element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 09:34:53 -1465.713078 5.754807 BFGS: 1 09:34:53 -1489.878893 8.850386 BFGS: 2 09:34:54 -1492.226499 7.124322 BFGS: 3 09:34:54 -1498.347708 5.569933 BFGS: 4 09:34:57 -1500.093620 5.811565 BFGS: 5 09:34:59 -1502.958211 5.315608 BFGS: 6 09:35:01 -1504.856012 5.253036 BFGS: 7 09:35:03 -1504.615471 6.949855 BFGS: 8 09:35:05 -1506.895151 2.185597 BFGS: 9 09:35:08 -1506.942575 2.117753 BFGS: 10 09:35:10 -1507.935107 1.105875 BFGS: 11 09:35:12 -1507.934295 1.232124 BFGS: 12 09:35:13 -1508.223824 0.311759 BFGS: 13 09:35:15 -1508.291542 0.334140 BFGS: 14 09:35:18 -1508.452429 0.401073 BFGS: 15 09:35:20 -1508.595414 0.341203 BFGS: 16 09:35:22 -1508.651360 0.235822 BFGS: 17 09:35:24 -1508.696947 0.216503 BFGS: 18 09:35:26 -1508.737551 0.275564 BFGS: 19 09:35:28 -1508.765781 0.141597 BFGS: 20 09:35:30 -1508.778246 0.100450 BFGS: 21 09:35:31 -1508.786035 0.098469 BFGS: 22 09:35:32 -1508.791386 0.123760 BFGS: 23 09:35:35 -1508.795328 0.121688 BFGS: 24 09:35:36 -1508.798279 0.108010 BFGS: 25 09:35:38 -1508.799619 0.095316 BFGS: 26 09:35:39 -1508.800614 0.088761 BFGS: 27 09:35:41 -1508.802074 0.093008 BFGS: 28 09:35:42 -1508.804740 0.095884 BFGS: 29 09:35:44 -1508.809091 0.091641 BFGS: 30 09:35:46 -1508.815094 0.097360 BFGS: 31 09:35:47 -1508.821623 0.105843 BFGS: 32 09:35:48 -1508.828729 0.112519 BFGS: 33 09:35:51 -1508.836250 0.117445 BFGS: 34 09:35:53 -1508.844042 0.120986 BFGS: 35 09:35:56 -1508.851994 0.123444 BFGS: 36 09:35:58 -1508.860017 0.125061 BFGS: 37 09:36:00 -1508.868044 0.126021 BFGS: 38 09:36:03 -1508.876015 0.126466 BFGS: 39 09:36:06 -1508.883887 0.126506 BFGS: 40 09:36:08 -1508.891621 0.126228 BFGS: 41 09:36:10 -1508.899192 0.125700 BFGS: 42 09:36:12 -1508.906579 0.124968 BFGS: 43 09:36:13 -1508.913770 0.124105 BFGS: 44 09:36:15 -1508.920752 0.123110 BFGS: 45 09:36:16 -1508.927517 0.122022 BFGS: 46 09:36:18 -1508.934063 0.120863 BFGS: 47 09:36:19 -1508.940386 0.119647 BFGS: 48 09:36:19 -1508.946486 0.118388 BFGS: 49 09:36:20 -1508.952362 0.117096 BFGS: 50 09:36:21 -1508.958014 0.115778 BFGS: 51 09:36:23 -1508.963443 0.114441 BFGS: 52 09:36:24 -1508.968648 0.113090 BFGS: 53 09:36:25 -1508.973630 0.111729 BFGS: 54 09:36:27 -1508.978389 0.110361 BFGS: 55 09:36:29 -1508.982925 0.108989 BFGS: 56 09:36:30 -1508.987239 0.107615 BFGS: 57 09:36:32 -1508.991329 0.106243 BFGS: 58 09:36:34 -1508.995196 0.104873 BFGS: 59 09:36:36 -1508.998840 0.103508 BFGS: 60 09:36:37 -1509.002259 0.102151 BFGS: 61 09:36:38 -1509.005454 0.100802 BFGS: 62 09:36:40 -1509.008424 