element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C4D3_mC128_15_3f_6f_4f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6686', '0.93453825', '2.9278095', '99.9993', '0.40557656', '0.84370981', '0.063763625', '0.37187215', '0.56059739', '0.12757287', '0.29073513', '0.3511762', '0.20720689', '0.5640169', '0.83071454', '8.1039475e-05', '0.5490771', '0.62084613', '0.042249231', '0.24438261', '0.81610693', '0.12612864', '0.2702271', '0.6373688', '0.20401538', '0.86031201', '0.6964231', '0.13719997', '0.30999034', '0.070852698', '0.20038697', '0.51303874', '0.75562078', '0.032309949', '0.33742263', '0.74273151', '0.1084826', '0.30076912', '0.52283514', '0.17903558', '0.32562457', '0.19507781', '0.17907575', '0.36052104', '0.011530674', '0.056918652', '0.45697518', '0.44756556', '0.10228249', '0.24479053', '0.35137764', '0.25863792'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[4.0557656e-01 8.4370981e-01 6.3763625e-02] [8.7187215e-01 6.0597390e-02 1.2757287e-01] [7.9073513e-01 8.5117620e-01 2.0720689e-01] [5.6401690e-01 8.3071454e-01 8.1039475e-05] [5.4907710e-01 6.2084613e-01 4.2249231e-02] [7.4438261e-01 3.1610693e-01 1.2612864e-01] [7.7022710e-01 1.3736880e-01 2.0401538e-01] [3.6031201e-01 1.9642310e-01 1.3719997e-01] [3.0999034e-01 7.0852698e-02 2.0038697e-01] [5.1303874e-01 7.5562078e-01 3.2309949e-02] [8.3742263e-01 2.4273151e-01 1.0848260e-01] [8.0076912e-01 2.2835140e-02 1.7903558e-01] [3.2562457e-01 1.9507781e-01 1.7907575e-01] [3.6052104e-01 1.1530674e-02 5.6918652e-02] [4.5697518e-01 4.4756556e-01 1.0228249e-01] [7.4479053e-01 8.5137764e-01 2.5863792e-01]] spacegroup = 15 cell = [[7.6686, 0, 0], [0, 7.1666, 0], [-3.8985134762674, 0, 22.111148263158]] ========================================= Step Time Energy fmax BFGS: 0 22:08:34 -574.204741 23.6888 BFGS: 1 22:08:35 -594.765953 12.3065 BFGS: 2 22:08:36 -591.497420 18.4783 BFGS: 3 22:08:38 -601.869786 16.7436 BFGS: 4 22:08:40 -585.750276 31.4525 BFGS: 5 22:08:44 -595.259190 24.0312 BFGS: 6 22:08:47 -606.313778 20.1061 BFGS: 7 22:08:49 -603.850359 17.2682 BFGS: 8 22:08:51 -612.585222 9.9381 BFGS: 9 22:08:53 -609.201079 27.7528 BFGS: 10 22:08:55 -613.200227 14.7373 BFGS: 11 22:08:57 -606.005240 21.3879 BFGS: 12 22:09:00 -614.558826 12.4708 BFGS: 13 22:09:02 -607.771531 24.5165 BFGS: 14 22:09:04 -615.652837 18.3607 BFGS: 15 22:09:07 -608.819108 21.4738 BFGS: 16 22:09:10 -615.530514 13.0859 BFGS: 17 22:09:11 -611.110110 19.5827 BFGS: 18 22:09:12 -617.712034 19.4347 BFGS: 19 22:09:14 -609.898592 21.1965 BFGS: 20 22:09:16 -616.146259 13.4664 BFGS: 21 22:09:18 -613.747012 19.2164 BFGS: 22 22:09:20 -618.908190 6.8318 BFGS: 23 22:09:23 -617.243051 12.5644 BFGS: 24 22:09:24 -619.058932 10.1933 BFGS: 25 22:09:26 -617.140182 18.3583 BFGS: 26 22:09:27 -620.353727 22.6223 BFGS: 27 22:09:30 -610.505772 19.2787 BFGS: 28 22:09:31 -617.836552 16.8163 BFGS: 29 22:09:33 -614.822465 30.0647 BFGS: 30 22:09:34 -620.533653 10.7030 BFGS: 31 22:09:36 -621.425299 9.8081 BFGS: 32 22:09:39 -620.580101 25.3714 BFGS: 33 22:09:41 -621.995808 6.2157 BFGS: 34 22:09:43 -622.210799 2.3351 BFGS: 35 22:09:45 -622.301250 1.6064 BFGS: 36 22:09:46 -622.366840 0.4813 BFGS: 37 22:09:48 -622.482611 0.8639 BFGS: 38 22:09:50 -622.554522 0.8971 BFGS: 39 22:09:52 -622.619021 0.6616 BFGS: 40 22:09:54 -622.673424 0.7125 BFGS: 41 22:09:57 -622.742103 0.7748 BFGS: 42 22:09:58 -622.807593 0.6040 BFGS: 43 22:10:01 -622.861306 0.4978 BFGS: 44 22:10:02 -622.930142 0.5572 BFGS: 45 22:10:04 -622.998421 0.6969 BFGS: 46 22:10:05 -623.062871 0.8136 BFGS: 47 22:10:08 -623.128930 0.9121 BFGS: 48 22:10:10 -623.191191 0.9594 BFGS: 49 22:10:11 -623.248973 0.9867 BFGS: 50 22:10:13 -623.300895 0.9428 BFGS: 51 22:10:15 -623.345738 0.9537 BFGS: 52 22:10:17 -623.400797 0.9220 BFGS: 53 22:10:19 -623.478052 0.8117 BFGS: 54 22:10:21 -623.520364 0.8018 BFGS: 55 22:10:23 -623.571469 0.8282 BFGS: 56 22:10:25 -623.598379 0.8365 BFGS: 57 22:10:26 -623.640454 0.8297 BFGS: 58 22:10:29 -623.682428 0.8315 BFGS: 59 22:10:30 -623.722156 0.7985 BFGS: 60 22:10:32 -623.760197 0.7902 BFGS: 61 22:10:34 -623.795590 0.7191 BFGS: 62 22:10:36 -623.816837 0.7076 BFGS: 63 22:10:38 -623.849909 0.5727 BFGS: 64 22:10:40 -623.878112 0.5602 BFGS: 65 22:10:42 -623.927274 0.5626 BFGS: 66 22:10:44 -623.964137 0.8269 BFGS: 67 22:10:47 -624.002862 0.3671 BFGS: 68 22:10:49 -624.033499 0.9314 BFGS: 69 22:10:52 -624.072535 0.5326 BFGS: 70 22:10:55 -624.130598 0.5461 BFGS: 71 22:10:57 -624.161387 0.3950 BFGS: 72 22:10:59 -624.181344 0.2613 BFGS: 73 22:11:00 -624.199543 0.2024 BFGS: 74 22:11:03 -624.215688 0.2254 BFGS: 75 22:11:05 -624.230276 0.2464 BFGS: 76 22:11:09 -624.243853 0.3245 BFGS: 77 22:11:11 -624.256684 0.3462 BFGS: 78 22:11:14 -624.268583 0.3949 BFGS: 79 22:11:16 -624.280213 0.4666 