BFGS: 9792 00:37:37 -285.329507 0.4563 BFGS: 9793 00:37:37 -285.328091 0.4715 BFGS: 9794 00:37:38 -285.328433 0.4623 BFGS: 9795 00:37:38 -285.329208 0.4494 BFGS: 9796 00:37:39 -285.329512 0.4566 BFGS: 9797 00:37:40 -285.328094 0.4708 BFGS: 9798 00:37:40 -285.328433 0.4621 BFGS: 9799 00:37:40 -285.329219 0.4503 BFGS: 9800 00:37:40 -285.329516 0.4567 BFGS: 9801 00:37:41 -285.328097 0.4699 BFGS: 9802 00:37:41 -285.328434 0.4621 BFGS: 9803 00:37:41 -285.329228 0.4512 BFGS: 9804 00:37:41 -285.329518 0.4567 BFGS: 9805 00:37:42 -285.328099 0.4691 BFGS: 9806 00:37:42 -285.328434 0.4622 BFGS: 9807 00:37:43 -285.329234 0.4518 BFGS: 9808 00:37:43 -285.329519 0.4567 BFGS: 9809 00:37:44 -285.328099 0.4687 BFGS: 9810 00:37:44 -285.328434 0.4622 BFGS: 9811 00:37:45 -285.329237 0.4521 BFGS: 9812 00:37:45 -285.329520 0.4567 BFGS: 9813 00:37:46 -285.328099 0.4685 BFGS: 9814 00:37:47 -285.328434 0.4622 BFGS: 9815 00:37:48 -285.329238 0.4522 BFGS: 9816 00:37:48 -285.329520 0.4567 BFGS: 9817 00:37:48 -285.328098 0.4685 BFGS: 9818 00:37:49 -285.328433 0.4623 BFGS: 9819 00:37:50 -285.329238 0.4522 BFGS: 9820 00:37:50 -285.329521 0.4567 BFGS: 9821 00:37:51 -285.328097 0.4685 BFGS: 9822 00:37:51 -285.328433 0.4623 BFGS: 9823 00:37:52 -285.329238 0.4522 BFGS: 9824 00:37:53 -285.329521 0.4567 BFGS: 9825 00:37:53 -285.328096 0.4686 BFGS: 9826 00:37:54 -285.328432 0.4623 BFGS: 9827 00:37:55 -285.329237 0.4522 BFGS: 9828 00:37:55 -285.329521 0.4567 BFGS: 9829 00:37:56 -285.328095 0.4687 BFGS: 9830 00:37:56 -285.328431 0.4623 BFGS: 9831 00:37:57 -285.329237 0.4521 BFGS: 9832 00:37:57 -285.329522 0.4567 BFGS: 9833 00:37:58 -285.328094 0.4688 BFGS: 9834 00:37:59 -285.328431 0.4624 BFGS: 9835 00:37:59 -285.329237 0.4521 BFGS: 9836 00:38:00 -285.329522 0.4567 BFGS: 9837 00:38:01 -285.328093 0.4688 BFGS: 9838 00:38:01 -285.328430 0.4624 BFGS: 9839 00:38:02 -285.329236 0.4521 BFGS: 9840 00:38:02 -285.329522 0.4567 BFGS: 9841 00:38:03 -285.328092 0.4689 BFGS: 9842 00:38:03 -285.328430 0.4624 BFGS: 9843 00:38:04 -285.329236 0.4520 BFGS: 9844 00:38:05 -285.329523 0.4567 BFGS: 9845 00:38:06 -285.328091 0.4690 BFGS: 9846 00:38:06 -285.328430 0.4624 BFGS: 9847 00:38:08 -285.329236 0.4520 BFGS: 9848 00:38:08 -285.329523 0.4567 BFGS: 9849 00:38:09 -285.328090 0.4690 BFGS: 9850 00:38:09 -285.328429 0.4625 BFGS: 9851 00:38:10 -285.329235 0.4520 BFGS: 9852 00:38:10 -285.329523 0.4567 BFGS: 9853 00:38:11 -285.328089 0.4691 BFGS: 9854 00:38:12 -285.328429 0.4625 BFGS: 9855 00:38:13 -285.329235 0.4520 BFGS: 9856 00:38:13 -285.329523 0.4567 BFGS: 9857 00:38:14 -285.328088 0.4691 BFGS: 9858 00:38:15 -285.328428 0.4625 BFGS: 9859 00:38:15 -285.329234 0.4519 BFGS: 9860 00:38:16 -285.329523 0.4567 BFGS: 9861 00:38:16 -285.328087 0.4692 BFGS: 9862 00:38:16 -285.328428 0.4625 BFGS: 9863 00:38:17 -285.329234 0.4519 BFGS: 9864 00:38:18 -285.329523 0.4567 BFGS: 9865 00:38:18 -285.328087 0.4692 BFGS: 9866 00:38:19 -285.328428 0.4626 BFGS: 9867 00:38:19 -285.329233 0.4519 BFGS: 9868 00:38:20 -285.329524 0.4567 BFGS: 9869 00:38:21 -285.328086 0.4692 BFGS: 9870 00:38:21 -285.328427 0.4626 BFGS: 9871 00:38:22 -285.329233 0.4519 BFGS: 9872 00:38:22 -285.329524 0.4567 BFGS: 9873 00:38:23 -285.328085 0.4693 BFGS: 9874 00:38:23 -285.328427 0.4626 BFGS: 9875 00:38:24 -285.329232 0.4518 BFGS: 9876 00:38:24 -285.329524 0.4567 BFGS: 9877 00:38:25 -285.328084 0.4693 BFGS: 9878 00:38:25 -285.328427 0.4626 BFGS: 9879 00:38:26 -285.329231 0.4518 BFGS: 9880 00:38:27 -285.329524 0.4567 BFGS: 9881 00:38:27 -285.328083 0.4694 BFGS: 9882 00:38:28 -285.328426 0.4626 BFGS: 9883 00:38:28 -285.329231 0.4518 BFGS: 9884 00:38:29 -285.329524 0.4567 BFGS: 9885 00:38:29 -285.328082 0.4694 BFGS: 9886 00:38:30 -285.328426 0.4626 BFGS: 9887 00:38:30 -285.329230 0.4518 BFGS: 9888 00:38:31 -285.329524 0.4567 BFGS: 9889 00:38:32 -285.328082 0.4695 BFGS: 9890 00:38:32 -285.328426 0.4626 BFGS: 9891 00:38:33 -285.329230 0.4517 BFGS: 9892 00:38:34 -285.329524 0.4567 BFGS: 9893 00:38:34 -285.328081 0.4695 BFGS: 9894 00:38:34 -285.328425 0.4626 BFGS: 9895 00:38:35 -285.329229 0.4517 BFGS: 9896 00:38:35 -285.329524 0.4567 BFGS: 9897 00:38:36 -285.328080 0.4695 BFGS: 9898 00:38:37 -285.328425 0.4627 BFGS: 9899 00:38:37 -285.329228 0.4517 BFGS: 9900 00:38:38 -285.329524 0.4567 BFGS: 9901 00:38:39 -285.328079 0.4696 BFGS: 9902 00:38:39 -285.328425 0.4627 BFGS: 9903 00:38:39 -285.329228 0.4517 BFGS: 9904 00:38:40 -285.329524 0.4567 BFGS: 9905 00:38:40 -285.328079 0.4696 BFGS: 9906 00:38:40 -285.328424 0.4627 BFGS: 9907 00:38:41 -285.329227 0.4516 BFGS: 9908 00:38:41 -285.329524 0.4566 BFGS: 9909 00:38:42 -285.328078 0.4696 BFGS: 9910 00:38:42 -285.328424 0.4627 BFGS: 9911 00:38:43 -285.329227 0.4516 BFGS: 9912 00:38:44 -285.329524 0.4566 BFGS: 9913 00:38:44 -285.328077 0.4696 BFGS: 9914 00:38:44 -285.328424 0.4627 BFGS: 9915 00:38:45 -285.329226 0.4516 BFGS: 9916 00:38:45 -285.329524 0.4566 BFGS: 9917 00:38:45 -285.328076 0.4697 BFGS: 9918 00:38:46 -285.328424 0.4627 BFGS: 9919 00:38:47 -285.329225 0.4516 BFGS: 9920 00:38:47 -285.329524 0.4566 BFGS: 9921 00:38:48 -285.328076 0.4697 BFGS: 9922 00:38:48 -285.328423 0.4627 BFGS: 9923 00:38:49 -285.329225 0.4515 BFGS: 9924 00:38:49 -285.329524 0.4566 BFGS: 9925 00:38:50 -285.328075 0.4697 BFGS: 9926 00:38:50 -285.328423 0.4627 BFGS: 9927 00:38:51 -285.329224 0.4515 BFGS: 9928 00:38:51 -285.329524 0.4566 BFGS: 9929 00:38:52 -285.328074 0.4698 BFGS: 9930 00:38:52 -285.328423 0.4627 BFGS: 9931 00:38:52 -285.329224 0.4515 BFGS: 9932 00:38:52 -285.329524 0.4566 BFGS: 9933 00:38:53 -285.328073 0.4698 BFGS: 9934 00:38:54 -285.328422 0.4627 BFGS: 9935 00:38:54 -285.329223 0.4515 BFGS: 9936 00:38:55 -285.329524 0.4566 BFGS: 9937 00:38:56 -285.328073 0.4698 BFGS: 9938 00:38:57 -285.328422 0.4627 BFGS: 9939 00:38:57 -285.329222 0.4515 BFGS: 9940 00:38:58 -285.329524 0.4566 