0.099464 BFGS: 63 09:36:43 -1509.011169 0.098140 BFGS: 64 09:36:45 -1509.013689 0.096832 BFGS: 65 09:36:46 -1509.015986 0.095545 BFGS: 66 09:36:48 -1509.018061 0.094282 BFGS: 67 09:36:49 -1509.019918 0.093050 BFGS: 68 09:36:51 -1509.021563 0.091856 BFGS: 69 09:36:52 -1509.023007 0.090713 BFGS: 70 09:36:54 -1509.024271 0.089639 BFGS: 71 09:36:56 -1509.025390 0.088665 BFGS: 72 09:36:58 -1509.026443 0.087856 BFGS: 73 09:37:00 -1509.027613 0.087374 BFGS: 74 09:37:02 -1509.029100 0.087726 BFGS: 75 09:37:04 -1509.031393 0.089554 BFGS: 76 09:37:04 -1509.033573 0.091782 BFGS: 77 09:37:05 -1509.035366 0.093492 BFGS: 78 09:37:06 -1509.037116 0.094928 BFGS: 79 09:37:06 -1509.039036 0.096263 BFGS: 80 09:37:08 -1509.041409 0.097625 BFGS: 81 09:37:09 -1509.044614 0.099098 BFGS: 82 09:37:11 -1509.049119 0.100722 BFGS: 83 09:37:13 -1509.055492 0.102502 BFGS: 84 09:37:15 -1509.060907 0.103640 BFGS: 85 09:37:16 -1509.065665 0.104385 BFGS: 86 09:37:17 -1509.070144 0.104910 BFGS: 87 09:37:18 -1509.074484 0.105292 BFGS: 88 09:37:21 -1509.078748 0.105575 BFGS: 89 09:37:22 -1509.082969 0.105785 BFGS: 90 09:37:24 -1509.087166 0.105939 BFGS: 91 09:37:25 -1509.091350 0.106050 BFGS: 92 09:37:27 -1509.095529 0.106126 BFGS: 93 09:37:28 -1509.099707 0.106174 BFGS: 94 09:37:29 -1509.103887 0.106198 BFGS: 95 09:37:31 -1509.108072 0.106202 BFGS: 96 09:37:33 -1509.112263 0.106190 BFGS: 97 09:37:34 -1509.116460 0.106163 BFGS: 98 09:37:35 -1509.120665 0.106123 BFGS: 99 09:37:36 -1509.124876 0.106072 BFGS: 100 09:37:38 -1509.129095 0.106010 BFGS: 101 09:37:39 -1509.133322 0.105940 BFGS: 102 09:37:40 -1509.137555 0.105861 BFGS: 103 09:37:41 -1509.141795 0.105775 BFGS: 104 09:37:43 -1509.146042 0.105681 BFGS: 105 09:37:45 -1509.150295 0.105581 BFGS: 106 09:37:47 -1509.154554 0.105475 BFGS: 107 09:37:49 -1509.158818 0.105363 BFGS: 108 09:37:50 -1509.163088 0.105245 BFGS: 109 09:37:51 -1509.167362 0.105122 BFGS: 110 09:37:53 -1509.171641 0.104995 BFGS: 111 09:37:54 -1509.175924 0.104862 BFGS: 112 09:37:56 -1509.180210 0.104725 BFGS: 113 09:37:58 -1509.184500 0.104584 BFGS: 114 09:37:59 -1509.188793 0.104438 BFGS: 115 09:38:00 -1509.193088 0.104288 BFGS: 116 09:38:01 -1509.197385 0.104134 BFGS: 117 09:38:03 -1509.201685 0.103976 BFGS: 118 09:38:04 -1509.205986 0.103814 BFGS: 119 09:38:05 -1509.210288 0.103649 BFGS: 120 09:38:07 -1509.214591 0.103480 BFGS: 121 09:38:08 -1509.218895 0.103307 BFGS: 122 09:38:09 -1509.223198 0.103130 BFGS: 123 09:38:11 -1509.227502 0.102950 BFGS: 124 09:38:13 -1509.231806 0.102767 BFGS: 125 09:38:15 -1509.236108 