BFGS: 80 22:11:18 -624.291050 0.4883 BFGS: 81 22:11:20 -624.422403 0.5485 BFGS: 82 22:11:22 -624.437442 1.4862 BFGS: 83 22:11:25 -624.470127 0.6635 BFGS: 84 22:11:27 -624.503908 0.6737 BFGS: 85 22:11:29 -624.554959 0.6750 BFGS: 86 22:11:30 -624.588165 0.7574 BFGS: 87 22:11:32 -624.621581 0.9793 BFGS: 88 22:11:33 -624.656127 1.0933 BFGS: 89 22:11:35 -624.693507 1.4189 BFGS: 90 22:11:37 -624.754179 1.4582 BFGS: 91 22:11:39 -624.833286 0.9055 BFGS: 92 22:11:42 -624.921039 1.0198 BFGS: 93 22:11:45 -625.169102 2.1810 BFGS: 94 22:11:48 -625.543503 3.6229 BFGS: 95 22:11:52 -625.436299 4.6018 BFGS: 96 22:11:54 -625.920396 2.8695 BFGS: 97 22:11:58 -626.208245 2.4513 BFGS: 98 22:12:02 -626.467736 2.3117 BFGS: 99 22:12:03 -626.638952 2.2202 BFGS: 100 22:12:05 -626.761290 1.8028 BFGS: 101 22:12:06 -626.824024 1.4678 BFGS: 102 22:12:07 -626.910577 1.4068 BFGS: 103 22:12:09 -626.998164 1.6502 BFGS: 104 22:12:10 -627.056514 0.9664 BFGS: 105 22:12:11 -627.122991 0.8495 BFGS: 106 22:12:14 -627.185684 0.6167 BFGS: 107 22:12:15 -627.240966 0.4771 BFGS: 108 22:12:16 -627.291306 0.5150 BFGS: 109 22:12:19 -627.338851 0.5059 BFGS: 110 22:12:21 -627.374632 0.6227 BFGS: 111 22:12:25 -627.404908 0.5877 BFGS: 112 22:12:27 -627.431545 0.6260 BFGS: 113 22:12:30 -627.455741 0.5614 BFGS: 114 22:12:32 -627.478706 0.5514 BFGS: 115 22:12:34 -627.500237 0.4629 BFGS: 116 22:12:37 -627.536690 0.4273 BFGS: 117 22:12:38 -627.557037 0.3432 BFGS: 118 22:12:41 -627.576929 0.3197 BFGS: 119 22:12:43 -627.596236 0.3139 BFGS: 120 22:12:46 -627.614840 0.2995 BFGS: 121 22:12:48 -627.635195 0.2841 BFGS: 122 22:12:50 -627.667996 0.2672 BFGS: 123 22:12:51 -627.684138 0.3017 BFGS: 124 22:12:53 -627.697510 0.3287 BFGS: 125 22:12:55 -627.712011 0.3722 BFGS: 126 22:12:56 -627.725931 0.4008 BFGS: 127 22:12:57 -627.744667 0.4384 BFGS: 128 22:12:59 -627.768913 0.4635 BFGS: 129 22:13:01 -627.781638 0.4926 BFGS: 130 22:13:05 -627.794347 0.5088 BFGS: 131 22:13:06 -627.807085 0.5270 BFGS: 132 22:13:09 -627.820309 0.5367 BFGS: 133 22:13:12 -627.833008 0.5474 BFGS: 134 22:13:12 -627.845909 0.5496 BFGS: 135 22:13:14 -627.858905 0.5843 BFGS: 136 22:13:17 -627.875376 0.6153 BFGS: 137 22:13:18 -627.888413 0.6475 BFGS: 138 22:13:20 -627.901572 0.6725 BFGS: 139 22:13:25 -627.920570 0.6992 BFGS: 140 22:13:27 -627.933461 0.7239 BFGS: 141 22:13:30 -627.946684 0.7466 BFGS: 142 22:13:32 -627.960576 0.7672 BFGS: 143 22:13:34 -627.975903 0.7837 BFGS: 144 22:13:36 -627.988952 0.8002 BFGS: 145 22:13:39 -628.001970 0.8138 BFGS: 146 22:13:42 -628.020253 0.8270 BFGS: 147 22:13:46 -628.032998 0.8412 BFGS: 148 22:13:51 -628.045797 0.8488 BFGS: 149 22:13:54 -628.065363 0.8580 BFGS: 150 22:13:57 -628.077921 0.8683 BFGS: 151 22:13:59 -628.090538 0.8729 BFGS: 152 22:14:01 -628.103106 0.8785 BFGS: 153 22:14:03 -628.115642 0.8827 BFGS: 154 22:14:06 -628.130053 0.8863 BFGS: 155 22:14:08 -628.142498 0.8889 BFGS: 156 22:14:09 -628.154895 0.8914 BFGS: 157 22:14:11 -628.184274 0.8927 BFGS: 158 22:14:12 -628.196310 0.9038 BFGS: 159 22:14:14 -628.208548 0.9005 BFGS: 160 22:14:15 -628.220759 0.9009 BFGS: 161 22:14:18 -628.233059 0.8971 BFGS: 162 22:14:20 -628.245285 0.8990 BFGS: 163 22:14:23 -628.257253 0.9100 BFGS: 164 22:14:26 -628.269557 0.9236 BFGS: 165 22:14:27 -628.282018 0.9315 BFGS: 166 22:14:30 -628.294205 0.9418 BFGS: 167 22:14:33 -628.306387 0.9496 BFGS: 168 22:14:36 -628.318548 0.9582 BFGS: 169 22:14:38 -628.330710 0.9648 BFGS: 170 22:14:40 -628.342860 0.9716 BFGS: 171 22:14:44 -628.354971 0.9763 BFGS: 172 22:14:46 -628.389808 0.9911 BFGS: 173 22:14:49 -628.383262 0.9863 BFGS: 174 22:14:51 -628.418133 0.9936 BFGS: 175 22:14:52 -628.407769 0.9881 BFGS: 176 22:14:55 -628.440474 0.9977 BFGS: 177 22:14:57 -628.452646 0.9984 BFGS: 178 22:14:59 -628.464779 0.9982 BFGS: 179 22:15:03 -628.476925 0.9980 BFGS: 180 22:15:04 -628.489079 0.9978 BFGS: 181 22:15:06 -628.501245 0.9971 BFGS: 182 22:15:08 -628.513366 0.9960 BFGS: 183 22:15:09 -628.525168 0.9943 BFGS: 184 22:15:11 -628.537402 0.9928 BFGS: 185 22:15:13 -628.549594 0.9896 BFGS: 186 22:15:14 -628.561781 0.9869 BFGS: 187 22:15:16 -628.573968 0.9836 BFGS: 188 22:15:19 -628.586161 0.9802 BFGS: 189 22:15:22 -628.598325 0.9762 BFGS: 190 22:15:24 -628.610503 0.9721 BFGS: 191 22:15:27 -628.622681 0.9674 BFGS: 192 22:15:28 -628.634865 0.9626 BFGS: 193 22:15:31 -628.647048 0.9573 BFGS: 194 22:15:33 -628.659217 0.9516 BFGS: 195 22:15:36 -628.671386 0.9455 BFGS: 196 22:15:37 -628.683546 0.9393 BFGS: 197 22:15:38 -628.695703 0.9326 BFGS: 198 22:15:40 -628.707849 0.9257 BFGS: 199 22:15:42 -628.719990 0.9184 BFGS: 200 22:15:44 -628.736824 0.9110 BFGS: 201 22:15:45 -628.748835 0.9032 BFGS: 202 22:15:47 -628.763568 0.8952 BFGS: 203 22:15:48 -628.775492 0.8871 BFGS: 204 22:15:49 -628.787456 0.8788 BFGS: 205 22:15:50 -628.799410 0.8704 BFGS: 206 22:15:52 -628.805670 0.8610 BFGS: 207 22:15:55 -628.832073 0.8382 BFGS: 208 22:15:57 -628.844242 0.8304 BFGS: 209 22:16:00 -628.856237 0.8200 BFGS: 210 22:16:03 -628.868191 0.8079 BFGS: 211 22:16:04 -628.880073 0.7974 BFGS: 212 22:16:07 -628.891898 0.7849 BFGS: 213 22:16:09 -628.903658 0.7741 BFGS: 214 22:16:11 -628.915368 0.7617 BFGS: 215 22:16:14 -628.927022 0.7508 BFGS: 216 22:16:17 -628.929735 0.7385 BFGS: 217 22:16:19 -628.941149 0.7296 BFGS: 218 22:16:21 -628.960038 0.7171 BFGS: 219 22:16:23 -628.983389 0.7053 BFGS: 220 22:16:24 -628.994361 0.6890 BFGS: 221 22:16:27 -629.005425 0.6792 BFGS: 222 22:16:30 -629.016467 0.6671 BFGS: 223 22:16:31 -629.027474 0.6569 BFGS: 224 22:16:33 -629.040799 0.6453 BFGS: 225 22:16:35 -629.051827 0.6340 BFGS: 226 22:16:36 -629.062845 0.6227 BFGS: 227 22:16:39 -629.075462 0.6118 BFGS: 228 22:16:41 -629.086374 0.6005 BFGS: 229 22:16:42 -629.097274 0.5901 BFGS: 230 22:16:44 -629.108149 0.5791 BFGS: 231 22:16:47 -629.118998 0.5685 BFGS: 232 22:16:49 -629.129818 0.5575 BFGS: 233 22:16:50 -629.163655 0.5569 BFGS: 234 22:16:51 -629.175942 0.5463 BFGS: 235 22:16:52 -629.189037 0.5334 BFGS: 236 22:16:54 -629.201609 0.5108 BFGS: 237 22:16:55 -629.213905 0.4875 BFGS: 238 22:16:57 -629.225968 0.4641 BFGS: 239 22:16:58 -629.237827 0.4410 BFGS: 240 22:17:00 -629.249496 0.4182 BFGS: 241 22:17:01 -629.260986 0.3959 BFGS: 242 22:17:03 -629.272356 0.3746 BFGS: 243 22:17:05 -629.282573 0.3529 BFGS: 244 22:17:06 -629.293647 0.3308 BFGS: 245 22:17:09 -629.304656 0.3099 BFGS: 246 22:17:11 -629.315523 0.2903 BFGS: 247 22:17:13 -629.326289 0.2691 BFGS: 248 22:17:14 -629.339878 0.2497 BFGS: 249 22:17:17 -629.350474 0.2293 BFGS: 250 22:17:19 -629.360956 0.2103 BFGS: 251 22:17:21 -629.377822 0.1903 BFGS: 252 22:17:22 -629.388112 0.1722 BFGS: 253 22:17:24 -629.398320 0.1717 BFGS: 254 22:17:25 -629.408435 0.1711 BFGS: 255 22:17:27 -629.418430 0.1706 BFGS: 256 22:17:29 -629.433886 0.1702 BFGS: 257 22:17:31 -629.443679 0.1698 BFGS: 258 22:17:33 -629.453462 0.1692 BFGS: 259 22:17:34 -629.466821 0.1690 BFGS: 260 22:17:36 -629.473345 0.1685 BFGS: 261 22:17:38 -629.482899 0.1681 BFGS: 262 22:17:40 -629.492420 0.1676 BFGS: 263 22:17:42 -629.501908 0.1672 BFGS: 264 22:17:45 -629.511352 0.1754 BFGS: 265 22:17:48 -629.520759 0.1850 BFGS: 266 22:17:50 -629.530025 0.1936 BFGS: 267 22:17:51 -629.541192 0.2032 BFGS: 268 22:17:53 -629.550502 0.2112 BFGS: 269 22:17:55 -629.559770 0.2213 BFGS: 270 22:17:56 -629.569006 0.2296 BFGS: 271 22:18:00 -629.578286 0.2393 BFGS: 272 22:18:03 -629.587111 0.2442 BFGS: 273 22:18:04 -629.599040 0.2508 BFGS: 274 22:18:06 -629.607942 0.2603 BFGS: 275 22:18:09 -629.616828 0.2697 BFGS: 276 22:18:11 -629.636593 0.2758 BFGS: 277 22:18:12 -629.645190 0.2834 BFGS: 278 22:18:14 -629.653860 0.2889 BFGS: 279 22:18:16 -629.662545 0.2976 BFGS: 280 22:18:17 -629.671247 0.3042 BFGS: 281 22:18:18 -629.679959 0.3129 BFGS: 282 22:18:20 -629.688678 0.3199 BFGS: 283 22:18:22 -629.697406 0.3320 BFGS: 284 22:18:24 -629.706139 0.3454 BFGS: 285 22:18:27 -629.714880 0.3585 BFGS: 286 22:18:33 -629.723582 0.3716 BFGS: 287 22:18:36 -629.739382 0.3844 BFGS: 288 22:18:38 -629.748028 0.3978 BFGS: 289 22:18:41 -629.756708 0.4095 BFGS: 290 22:18:43 -629.765408 0.4211 BFGS: 291 22:18:44 -629.774121 0.4331 BFGS: 292 22:18:45 -629.782851 0.4446 BFGS: 293 22:18:45 -629.791598 0.4568 BFGS: 294 22:18:46 -629.800343 0.4684 BFGS: 295 22:18:49 -629.809107 0.4797 BFGS: 296 22:18:51 -629.817892 0.4907 BFGS: 297 22:18:54 -629.826690 0.5016 BFGS: 298 22:18:57 -629.835504 0.5122 BFGS: 299 22:19:00 -629.844335 0.5227 BFGS: 300 22:19:02 -629.857386 0.5329 BFGS: 301 22:19:04 -629.866139 0.5432 BFGS: 302 22:19:05 -629.874935 0.5525 BFGS: 303 22:19:10 -629.883757 0.5619 BFGS: 304 22:19:12 -629.892627 0.5712 BFGS: 305 22:19:15 -629.901444 0.5797 BFGS: 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01:01:46 -633.192701 0.1354 BFGS: 9662 01:01:47 -633.196069 0.1188 BFGS: 9663 01:01:47 -633.194536 0.2719 BFGS: 9664 01:01:48 -633.189250 0.2688 BFGS: 9665 01:01:48 -633.194752 0.1257 BFGS: 9666 01:01:48 -633.182106 0.0455 BFGS: 9667 01:01:49 -633.196954 0.1092 BFGS: 9668 01:01:49 -633.182200 0.0449 BFGS: 9669 01:01:50 -633.182265 0.0445 BFGS: 9670 01:01:50 -633.193053 0.1340 BFGS: 9671 01:01:50 -633.196345 0.1170 BFGS: 9672 01:01:51 -633.196088 0.2728 BFGS: 9673 01:01:51 -633.189139 0.2697 BFGS: 9674 01:01:51 -633.195019 0.1243 BFGS: 9675 01:01:52 -633.182012 0.0461 BFGS: 9676 01:01:52 -633.182333 0.0439 BFGS: 9677 01:01:53 -633.192839 0.1346 BFGS: 9678 01:01:53 -633.196183 0.1180 BFGS: 9679 01:01:54 -633.194484 0.2720 BFGS: 9680 01:01:54 -633.189203 0.2691 BFGS: 9681 01:01:55 -633.194862 0.1250 BFGS: 9682 01:01:55 -633.182067 0.0458 BFGS: 9683 01:01:56 -633.182385 