BFGS: 9941 00:38:59 -285.328072 0.4698 BFGS: 9942 00:38:59 -285.328422 0.4627 BFGS: 9943 00:39:00 -285.329222 0.4514 BFGS: 9944 00:39:00 -285.329524 0.4566 BFGS: 9945 00:39:01 -285.328071 0.4698 BFGS: 9946 00:39:01 -285.328422 0.4627 BFGS: 9947 00:39:02 -285.329221 0.4514 BFGS: 9948 00:39:03 -285.329524 0.4566 BFGS: 9949 00:39:03 -285.328071 0.4699 BFGS: 9950 00:39:04 -285.328422 0.4627 BFGS: 9951 00:39:05 -285.329221 0.4514 BFGS: 9952 00:39:05 -285.329524 0.4566 BFGS: 9953 00:39:06 -285.328070 0.4699 BFGS: 9954 00:39:07 -285.328421 0.4627 BFGS: 9955 00:39:07 -285.329220 0.4514 BFGS: 9956 00:39:08 -285.329524 0.4566 BFGS: 9957 00:39:08 -285.328069 0.4699 BFGS: 9958 00:39:09 -285.328421 0.4627 BFGS: 9959 00:39:10 -285.329219 0.4514 BFGS: 9960 00:39:10 -285.329524 0.4566 BFGS: 9961 00:39:11 -285.328069 0.4699 BFGS: 9962 00:39:12 -285.328421 0.4627 BFGS: 9963 00:39:12 -285.329219 0.4514 BFGS: 9964 00:39:13 -285.329524 0.4566 BFGS: 9965 00:39:14 -285.328068 0.4700 BFGS: 9966 00:39:15 -285.328421 0.4628 BFGS: 9967 00:39:15 -285.329218 0.4513 BFGS: 9968 00:39:16 -285.329523 0.4566 BFGS: 9969 00:39:16 -285.328067 0.4700 BFGS: 9970 00:39:17 -285.328420 0.4628 BFGS: 9971 00:39:17 -285.329218 0.4513 BFGS: 9972 00:39:18 -285.329523 0.4565 BFGS: 9973 00:39:18 -285.328067 0.4700 BFGS: 9974 00:39:18 -285.328420 0.4628 BFGS: 9975 00:39:19 -285.329217 0.4513 BFGS: 9976 00:39:20 -285.329523 0.4565 BFGS: 9977 00:39:21 -285.328066 0.4700 BFGS: 9978 00:39:21 -285.328420 0.4628 BFGS: 9979 00:39:22 -285.329217 0.4513 BFGS: 9980 00:39:22 -285.329523 0.4565 BFGS: 9981 00:39:23 -285.328066 0.4700 BFGS: 9982 00:39:23 -285.328420 0.4628 BFGS: 9983 00:39:24 -285.329216 0.4513 BFGS: 9984 00:39:25 -285.329523 0.4565 BFGS: 9985 00:39:25 -285.328065 0.4700 BFGS: 9986 00:39:25 -285.328419 0.4628 BFGS: 9987 00:39:26 -285.329215 0.4512 BFGS: 9988 00:39:26 -285.329523 0.4565 BFGS: 9989 00:39:27 -285.328064 0.4701 BFGS: 9990 00:39:27 -285.328419 0.4628 BFGS: 9991 00:39:28 -285.329215 0.4512 BFGS: 9992 00:39:28 -285.329523 0.4565 BFGS: 9993 00:39:29 -285.328064 0.4701 BFGS: 9994 00:39:29 -285.328419 0.4628 BFGS: 9995 00:39:30 -285.329214 0.4512 BFGS: 9996 00:39:30 -285.329523 0.4565 BFGS: 9997 00:39:31 -285.328063 0.4701 BFGS: 9998 00:39:32 -285.328419 0.4628 BFGS: 9999 00:39:32 -285.329214 0.4512 BFGS: 10000 00:39:33 -285.329523 0.4565 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5031669028761442 eV/Angstrom Maximum stress component: 0.020380123213942978 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.12505044 0.95572902 0.21852984] [0.37494956 0.54427098 0.21852984] [0.87494956 0.45572902 0.28147016] [0.62505044 0.04427098 0.28147016] [0.87494956 0.04427098 0.78147016] [0.62505044 0.45572902 0.78147016] [0.12505044 0.54427098 0.71852984] [0.37494956 0.95572902 0.71852984] [0.91141016 0.14188966 0.22582034] [0.58858984 0.35811034 0.22582034] [0.08858984 0.64188966 0.27417966] [0.41141016 