0.102580 BFGS: 126 09:38:17 -1509.240410 0.102389 BFGS: 127 09:38:19 -1509.244710 0.102196 BFGS: 128 09:38:20 -1509.249009 0.101999 BFGS: 129 09:38:22 -1509.253306 0.101798 BFGS: 130 09:38:23 -1509.257600 0.101595 BFGS: 131 09:38:25 -1509.261893 0.101388 BFGS: 132 09:38:26 -1509.266182 0.101178 BFGS: 133 09:38:28 -1509.270469 0.100965 BFGS: 134 09:38:29 -1509.274752 0.100748 BFGS: 135 09:38:31 -1509.279032 0.100529 BFGS: 136 09:38:32 -1509.283308 0.100306 BFGS: 137 09:38:33 -1509.287580 0.100080 BFGS: 138 09:38:34 -1509.291847 0.099852 BFGS: 139 09:38:36 -1509.296111 0.099620 BFGS: 140 09:38:38 -1509.300369 0.099384 BFGS: 141 09:38:39 -1509.304622 0.099146 BFGS: 142 09:38:41 -1509.308870 0.098905 BFGS: 143 09:38:43 -1509.313113 0.098661 BFGS: 144 09:38:45 -1509.317350 0.098413 BFGS: 145 09:38:47 -1509.321581 0.098163 BFGS: 146 09:38:48 -1509.325805 0.097909 BFGS: 147 09:38:49 -1509.330024 0.097653 BFGS: 148 09:38:51 -1509.334235 0.097393 BFGS: 149 09:38:54 -1509.338440 0.097130 BFGS: 150 09:38:55 -1509.342638 0.096865 BFGS: 151 09:38:57 -1509.346828 0.096596 BFGS: 152 09:38:58 -1509.351011 0.096324 BFGS: 153 09:38:59 -1509.355186 0.096050 BFGS: 154 09:39:00 -1509.359353 0.095772 BFGS: 155 09:39:02 -1509.363512 0.095491 BFGS: 156 09:39:04 -1509.367663 0.095207 BFGS: 157 09:39:05 -1509.371805 0.094920 BFGS: 158 09:39:07 -1509.375938 0.094630 BFGS: 159 09:39:09 -1509.380063 0.094337 BFGS: 160 09:39:10 -1509.384178 0.094041 BFGS: 161 09:39:10 -1509.388284 0.093742 BFGS: 162 09:39:11 -1509.392380 0.093440 BFGS: 163 09:39:13 -1509.396466 0.093135 BFGS: 164 09:39:14 -1509.400543 0.092827 BFGS: 165 09:39:15 -1509.404609 0.092516 BFGS: 166 09:39:16 -1509.408665 0.092202 BFGS: 167 09:39:17 -1509.412711 0.091884 BFGS: 168 09:39:18 -1509.416746 0.091564 BFGS: 169 09:39:19 -1509.420769 0.091240 BFGS: 170 09:39:20 -1509.424782 0.090914 BFGS: 171 09:39:21 -1509.428784 0.090597 BFGS: 172 09:39:21 -1509.432774 0.090361 BFGS: 173 09:39:23 -1509.436752 0.090119 BFGS: 174 09:39:24 -1509.440719 0.089873 BFGS: 175 09:39:25 -1509.444674 0.089623 BFGS: 176 09:39:25 -1509.448616 0.089369 BFGS: 177 09:39:26 -1509.452546 0.089110 BFGS: 178 09:39:27 -1509.456464 0.088846 BFGS: 179 09:39:28 -1509.460369 0.088579 BFGS: 180 09:39:30 -1509.464261 0.088307 BFGS: 181 09:39:32 -1509.468140 0.088031 BFGS: 182 09:39:33 -1509.472006 0.087751 BFGS: 183 09:39:34 -1509.475858 0.087466 BFGS: 184 09:39:35 -1509.479697 0.087178 BFGS: 185 09:39:36 -1509.483521 0.086885 BFGS: 186 09:39:37 -1509.487333 0.086588 BFGS: 187 09:39:38 -1509.491129 