0.0438 BFGS: 9684 01:01:56 -633.192706 0.1354 BFGS: 9685 01:01:56 -633.196064 0.1188 BFGS: 9686 01:01:57 -633.196220 0.2718 BFGS: 9687 01:01:58 -633.189253 0.2687 BFGS: 9688 01:01:58 -633.194752 0.1257 BFGS: 9689 01:01:59 -633.182108 0.0455 BFGS: 9690 01:01:59 -633.196949 0.1094 BFGS: 9691 01:02:00 -633.182202 0.0449 BFGS: 9692 01:02:00 -633.182267 0.0445 BFGS: 9693 01:02:01 -633.193050 0.1339 BFGS: 9694 01:02:01 -633.196339 0.1170 BFGS: 9695 01:02:01 -633.196093 0.2727 BFGS: 9696 01:02:02 -633.189142 0.2696 BFGS: 9697 01:02:02 -633.195019 0.1243 BFGS: 9698 01:02:02 -633.182014 0.0461 BFGS: 9699 01:02:03 -633.182335 0.0439 BFGS: 9700 01:02:03 -633.192842 0.1345 BFGS: 9701 01:02:03 -633.196179 0.1180 BFGS: 9702 01:02:04 -633.194488 0.2719 BFGS: 9703 01:02:04 -633.190886 0.2690 BFGS: 9704 01:02:05 -633.193183 0.1249 BFGS: 9705 01:02:05 -633.180389 0.0463 BFGS: 9706 01:02:05 -633.182386 0.0438 BFGS: 9707 01:02:06 -633.191030 0.1352 BFGS: 9708 01:02:06 -633.194381 0.1185 BFGS: 9709 01:02:07 -633.196224 0.2717 BFGS: 9710 01:02:07 -633.190935 0.2686 BFGS: 9711 01:02:07 -633.193075 0.1255 BFGS: 9712 01:02:08 -633.182110 0.0455 BFGS: 9713 01:02:08 -633.195266 0.1093 BFGS: 9714 01:02:08 -633.182204 0.0449 BFGS: 9715 01:02:09 -633.182268 0.0445 BFGS: 9716 01:02:09 -633.193051 0.1338 BFGS: 9717 01:02:10 -633.196335 0.1170 BFGS: 9718 01:02:10 -633.194417 0.2726 BFGS: 9719 01:02:10 -633.195005 0.2689 BFGS: 9720 01:02:11 -633.195019 0.1248 BFGS: 9721 01:02:11 -633.182008 0.0461 BFGS: 9722 01:02:11 -633.182330 0.0438 BFGS: 9723 01:02:12 -633.192863 0.1348 BFGS: 9724 01:02:12 -633.196183 0.1181 BFGS: 9725 01:02:13 -633.194486 0.2722 BFGS: 9726 01:02:13 -633.195065 0.2685 BFGS: 9727 01:02:13 -633.194873 0.1257 BFGS: 9728 01:02:14 -633.182059 0.0457 BFGS: 9729 01:02:14 -633.182377 0.0434 BFGS: 9730 01:02:15 -633.191053 0.1354 BFGS: 9731 01:02:15 -633.196069 0.1189 BFGS: 9732 01:02:16 -633.196220 0.2719 BFGS: 9733 01:02:16 -633.195111 0.2681 BFGS: 9734 01:02:17 -633.193089 0.1261 BFGS: 9735 01:02:17 -633.182098 0.0453 BFGS: 9736 01:02:18 -633.196954 0.1091 BFGS: 9737 01:02:18 -633.182193 0.0448 BFGS: 9738 01:02:18 -633.182258 0.0443 BFGS: 9739 01:02:19 -633.193099 0.1338 BFGS: 9740 01:02:19 -633.196351 0.1170 BFGS: 9741 01:02:19 -633.194409 0.2735 BFGS: 9742 01:02:20 -633.194998 0.2694 BFGS: 9743 01:02:20 -633.195051 0.1248 BFGS: 9744 01:02:20 -633.182002 0.0458 BFGS: 9745 01:02:21 -633.182323 0.0437 BFGS: 9746 01:02:21 -633.192899 0.1344 BFGS: 9747 01:02:22 -633.196196 0.1180 BFGS: 9748 01:02:22 -633.194483 0.2724 BFGS: 9749 01:02:23 -633.195061 0.2686 BFGS: 9750 01:02:23 -633.194897 0.1254 BFGS: 9751 01:02:24 -633.182055 0.0455 BFGS: 9752 01:02:24 -633.182373 0.0435 BFGS: 9753 01:02:25 -633.192762 0.1352 BFGS: 9754 01:02:25 -633.196078 0.1188 BFGS: 9755 01:02:26 -633.196218 0.2720 BFGS: 9756 01:02:26 -633.195109 0.2682 BFGS: 9757 01:02:27 -633.194785 0.1261 BFGS: 9758 01:02:27 -633.182096 0.0452 BFGS: 9759 01:02:28 -633.196958 0.1090 BFGS: 9760 01:02:28 -633.182191 0.0447 BFGS: 9761 01:02:29 -633.182257 0.0443 BFGS: 9762 01:02:29 -633.193101 0.1335 BFGS: 9763 01:02:30 -633.196352 0.1169 BFGS: 9764 01:02:30 -633.196086 0.2733 BFGS: 9765 01:02:31 -633.194997 0.2693 BFGS: 9766 01:02:31 -633.195059 0.1247 BFGS: 9767 01:02:31 -633.182001 0.0457 BFGS: 9768 01:02:31 -633.182324 0.0437 BFGS: 9769 01:02:32 -633.192898 0.1341 BFGS: 9770 01:02:32 -633.196195 0.1179 BFGS: 9771 01:02:33 -633.194480 0.2723 BFGS: 9772 01:02:33 -633.196739 0.2686 BFGS: 9773 01:02:34 -633.193218 0.1251 BFGS: 9774 01:02:35 -633.182054 0.0455 BFGS: 9775 01:02:35 -633.180694 0.0440 BFGS: 9776 01:02:36 -633.192760 0.1348 BFGS: 9777 01:02:37 -633.196077 0.1187 BFGS: 9778 01:02:37 -633.194535 0.2720 BFGS: 9779 01:02:38 -633.195108 0.2682 BFGS: 9780 01:02:39 -633.194783 0.1259 BFGS: 9781 01:02:39 -633.182096 0.0452 BFGS: 9782 01:02:40 -633.196957 0.1091 BFGS: 9783 01:02:40 -633.182191 0.0447 BFGS: 9784 01:02:41 -633.182257 0.0443 BFGS: 9785 01:02:41 -633.193086 0.1333 BFGS: 9786 01:02:42 -633.196348 0.1168 BFGS: 9787 01:02:43 -633.194401 0.2733 BFGS: 9788 01:02:43 -633.194994 0.2693 BFGS: 9789 01:02:44 -633.195054 0.1247 BFGS: 9790 01:02:44 -633.182001 0.0457 BFGS: 9791 01:02:44 -633.182325 0.0437 BFGS: 9792 01:02:45 -633.192884 0.1339 BFGS: 9793 01:02:45 -633.196192 0.1179 BFGS: 9794 01:02:46 -633.194474 0.2723 BFGS: 9795 01:02:47 -633.196736 0.2686 BFGS: 9796 01:02:47 -633.193212 0.1250 BFGS: 9797 01:02:48 -633.182054 0.0455 BFGS: 9798 01:02:48 -633.182375 0.0434 BFGS: 9799 01:02:48 -633.191067 0.1346 BFGS: 9800 01:02:49 -633.194393 0.1184 BFGS: 9801 01:02:49 -633.196210 0.2720 BFGS: 9802 01:02:49 -633.196785 0.2681 BFGS: 9803 01:02:50 -633.193098 0.1257 BFGS: 9804 01:02:50 -633.180416 0.0457 BFGS: 9805 01:02:51 -633.196956 