0.85811034 0.27417966] [0.08858984 0.85811034 0.77417966] [0.41141016 0.64188966 0.77417966] [0.91141016 0.35811034 0.72582034] [0.58858984 0.14188966 0.72582034] [0.89561111 0.84876758 0.199726 ] [0.60438889 0.65123242 0.199726 ] [0.10438889 0.34876758 0.300274 ] [0.39561111 0.15123242 0.300274 ] [0.10438889 0.15123242 0.800274 ] [0.39561111 0.34876758 0.800274 ] [0.89561111 0.65123242 0.699726 ] [0.60438889 0.84876758 0.699726 ] [0.97045438 0.96091731 0.39705585] [0.52954562 0.53908269 0.39705585] [0.02954562 0.46091731 0.10294415] [0.47045438 0.03908269 0.10294415] [0.02954562 0.03908269 0.60294415] [0.47045438 0.46091731 0.60294415] [0.97045438 0.53908269 0.89705585] [0.52954562 0.96091731 0.89705585] [0.25 0.25 0.05940302] [0.75 0.75 0.44059698] [0.75 0.75 0.94059698] [0.25 0.25 0.55940302] [0.25 0.75 0.97850079] [0.75 0.25 0.52149921] [0.75 0.25 0.02149921] [0.25 0.75 0.47850079] [0.99777228 0.97871936 0.25691159] [0.50222772 0.52128064 0.25691159] [0.00222772 0.47871936 0.24308841] [0.49777228 0.02128064 0.24308841] [0.00222772 0.02128064 0.74308841] [0.49777228 0.47871936 0.74308841] [0.99777228 0.52128064 0.75691159] [0.50222772 0.97871936 0.75691159] [0.25 0.25 0.21695721] [0.75 0.75 0.28304279] [0.75 0.75 0.78304279] [0.25 0.25 0.71695721] [0.25 0.75 0.81304873] [0.75 0.25 0.68695127] [0.75 0.25 0.18695127] [0.25 0.75 0.31304873] [0.13667587 0.35800309 0.98880215] [0.36332413 0.14199691 0.98880215] [0.86332413 0.85800309 0.51119785] [0.63667587 0.64199691 0.51119785] [0.86332413 0.64199691 0.01119785] [0.63667587 0.85800309 0.01119785] [0.13667587 0.14199691 0.48880215] [0.36332413 0.35800309 0.48880215] [0.85035383 0.12251177 0.95808972] [0.64964617 0.37748823 0.95808972] [0.14964617 0.62251177 0.54191028] [0.35035383 0.87748823 0.54191028] [0.14964617 0.87748823 0.04191028] [0.35035383 0.62251177 0.04191028] [0.85035383 0.37748823 0.45808972] [0.64964617 0.12251177 0.45808972]] cellpar = Cell([[7.829482185680948, -2.5913358235436865e-37, 0.0], [3.643992808152995e-36, 6.608507342146398, 0.0], [0.0, 0.0, 9.09306686192912]]) forces = [[-5.56814458e-02 9.01439358e-02 -6.63748504e-02] [ 5.56814458e-02 -9.01439358e-02 -6.63748504e-02] [ 5.56814458e-02 9.01439358e-02 6.63748504e-02] [-5.56814458e-02 -9.01439358e-02 6.63748504e-02] [ 5.56814458e-02 -9.01439358e-02 6.63748504e-02] [-5.56814458e-02 9.01439358e-02 6.63748504e-02] [-5.56814458e-02 -9.01439358e-02 -6.63748504e-02] [ 5.56814458e-02 9.01439358e-02 -6.63748504e-02] [ 4.73241593e-02 -2.28315150e-02 -2.56757732e-02] [-4.73241593e-02 2.28315150e-02 -2.56757732e-02] [-4.73241593e-02 -2.28315150e-02 2.56757732e-02] [ 4.73241593e-02 2.28315150e-02 2.56757732e-02] [-4.73241593e-02 2.28315150e-02 2.56757732e-02] [ 4.73241593e-02 -2.28315150e-02 2.56757732e-02] [ 4.73241593e-02 2.28315150e-02 -2.56757732e-02] [-4.73241593e-02 -2.28315150e-02 -2.56757732e-02] [-9.32383933e-03 1.55167648e-01 -1.12667758e-01] [ 9.32383933e-03 -1.55167648e-01 -1.12667758e-01] [ 9.32383933e-03 1.55167648e-01 1.12667758e-01] [-9.32383933e-03 -1.55167648e-01 1.12667758e-01] [ 9.32383933e-03 -1.55167648e-01 1.12667758e-01] [-9.32383933e-03 1.55167648e-01 1.12667758e-01] [-9.32383933e-03 -1.55167648e-01 -1.12667758e-01] [ 9.32383933e-03 1.55167648e-01 -1.12667758e-01] [-1.60986776e-01 -2.08339757e-01 1.02401512e-02] [ 1.60986776e-01 2.08339757e-01 1.02401512e-02] [ 1.60986776e-01 -2.08339757e-01 -1.02401512e-02] [-1.60986776e-01 2.08339757e-01 -1.02401512e-02] [ 1.60986776e-01 2.08339757e-01 -1.02401512e-02] [-1.60986776e-01 -2.08339757e-01 -1.02401512e-02] [-1.60986776e-01 2.08339757e-01 1.02401512e-02] [ 1.60986776e-01 -2.08339757e-01 1.02401512e-02] [-2.52984214e-26 8.37305763e-64 -6.59592403e-02] [ 0.00000000e+00 0.00000000e+00 6.59592403e-02] [ 2.52984214e-26 -8.37305763e-64 6.59592403e-02] [ 0.00000000e+00 0.00000000e+00 -6.59592403e-02] [-2.52984214e-26 -1.33457743e-27 1.11412420e-01] [ 5.05968427e-26 -1.66822179e-27 -1.11412420e-01] [ 2.52984214e-26 1.33457743e-27 -1.11412420e-01] [-5.05968427e-26 1.33457743e-27 1.11412420e-01] [ 7.41657955e-02 4.20826326e-02 5.07092941e-02] [-7.41657955e-02 -4.20826326e-02 5.07092941e-02] [-7.41657955e-02 4.20826326e-02 -5.07092941e-02] [ 7.41657955e-02 -4.20826326e-02 -5.07092941e-02] [-7.41657955e-02 -4.20826326e-02 -5.07092941e-02] [ 7.41657955e-02 4.20826326e-02 -5.07092941e-02] [ 7.41657955e-02 -4.20826326e-02 5.07092941e-02] [-7.41657955e-02 4.20826326e-02 5.07092941e-02] [ 7.35898487e-64 1.33457743e-27 5.03166903e-01] [-2.52984214e-26 1.33457743e-27 -5.03166903e-01] [-7.35898487e-64 -1.33457743e-27 -5.03166903e-01] [ 2.52984214e-26 -1.33457743e-27 5.03166903e-01] [ 5.05968427e-26 -1.67461153e-63 2.65274805e-01] [-2.52984214e-26 8.37305763e-64 -2.65274805e-01] [-5.05968427e-26 1.67461153e-63 -2.65274805e-01] [ 2.52984214e-26 -8.37305763e-64 2.65274805e-01] [-3.77519287e-01 1.11086627e-01 -1.78082620e-01] [ 3.77519287e-01 -1.11086627e-01 -1.78082620e-01] [ 3.77519287e-01 1.11086627e-01 1.78082620e-01] [-3.77519287e-01 -1.11086627e-01 1.78082620e-01] [ 3.77519287e-01 -1.11086627e-01 1.78082620e-01] [-3.77519287e-01 1.11086627e-01 1.78082620e-01] [-3.77519287e-01 -1.11086627e-01 -1.78082620e-01] [ 3.77519287e-01 1.11086627e-01 -1.78082620e-01] [-1.43400185e-02 2.06221145e-01 6.01798991e-02] [ 1.43400185e-02 -2.06221145e-01 6.01798991e-02] [ 1.43400185e-02 2.06221145e-01 -6.01798991e-02] [-1.43400185e-02 -2.06221145e-01 -6.01798991e-02] [ 1.43400185e-02 -2.06221145e-01 -6.01798991e-02] [-1.43400185e-02 2.06221145e-01 -6.01798991e-02] [-1.43400185e-02 -2.06221145e-01 6.01798991e-02] [ 1.43400185e-02 2.06221145e-01 6.01798991e-02]] stress = [-2.03801232e-02 -1.50046394e-02 -8.97410776e-03 0.00000000e+00 0.00000000e+00 1.99836099e-27] energy per atom = -3.910627289010021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0