0.086287 BFGS: 188 09:39:40 -1509.494912 0.085982 BFGS: 189 09:39:41 -1509.498680 0.085673 BFGS: 190 09:39:43 -1509.502434 0.085360 BFGS: 191 09:39:45 -1509.506173 0.085043 BFGS: 192 09:39:47 -1509.509896 0.084722 BFGS: 193 09:39:49 -1509.513605 0.084397 BFGS: 194 09:39:51 -1509.517298 0.084068 BFGS: 195 09:39:53 -1509.520976 0.083735 BFGS: 196 09:39:54 -1509.524638 0.083398 BFGS: 197 09:39:57 -1509.528285 0.083057 BFGS: 198 09:39:58 -1509.531915 0.082712 BFGS: 199 09:40:00 -1509.535529 0.082363 BFGS: 200 09:40:01 -1509.539127 0.082010 BFGS: 201 09:40:03 -1509.542709 0.081653 BFGS: 202 09:40:04 -1509.546274 0.081293 BFGS: 203 09:40:06 -1509.549821 0.080928 BFGS: 204 09:40:07 -1509.553352 0.080560 BFGS: 205 09:40:08 -1509.556866 0.080188 BFGS: 206 09:40:09 -1509.560362 0.079811 BFGS: 207 09:40:10 -1509.563841 0.079431 BFGS: 208 09:40:11 -1509.567302 0.079047 BFGS: 209 09:40:12 -1509.570745 0.078659 BFGS: 210 09:40:14 -1509.574171 0.078267 BFGS: 211 09:40:15 -1509.577578 0.077872 BFGS: 212 09:40:16 -1509.580966 0.077472 BFGS: 213 09:40:17 -1509.584336 0.077068 BFGS: 214 09:40:18 -1509.587688 0.076661 BFGS: 215 09:40:20 -1509.591020 0.076250 BFGS: 216 09:40:22 -1509.594333 0.075834 BFGS: 217 09:40:23 -1509.597627 0.075415 BFGS: 218 09:40:24 -1509.600902 0.074992 BFGS: 219 09:40:25 -1509.604157 0.074565 BFGS: 220 09:40:25 -1509.607392 0.074134 BFGS: 221 09:40:26 -1509.610608 0.073699 BFGS: 222 09:40:27 -1509.613803 0.073260 BFGS: 223 09:40:27 -1509.616978 0.072817 BFGS: 224 09:40:28 -1509.620132 0.072370 BFGS: 225 09:40:30 -1509.623266 0.071919 BFGS: 226 09:40:31 -1509.626379 0.071464 BFGS: 227 09:40:32 -1509.629470 0.071005 BFGS: 228 09:40:33 -1509.632541 0.070542 BFGS: 229 09:40:35 -1509.635590 0.070075 BFGS: 230 09:40:35 -1509.638618 0.069604 BFGS: 231 09:40:36 -1509.641624 0.069129 BFGS: 232 09:40:37 -1509.644608 0.068650 BFGS: 233 09:40:38 -1509.647570 0.068166 BFGS: 234 09:40:39 -1509.650510 0.067679 BFGS: 235 09:40:40 -1509.653427 0.067187 BFGS: 236 09:40:42 -1509.656322 0.066692 BFGS: 237 09:40:43 -1509.659193 0.066192 BFGS: 238 09:40:44 -1509.662042 0.065688 BFGS: 239 09:40:45 -1509.664868 0.065180 BFGS: 240 09:40:46 -1509.667670 0.064668 BFGS: 241 09:40:47 -1509.670448 0.064151 BFGS: 242 09:40:48 -1509.673203 0.063630 BFGS: 243 09:40:49 -1509.675934 0.063105 BFGS: 244 09:40:50 -1509.678641 0.062576 BFGS: 245 09:40:50 -1509.681323 0.062043 BFGS: 246 09:40:51 -1509.683981 0.061505 BFGS: 247 09:40:52 -1509.686614 0.060963 BFGS: 248 09:40:54 -1509.689222 0.060416 BFGS: 249 09:40:54 -1509.691805 0.059865 