0.1091 BFGS: 9806 01:02:51 -633.182191 0.0447 BFGS: 9807 01:02:51 -633.182258 0.0443 BFGS: 9808 01:02:52 -633.191393 0.1331 BFGS: 9809 01:02:52 -633.196344 0.1168 BFGS: 9810 01:02:53 -633.196075 0.2732 BFGS: 9811 01:02:53 -633.196671 0.2693 BFGS: 9812 01:02:54 -633.193372 0.1245 BFGS: 9813 01:02:54 -633.180321 0.0462 BFGS: 9814 01:02:54 -633.180646 0.0443 BFGS: 9815 01:02:55 -633.192870 0.1337 BFGS: 9816 01:02:55 -633.196189 0.1178 BFGS: 9817 01:02:56 -633.196148 0.2723 BFGS: 9818 01:02:56 -633.195054 0.2686 BFGS: 9819 01:02:57 -633.194884 0.1251 BFGS: 9820 01:02:57 -633.182054 0.0455 BFGS: 9821 01:02:57 -633.182376 0.0434 BFGS: 9822 01:02:58 -633.192732 0.1346 BFGS: 9823 01:02:58 -633.196069 0.1186 BFGS: 9824 01:02:59 -633.196205 0.2720 BFGS: 9825 01:02:59 -633.195103 0.2681 BFGS: 9826 01:02:59 -633.194770 0.1258 BFGS: 9827 01:03:00 -633.182096 0.0452 BFGS: 9828 01:03:00 -633.196954 0.1092 BFGS: 9829 01:03:01 -633.182192 0.0447 BFGS: 9830 01:03:01 -633.182258 0.0443 BFGS: 9831 01:03:01 -633.193059 0.1331 BFGS: 9832 01:03:02 -633.196341 0.1167 BFGS: 9833 01:03:02 -633.194391 0.2732 BFGS: 9834 01:03:02 -633.196668 0.2693 BFGS: 9835 01:03:03 -633.193365 0.1245 BFGS: 9836 01:03:03 -633.180320 0.0462 BFGS: 9837 01:03:04 -633.182326 0.0437 BFGS: 9838 01:03:04 -633.191183 0.1336 BFGS: 9839 01:03:05 -633.194506 0.1175 BFGS: 9840 01:03:05 -633.196145 0.2723 BFGS: 9841 01:03:06 -633.196732 0.2686 BFGS: 9842 01:03:06 -633.193203 0.1249 BFGS: 9843 01:03:06 -633.182054 0.0455 BFGS: 9844 01:03:07 -633.180698 0.0441 BFGS: 9845 01:03:07 -633.192724 0.1344 BFGS: 9846 01:03:08 -633.196067 0.1186 BFGS: 9847 01:03:08 -633.196202 0.2720 BFGS: 9848 01:03:08 -633.195102 0.2681 BFGS: 9849 01:03:09 -633.194766 0.1257 BFGS: 9850 01:03:09 -633.182096 0.0451 BFGS: 9851 01:03:09 -633.196953 0.1092 BFGS: 9852 01:03:10 -633.182192 0.0447 BFGS: 9853 01:03:10 -633.182259 0.0443 BFGS: 9854 01:03:11 -633.193050 0.1330 BFGS: 9855 01:03:11 -633.196339 0.1167 BFGS: 9856 01:03:12 -633.194388 0.2732 BFGS: 9857 01:03:12 -633.194988 0.2693 BFGS: 9858 01:03:12 -633.195042 0.1246 BFGS: 9859 01:03:13 -633.182000 0.0457 BFGS: 9860 01:03:13 -633.182327 0.0438 BFGS: 9861 01:03:13 -633.192856 0.1336 BFGS: 9862 01:03:14 -633.196184 0.1177 BFGS: 9863 01:03:14 -633.196142 0.2723 BFGS: 9864 01:03:14 -633.195052 0.2686 BFGS: 9865 01:03:15 -633.194877 0.1250 BFGS: 9866 01:03:15 -633.182054 0.0455 BFGS: 9867 01:03:16 -633.182378 0.0435 BFGS: 9868 01:03:16 -633.192716 0.1343 BFGS: 9869 01:03:16 -633.196064 0.1185 BFGS: 9870 01:03:17 -633.196200 0.2719 BFGS: 9871 01:03:17 -633.195101 0.2681 BFGS: 9872 01:03:17 -633.194763 0.1257 BFGS: 9873 01:03:18 -633.182096 0.0452 BFGS: 9874 01:03:18 -633.196952 0.1092 BFGS: 9875 01:03:19 -633.182193 0.0448 BFGS: 9876 01:03:19 -633.182260 0.0443 BFGS: 9877 01:03:19 -633.193047 0.1329 BFGS: 9878 01:03:19 -633.196337 0.1166 BFGS: 9879 01:03:20 -633.194387 0.2732 BFGS: 9880 01:03:21 -633.196666 0.2693 BFGS: 9881 01:03:21 -633.193362 0.1244 BFGS: 9882 01:03:21 -633.180320 0.0462 BFGS: 9883 01:03:22 -633.182327 0.0438 BFGS: 9884 01:03:22 -633.191174 0.1333 BFGS: 9885 01:03:22 -633.196183 0.1177 BFGS: 9886 01:03:23 -633.196141 0.2723 BFGS: 9887 01:03:23 -633.196730 0.2686 BFGS: 9888 01:03:24 -633.193200 0.1248 BFGS: 9889 01:03:24 -633.180375 0.0460 BFGS: 9890 01:03:25 -633.180699 0.0441 BFGS: 9891 01:03:25 -633.192715 0.1342 BFGS: 9892 01:03:25 -633.196064 0.1185 BFGS: 9893 01:03:26 -633.196199 0.2720 BFGS: 9894 01:03:26 -633.195101 0.2681 BFGS: 9895 01:03:27 -633.194764 0.1256 BFGS: 9896 01:03:27 -633.182096 0.0452 BFGS: 9897 01:03:27 -633.196953 0.1092 BFGS: 9898 01:03:28 -633.182193 0.0448 BFGS: 9899 01:03:28 -633.182260 0.0443 BFGS: 9900 01:03:29 -633.193046 0.1327 BFGS: 9901 01:03:29 -633.196337 0.1166 BFGS: 9902 01:03:29 -633.194386 0.2731 BFGS: 9903 01:03:30 -633.196666 0.2693 BFGS: 9904 01:03:30 -633.193363 0.1243 BFGS: 9905 01:03:31 -633.180320 0.0462 BFGS: 9906 01:03:31 -633.182328 0.0438 BFGS: 9907 01:03:31 -633.191174 0.1332 BFGS: 9908 01:03:32 -633.194504 0.1174 BFGS: 9909 01:03:32 -633.196140 0.2723 BFGS: 9910 01:03:32 -633.196730 0.2686 BFGS: 9911 01:03:33 -633.193201 0.1247 BFGS: 9912 01:03:33 -633.182054 0.0455 BFGS: 9913 01:03:34 -633.180699 0.0441 BFGS: 9914 01:03:34 -633.192717 0.1341 BFGS: 9915 01:03:34 -633.196064 0.1184 BFGS: 9916 01:03:35 -633.194519 0.2719 BFGS: 9917 01:03:35 -633.195100 0.2681 BFGS: 9918 01:03:36 -633.194764 0.1255 BFGS: 9919 01:03:36 -633.182096 0.0452 BFGS: 9920 01:03:36 -633.196953 0.1092 BFGS: 9921 01:03:37 -633.182193 0.0448 BFGS: 9922 01:03:37 -633.182260 0.0444 BFGS: 9923 01:03:38 -633.193048 0.1326 BFGS: 9924 01:03:38 -633.196338 0.1166 BFGS: 9925 01:03:38 -633.196065 0.2731 BFGS: 9926 01:03:39 -633.194987 0.2693 BFGS: 9927 01:03:39 -633.195043 0.1244 BFGS: 9928 01:03:40 -633.182000 0.0456 BFGS: 9929 01:03:40 -633.182328 0.0438 BFGS: 9930 01:03:40 -633.192852 0.1332 BFGS: 9931 01:03:41 -633.196183 0.1176 BFGS: 9932 01:03:41 -633.194461 0.2723 BFGS: 9933 01:03:42 -633.196730 0.2686 BFGS: 9934 01:03:42 -633.193198 0.1246 BFGS: 9935 01:03:43 -633.180375 0.0460 BFGS: 9936 01:03:43 -633.182380 0.0436 BFGS: 9937 01:03:43 -633.191039 0.1339 BFGS: 9938 01:03:44 -633.196064 0.1184 BFGS: 9939 01:03:44 -633.196199 0.2720 BFGS: 9940 01:03:44 -633.196780 0.2681 BFGS: 9941 01:03:45 -633.193089 0.1254 BFGS: 9942 01:03:45 -633.180417 0.0457 BFGS: 9943 01:03:45 -633.195274 0.1089 BFGS: 9944 01:03:46 -633.182193 0.0448 BFGS: 9945 01:03:46 -633.182260 0.0444 BFGS: 9946 01:03:47 -633.193049 0.1325 BFGS: 9947 01:03:47 -633.196338 0.1165 BFGS: 9948 01:03:47 -633.194386 0.2731 BFGS: 9949 01:03:48 -633.194987 0.2693 BFGS: 9950 01:03:48 -633.195046 0.1244 BFGS: 9951 01:03:48 -633.182000 0.0456 BFGS: 9952 01:03:49 -633.182328 0.0438 BFGS: 9953 01:03:49 -633.192855 0.1331 BFGS: 9954 01:03:49 -633.196184 0.1176 BFGS: 9955 01:03:50 -633.194461 0.2722 BFGS: 9956 01:03:50 -633.196730 0.2686 BFGS: 9957 01:03:50 -633.193201 0.1246 BFGS: 9958 01:03:51 -633.180375 0.0460 BFGS: 9959 01:03:51 -633.182380 0.0436 BFGS: 9960 01:03:52 -633.191041 0.1338 BFGS: 9961 01:03:52 -633.194385 0.1181 BFGS: 9962 01:03:52 -633.196199 0.2719 BFGS: 9963 01:03:53 -633.196780 0.2681 BFGS: 9964 01:03:53 -633.193091 0.1253 BFGS: 9965 01:03:53 -633.182097 0.0451 BFGS: 9966 01:03:54 -633.195275 0.1089 BFGS: 9967 01:03:54 -633.182193 0.0448 BFGS: 9968 01:03:55 -633.182260 0.0444 BFGS: 9969 01:03:55 -633.193067 0.1323 BFGS: 9970 01:03:56 -633.196341 0.1164 BFGS: 9971 01:03:56 -633.194384 0.2731 BFGS: 9972 01:03:56 -633.194986 0.2693 BFGS: 9973 01:03:57 -633.195050 0.1243 BFGS: 9974 01:03:57 -633.181999 0.0456 BFGS: 9975 01:03:57 -633.182327 0.0438 BFGS: 9976 01:03:58 -633.192863 0.1330 BFGS: 9977 01:03:58 -633.196187 0.1175 BFGS: 9978 01:03:58 -633.194459 0.2723 BFGS: 9979 01:03:59 -633.196729 0.2686 BFGS: 9980 01:03:59 -633.193206 0.1245 BFGS: 9981 01:03:59 -633.180374 0.0460 BFGS: 9982 01:04:00 -633.182379 0.0436 BFGS: 9983 01:04:00 -633.191046 0.1337 BFGS: 9984 01:04:00 -633.196067 0.1183 BFGS: 9985 01:04:01 -633.196198 0.2719 BFGS: 9986 01:04:01 -633.196780 0.2681 BFGS: 9987 01:04:02 -633.193095 0.1253 BFGS: 9988 01:04:02 -633.180417 0.0457 BFGS: 9989 01:04:02 -633.195277 0.1088 BFGS: 9990 01:04:03 -633.182193 0.0448 BFGS: 9991 01:04:03 -633.182260 0.0444 BFGS: 9992 01:04:04 -633.193086 0.1322 BFGS: 9993 01:04:04 -633.196346 0.1164 BFGS: 9994 01:04:04 -633.194382 0.2731 BFGS: 9995 01:04:05 -633.194984 0.2693 BFGS: 9996 01:04:05 -633.195057 0.1243 BFGS: 9997 01:04:05 -633.181998 0.0456 BFGS: 9998 01:04:06 -633.182326 0.0438 BFGS: 9999 01:04:06 -633.192886 0.1328 BFGS: 10000 01:04:06 -633.196194 0.1175 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.11356395499848378 eV/Angstrom Maximum stress component: 0.0018003138092631732 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', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[0.39507893 0.90503534 0.06669214] [0.60492107 0.90503534 0.43330786] [0.89507893 0.40503534 0.06669214] [0.10492107 0.40503534 0.43330786] [0.60492107 0.09496466 0.93330786] [0.39507893 0.09496466 0.56669214] [0.10492107 0.59496466 0.93330786] [0.89507893 0.59496466 0.56669214] [0.84399454 0.1499109 0.13291098] [0.15600546 0.1499109 0.36708902] [0.34399454 0.6499109 0.13291098] [0.65600546 0.6499109 0.36708902] [0.15600546 0.8500891 0.86708902] [0.84399454 0.8500891 0.63291098] [0.65600546 0.3500891 0.86708902] [0.34399454 0.3500891 0.63291098] [0.77945894 0.93802538 0.20689778] [0.22054106 0.93802538 0.29310222] [0.27945894 0.43802538 0.20689778] [0.72054106 0.43802538 0.29310222] [0.22054106 0.06197462 0.79310222] [0.77945894 0.06197462 0.70689778] [0.72054106 0.56197462 0.79310222] [0.27945894 0.56197462 0.70689778] [0.55720702 0.85979419 0.99766346] [0.44279298 0.85979419 0.50233654] [0.05720702 0.35979419 0.99766346] [0.94279298 0.35979419 0.50233654] [0.44279298 0.14020581 0.00233654] [0.55720702 0.14020581 0.49766346] [0.94279298 0.64020581 0.00233654] [0.05720702 0.64020581 0.49766346] [0.49747791 0.62484519 0.05926609] [0.50252209 0.62484519 0.44073391] [0.99747791 0.12484519 0.05926609] [0.00252209 0.12484519 0.44073391] [0.50252209 0.37515481 0.94073391] [0.49747791 0.37515481 0.55926609] [0.00252209 0.87515481 0.94073391] [0.99747791 0.87515481 0.55926609] [0.76650892 0.44082478 0.13427349] [0.23349108 0.44082478 0.36572651] [0.26650892 0.94082478 0.13427349] [0.73349108 0.94082478 0.36572651] [0.23349108 0.55917522 0.86572651] [0.76650892 0.55917522 0.63427349] [0.73349108 0.05917522 0.86572651] [0.26650892 