BFGS: 250 09:40:55 -1509.694363 0.059310 BFGS: 251 09:40:56 -1509.696895 0.058750 BFGS: 252 09:40:57 -1509.699402 0.058186 BFGS: 253 09:40:58 -1509.701882 0.057618 BFGS: 254 09:40:59 -1509.704337 0.057044 BFGS: 255 09:41:01 -1509.706765 0.056467 BFGS: 256 09:41:02 -1509.709167 0.055885 BFGS: 257 09:41:03 -1509.711542 0.055298 BFGS: 258 09:41:04 -1509.713890 0.054707 BFGS: 259 09:41:04 -1509.716211 0.054111 BFGS: 260 09:41:05 -1509.718505 0.053510 BFGS: 261 09:41:06 -1509.720771 0.052905 BFGS: 262 09:41:06 -1509.723010 0.052295 BFGS: 263 09:41:07 -1509.725220 0.051681 BFGS: 264 09:41:07 -1509.727403 0.051061 BFGS: 265 09:41:08 -1509.729557 0.050437 BFGS: 266 09:41:09 -1509.731682 0.049808 BFGS: 267 09:41:10 -1509.733779 0.049174 BFGS: 268 09:41:11 -1509.735847 0.048535 BFGS: 269 09:41:12 -1509.737886 0.047891 BFGS: 270 09:41:14 -1509.739895 0.047243 BFGS: 271 09:41:15 -1509.741875 0.046589 BFGS: 272 09:41:15 -1509.743824 0.045930 BFGS: 273 09:41:16 -1509.745744 0.045266 BFGS: 274 09:41:17 -1509.747633 0.044597 BFGS: 275 09:41:18 -1509.749492 0.043923 BFGS: 276 09:41:19 -1509.751320 0.043243 BFGS: 277 09:41:20 -1509.753118 0.042559 BFGS: 278 09:41:21 -1509.754884 0.041869 BFGS: 279 09:41:22 -1509.756618 0.041173 BFGS: 280 09:41:23 -1509.758321 0.040472 BFGS: 281 09:41:23 -1509.759992 0.039766 BFGS: 282 09:41:24 -1509.761631 0.039054 BFGS: 283 09:41:25 -1509.763238 0.038336 BFGS: 284 09:41:26 -1509.764812 0.037613 BFGS: 285 09:41:27 -1509.766353 0.036884 BFGS: 286 09:41:27 -1509.767861 0.036150 BFGS: 287 09:41:28 -1509.769336 0.035409 BFGS: 288 09:41:29 -1509.770778 0.034663 BFGS: 289 09:41:30 -1509.772185 0.033910 BFGS: 290 09:41:31 -1509.773559 0.033152 BFGS: 291 09:41:31 -1509.774898 0.032387 BFGS: 292 09:41:32 -1509.776203 0.031616 BFGS: 293 09:41:32 -1509.777473 0.030839 BFGS: 294 09:41:33 -1509.778708 0.030055 BFGS: 295 09:41:33 -1509.779908 0.029264 BFGS: 296 09:41:34 -1509.781072 0.028467 BFGS: 297 09:41:35 -1509.782200 0.027663 BFGS: 298 09:41:35 -1509.783292 0.026852 BFGS: 299 09:41:36 -1509.784348 0.026035 BFGS: 300 09:41:37 -1509.785367 0.025210 BFGS: 301 09:41:37 -1509.786349 0.024377 BFGS: 302 09:41:37 -1509.787294 0.023537 BFGS: 303 09:41:38 -1509.788202 0.022689 BFGS: 304 09:41:38 -1509.789072 0.021834 BFGS: 305 09:41:39 -1509.789904 0.020970 BFGS: 306 09:41:40 -1509.790697 0.020098 BFGS: 307 09:41:40 -1509.791452 0.019217 BFGS: 308 09:41:41 -1509.792168 0.018327 BFGS: 309 09:41:42 -1509.792844 0.017428 BFGS: 310 09:41:43 -1509.793481 0.016519 BFGS: 311 09:41:43 -1509.794078 0.015600 BFGS: 