0.05917522 0.63427349] [0.72266513 0.25061555 0.21303056] [0.27733487 0.25061555 0.28696944] [0.22266513 0.75061555 0.21303056] [0.77733487 0.75061555 0.28696944] [0.27733487 0.74938445 0.78696944] [0.72266513 0.74938445 0.71303056] [0.77733487 0.24938445 0.78696944] [0.22266513 0.24938445 0.71303056] [0.38245985 0.32135765 0.13822528] [0.61754015 0.32135765 0.36177472] [0.88245985 0.82135765 0.13822528] [0.11754015 0.82135765 0.36177472] [0.61754015 0.67864235 0.86177472] [0.38245985 0.67864235 0.63822528] [0.11754015 0.17864235 0.86177472] [0.88245985 0.17864235 0.63822528] [0.32414239 0.13906228 0.21050639] [0.67585761 0.13906228 0.28949361] [0.82414239 0.63906228 0.21050639] [0.17585761 0.63906228 0.28949361] [0.67585761 0.86093772 0.78949361] [0.32414239 0.86093772 0.71050639] [0.17585761 0.36093772 0.78949361] [0.82414239 0.36093772 0.71050639] [0.49036699 0.78492922 0.03907693] [0.50963301 0.78492922 0.46092307] [0.99036699 0.28492922 0.03907693] [0.00963301 0.28492922 0.46092307] [0.50963301 0.21507078 0.96092307] [0.49036699 0.21507078 0.53907693] [0.00963301 0.71507078 0.96092307] [0.99036699 0.71507078 0.53907693] [0.83104133 0.33627483 0.11298547] [0.16895867 0.33627483 0.38701453] [0.33104133 0.83627483 0.11298547] [0.66895867 0.83627483 0.38701453] [0.16895867 0.66372517 0.88701453] [0.83104133 0.66372517 0.61298547] [0.66895867 0.16372517 0.88701453] [0.33104133 0.16372517 0.61298547] [0.78083967 0.11273887 0.18067788] [0.21916033 0.11273887 0.31932212] [0.28083967 0.61273887 0.18067788] [0.71916033 0.61273887 0.31932212] [0.21916033 0.88726113 0.81932212] [0.78083967 0.88726113 0.68067788] [0.71916033 0.38726113 0.81932212] [0.28083967 0.38726113 0.68067788] [0.33293934 0.27711095 0.18471566] [0.66706066 0.27711095 0.31528434] [0.83293934 0.77711095 0.18471566] [0.16706066 0.77711095 0.31528434] [0.66706066 0.72288905 0.81528434] [0.33293934 0.72288905 0.68471566] [0.16706066 0.22288905 0.81528434] [0.83293934 0.22288905 0.68471566] [0.35910217 0.096275 0.05204081] [0.64089783 0.096275 0.44795919] [0.85910217 0.596275 0.05204081] [0.14089783 0.596275 0.44795919] [0.64089783 0.903725 0.94795919] [0.35910217 0.903725 0.55204081] [0.14089783 0.403725 0.94795919] [0.85910217 0.403725 0.55204081] [0.41843773 0.50544697 0.10592514] [0.58156227 0.50544697 0.39407486] [0.91843773 0.00544697 0.10592514] [0.08156227 0.00544697 0.39407486] [0.58156227 0.49455303 0.89407486] [0.41843773 0.49455303 0.60592514] [0.08156227 0.99455303 0.89407486] [0.91843773 0.99455303 0.60592514] [0.72315454 0.93822981 0.25813352] [0.27684546 0.93822981 0.24186648] [0.22315454 0.43822981 0.25813352] [0.77684546 0.43822981 0.24186648] [0.27684546 0.06177019 0.74186648] [0.72315454 0.06177019 0.75813352] [0.77684546 0.56177019 0.74186648] [0.22315454 0.56177019 0.75813352]] cellpar = Cell([[6.411529600479833, 3.956237199986621e-17, -0.9878892293951517], [2.864131644825016e-17, 6.834414728443832, -2.7392780378443276e-17], [-6.067746746644788, -1.1110967379265364e-16, 22.353620046724597]]) forces = [[ 3.87484754e-03 -2.07371957e-05 -5.55327307e-03] [-3.87484754e-03 -2.07371957e-05 5.55327307e-03] [ 3.87484754e-03 -2.07371957e-05 -5.55327307e-03] [-3.87484754e-03 -2.07371957e-05 5.55327307e-03] [-3.87484754e-03 2.07371957e-05 5.55327307e-03] [ 3.87484754e-03 2.07371957e-05 -5.55327307e-03] [-3.87484754e-03 2.07371957e-05 5.55327307e-03] [ 3.87484754e-03 2.07371957e-05 -5.55327307e-03] [ 8.99185437e-04 1.22502833e-03 -1.73519510e-03] [-8.99185437e-04 1.22502833e-03 1.73519510e-03] [ 8.99185437e-04 1.22502833e-03 -1.73519510e-03] [-8.99185437e-04 1.22502833e-03 1.73519510e-03] [-8.99185437e-04 -1.22502833e-03 1.73519510e-03] [ 8.99185437e-04 -1.22502833e-03 -1.73519510e-03] [-8.99185437e-04 -1.22502833e-03 1.73519510e-03] [ 8.99185437e-04 -1.22502833e-03 -1.73519510e-03] [ 2.61516061e-02 -1.71288726e-03 -1.70625219e-02] [-2.61516061e-02 -1.71288726e-03 1.70625219e-02] [ 2.61516061e-02 -1.71288726e-03 -1.70625219e-02] [-2.61516061e-02 -1.71288726e-03 1.70625219e-02] [-2.61516061e-02 1.71288726e-03 1.70625219e-02] [ 2.61516061e-02 1.71288726e-03 -1.70625219e-02] [-2.61516061e-02 1.71288726e-03 1.70625219e-02] [ 2.61516061e-02 1.71288726e-03 -1.70625219e-02] [-2.01549145e-03 -1.60261887e-03 2.94252074e-03] [ 2.01549145e-03 -1.60261887e-03 -2.94252074e-03] [-2.01549145e-03 -1.60261887e-03 2.94252074e-03] [ 2.01549145e-03 -1.60261887e-03 -2.94252074e-03] [ 2.01549145e-03 1.60261887e-03 -2.94252074e-03] [-2.01549145e-03 1.60261887e-03 2.94252074e-03] [ 2.01549145e-03 1.60261887e-03 -2.94252074e-03] [-2.01549145e-03 1.60261887e-03 2.94252074e-03] [ 2.56794663e-04 3.12363762e-03 -1.29196371e-03] [-2.56794663e-04 3.12363762e-03 1.29196371e-03] [ 2.56794663e-04 3.12363762e-03 -1.29196371e-03] [-2.56794663e-04 3.12363762e-03 1.29196371e-03] [-2.56794663e-04 -3.12363762e-03 1.29196371e-03] [ 2.56794663e-04 -3.12363762e-03 -1.29196371e-03] [-2.56794663e-04 -3.12363762e-03 1.29196371e-03] [ 2.56794663e-04 -3.12363762e-03 -1.29196371e-03] [-2.60661581e-05 3.41929871e-05 1.93750487e-05] [ 2.60661581e-05 3.41929871e-05 -1.93750487e-05] [-2.60661581e-05 3.41929871e-05 1.93750487e-05] [ 2.60661581e-05 3.41929871e-05 -1.93750487e-05] [ 2.60661581e-05 -3.41929871e-05 -1.93750487e-05] [-2.60661581e-05 -3.41929871e-05 1.93750487e-05] [ 2.60661581e-05 -3.41929871e-05 -1.93750487e-05] [-2.60661581e-05 -3.41929871e-05 1.93750487e-05] [-2.39790202e-04 9.71067458e-05 1.86249018e-04] [ 2.39790202e-04 9.71067458e-05 -1.86249018e-04] [-2.39790202e-04 9.71067458e-05 1.86249018e-04] [ 2.39790202e-04 9.71067458e-05 -1.86249018e-04] [ 2.39790202e-04 -9.71067458e-05 -1.86249018e-04] [-2.39790202e-04 -9.71067458e-05 1.86249018e-04] [ 2.39790202e-04 -9.71067458e-05 -1.86249018e-04] [-2.39790202e-04 -9.71067458e-05 1.86249018e-04] [ 2.64655515e-04 -2.27518639e-04 -4.89886205e-04] [-2.64655515e-04 -2.27518639e-04 4.89886205e-04] [ 2.64655515e-04 -2.27518639e-04 -4.89886205e-04] [-2.64655515e-04 -2.27518639e-04 4.89886205e-04] [-2.64655515e-04 2.27518639e-04 4.89886205e-04] [ 2.64655515e-04 2.27518639e-04 -4.89886205e-04] [-2.64655515e-04 2.27518639e-04 4.89886205e-04] [ 2.64655515e-04 2.27518639e-04 -4.89886205e-04] [ 1.91544470e-04 -1.61494551e-03 1.35427091e-05] [-1.91544470e-04 -1.61494551e-03 -1.35427091e-05] [ 1.91544470e-04 -1.61494551e-03 1.35427091e-05] [-1.91544470e-04 -1.61494551e-03 -1.35427091e-05] [-1.91544470e-04 1.61494551e-03 -1.35427091e-05] [ 1.91544470e-04 1.61494551e-03 1.35427091e-05] [-1.91544470e-04 1.61494551e-03 -1.35427091e-05] [ 1.91544470e-04 1.61494551e-03 1.35427091e-05] [-1.13563955e-01 6.66267812e-02 8.72178946e-03] [ 1.13563955e-01 6.66267812e-02 -8.72178946e-03] [-1.13563955e-01 6.66267812e-02 8.72178946e-03] [ 1.13563955e-01 6.66267812e-02 -8.72178946e-03] [ 1.13563955e-01 -6.66267812e-02 -8.72178946e-03] [-1.13563955e-01 -6.66267812e-02 8.72178946e-03] [ 1.13563955e-01 -6.66267812e-02 -8.72178946e-03] [-1.13563955e-01 -6.66267812e-02 8.72178946e-03] [ 1.56935059e-03 1.06437725e-04 -2.47726624e-03] [-1.56935059e-03 1.06437725e-04 2.47726624e-03] [ 1.56935059e-03 1.06437725e-04 -2.47726624e-03] [-1.56935059e-03 1.06437725e-04 2.47726624e-03] [-1.56935059e-03 -1.06437725e-04 2.47726624e-03] [ 1.56935059e-03 -1.06437725e-04 -2.47726624e-03] [-1.56935059e-03 -1.06437725e-04 2.47726624e-03] [ 1.56935059e-03 -1.06437725e-04 -2.47726624e-03] [ 3.26006596e-03 2.21530397e-02 -1.08684510e-02] [-3.26006596e-03 2.21530397e-02 1.08684510e-02] [ 3.26006596e-03 2.21530397e-02 -1.08684510e-02] [-3.26006596e-03 2.21530397e-02 1.08684510e-02] [-3.26006596e-03 -2.21530397e-02 1.08684510e-02] [ 3.26006596e-03 -2.21530397e-02 -1.08684510e-02] [-3.26006596e-03 -2.21530397e-02 1.08684510e-02] [ 3.26006596e-03 -2.21530397e-02 -1.08684510e-02] [ 8.58896450e-03 -2.01288658e-02 -1.00147920e-02] [-8.58896450e-03 -2.01288658e-02 1.00147920e-02] [ 8.58896450e-03 -2.01288658e-02 -1.00147920e-02] [-8.58896450e-03 -2.01288658e-02 1.00147920e-02] [-8.58896450e-03 2.01288658e-02 1.00147920e-02] [ 8.58896450e-03 2.01288658e-02 -1.00147920e-02] [-8.58896450e-03 2.01288658e-02 1.00147920e-02] [ 8.58896450e-03 2.01288658e-02 -1.00147920e-02] [ 1.09192151e-01 -6.84054856e-02 -3.24432755e-03] [-1.09192151e-01 -6.84054856e-02 3.24432755e-03] [ 1.09192151e-01 -6.84054856e-02 -3.24432755e-03] [-1.09192151e-01 -6.84054856e-02 3.24432755e-03] [-1.09192151e-01 6.84054856e-02 3.24432755e-03] [ 1.09192151e-01 6.84054856e-02 -3.24432755e-03] [-1.09192151e-01 6.84054856e-02 3.24432755e-03] [ 1.09192151e-01 6.84054856e-02 -3.24432755e-03] [ 3.12673803e-04 3.62372661e-04 -5.79417027e-04] [-3.12673803e-04 3.62372661e-04 5.79417027e-04] [ 3.12673803e-04 3.62372661e-04 -5.79417027e-04] [-3.12673803e-04 3.62372661e-04 5.79417027e-04] [-3.12673803e-04 -3.62372661e-04 5.79417027e-04] [ 3.12673803e-04 -3.62372661e-04 -5.79417027e-04] [-3.12673803e-04 -3.62372661e-04 5.79417027e-04] [ 3.12673803e-04 -3.62372661e-04 -5.79417027e-04] [-7.45745885e-03 7.86614344e-05 4.35843133e-02] [ 7.45745885e-03 7.86614344e-05 -4.35843133e-02] [-7.45745885e-03 7.86614344e-05 4.35843133e-02] [ 7.45745885e-03 7.86614344e-05 -4.35843133e-02] [ 7.45745885e-03 -7.86614344e-05 -4.35843133e-02] [-7.45745885e-03 -7.86614344e-05 4.35843133e-02] [ 7.45745885e-03 -7.86614344e-05 -4.35843133e-02] [-7.45745885e-03 -7.86614344e-05 4.35843133e-02]] stress = [-1.80031381e-03 -9.56844760e-04 -4.72618115e-04 -4.19702276e-21 3.42492177e-04 5.75949370e-21] energy per atom = -4.885072466991769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0