312 09:41:44 -1509.794635 0.014670 BFGS: 313 09:41:45 -1509.795152 0.013730 BFGS: 314 09:41:45 -1509.795627 0.012777 BFGS: 315 09:41:46 -1509.796061 0.011812 BFGS: 316 09:41:47 -1509.796453 0.010833 BFGS: 317 09:41:47 -1509.796803 0.009840 BFGS: 318 09:41:48 -1509.797111 0.008830 BFGS: 319 09:41:49 -1509.797376 0.007801 BFGS: 320 09:41:50 -1509.797597 0.006822 BFGS: 321 09:41:51 -1509.797774 0.005965 BFGS: 322 09:41:51 -1509.797907 0.005063 BFGS: 323 09:41:52 -1509.797995 0.004098 BFGS: 324 09:41:53 -1509.798037 0.003021 BFGS: 325 09:41:54 -1509.798043 0.002536 BFGS: 326 09:41:54 -1509.798047 0.002157 BFGS: 327 09:41:55 -1509.798061 0.001052 BFGS: 328 09:41:56 -1509.798072 0.000482 BFGS: 329 09:41:56 -1509.798077 0.000369 BFGS: 330 09:41:57 -1509.798078 0.000186 BFGS: 331 09:41:58 -1509.798078 0.000094 BFGS: 332 09:41:59 -1509.798078 0.000074 BFGS: 333 09:42:00 -1509.798078 0.000044 BFGS: 334 09:42:01 -1509.798078 0.000016 BFGS: 335 09:42:02 -1509.798078 0.000009 BFGS: 336 09:42:03 -1509.798078 0.000009 BFGS: 337 09:42:03 -1509.798078 0.000006 BFGS: 338 09:42:04 -1509.798078 0.000002 BFGS: 339 09:42:05 -1509.798078 0.000001 BFGS: 340 09:42:06 -1509.798078 0.000000 BFGS: 341 09:42:07 -1509.798078 0.000000 BFGS: 342 09:42:07 -1509.798078 0.000000 BFGS: 343 09:42:08 -1509.798078 0.000000 Minimization converged after 343 steps. Maximum force component: 8.147099066671712e-09 eV/Angstrom Maximum stress component: 2.0616246240893923e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.07541148e-01 8.92458852e-01 1.43247904e-01] [1.07541148e-01 2.15082297e-01 1.43247904e-01] [7.84917703e-01 8.92458852e-01 1.43247904e-01] [8.92458852e-01 1.07541148e-01 8.56752096e-01] [2.15082297e-01 1.07541148e-01 8.56752096e-01] [8.92458852e-01 7.84917703e-01 8.56752096e-01] [7.74207815e-01 2.25792185e-01 4.76581238e-01] [7.74207815e-01 5.48415630e-01 4.76581238e-01] [4.51584370e-01 2.25792185e-01 4.76581238e-01] [5.59125518e-01 4.40874482e-01 1.90085429e-01] [8.81748963e-01 4.40874482e-01 1.90085429e-01] [5.59125518e-01 1.18251037e-01 1.90085429e-01] [4.40874482e-01 5.59125518e-01 8.09914571e-01] [4.40874482e-01 8.81748963e-01 8.09914571e-01] [1.18251037e-01 5.59125518e-01 8.09914571e-01] [2.25792185e-01 7.74207815e-01 5.23418762e-01] [5.48415630e-01 7.74207815e-01 5.23418762e-01] [2.25792185e-01 4.51584370e-01 5.23418762e-01] [1.43277263e-01 8.56722737e-01 8.90157210e-02] [1.43277263e-01 2.86554527e-01 8.90157210e-02] [7.13445473e-01 8.56722737e-01 8.90157210e-02] [8.56722737e-01 1.43277263e-01 9.10984279e-01] [2.86554527e-01 1.43277263e-01 9.10984279e-01] [8.56722737e-01 7.13445473e-01 9.10984279e-01] [8.09943930e-01 1.90056070e-01 4.22349054e-01] [8.09943930e-01 6.19887860e-01 4.22349054e-01] [3.80112140e-01 1.90056070e-01 4.22349054e-01] [5.23389403e-01 4.76610597e-01 2.44317612e-01] [9.53221194e-01 4.76610597e-01 2.44317612e-01] [5.23389403e-01 4.67788065e-02 2.44317612e-01] [4.76610597e-01 5.23389403e-01 7.55682388e-01] [4.76610597e-01 9.53221194e-01 7.55682388e-01] [4.67788065e-02 5.23389403e-01 7.55682388e-01] [1.90056070e-01 8.09943930e-01 5.77650946e-01] [6.19887860e-01 8.09943930e-01 5.77650946e-01] [1.90056070e-01 3.80112140e-01 5.77650946e-01] [6.95581994e-01 1.24313270e-01 1.55206392e-01] [8.75686730e-01 5.71268723e-01 1.55206392e-01] [4.28731277e-01 3.04418006e-01 1.55206392e-01] [1.24313270e-01 6.95581994e-01 8.44793608e-01] [5.71268723e-01 8.75686730e-01 8.44793608e-01] [3.04418006e-01 4.28731277e-01 8.44793608e-01] [3.62248660e-01 4.57646604e-01 4.88539725e-01] [5.42353396e-01 9.04602057e-01 4.88539725e-01] [9.53979432e-02 6.37751340e-01 4.88539725e-01] [7.90979937e-01 2.89153270e-02 1.78126942e-01] [2.37935390e-01 2.09020063e-01 1.78126942e-01] [9.71084673e-01 7.62064610e-01 1.78126942e-01] [2.89153270e-02 7.90979937e-01 8.21873058e-01] [2.09020063e-01 2.37935390e-01 8.21873058e-01] [7.62064610e-01 9.71084673e-01 8.21873058e-01] [4.57646604e-01 3.62248660e-01 5.11460275e-01] [9.04602057e-01 5.42353396e-01 5.11460275e-01] [6.37751340e-01 9.53979432e-02 5.11460275e-01] [3.04418006e-01 8.75686730e-01 8.44793608e-01] [1.24313270e-01 4.28731277e-01 8.44793608e-01] [5.71268723e-01 6.95581994e-01 8.44793608e-01] [8.75686730e-01 3.04418006e-01 1.55206392e-01] [4.28731277e-01 1.24313270e-01 1.55206392e-01] [6.95581994e-01 5.71268723e-01 1.55206392e-01] [9.71084673e-01 2.09020063e-01 1.78126942e-01] [7.90979937e-01 7.62064610e-01 1.78126942e-01] [2.37935390e-01 2.89153270e-02 1.78126942e-01] [5.42353396e-01 6.37751340e-01 4.88539725e-01] [9.53979432e-02 4.57646604e-01 4.88539725e-01] [3.62248660e-01 9.04602057e-01 4.88539725e-01] [6.37751340e-01 5.42353396e-01 5.11460275e-01] [4.57646604e-01 9.53979432e-02 5.11460275e-01] [9.04602057e-01 3.62248660e-01 5.11460275e-01] [2.09020063e-01 9.71084673e-01 8.21873058e-01] [7.62064610e-01 7.90979937e-01 8.21873058e-01] [2.89153270e-02 2.37935390e-01 8.21873058e-01] [6.07942769e-01 6.11135316e-02 1.00074518e-01] [9.38886468e-01 5.46829237e-01 1.00074518e-01] [4.53170763e-01 3.92057231e-01 1.00074518e-01] [6.11135316e-02 6.07942769e-01 8.99925482e-01] [5.46829237e-01 9.38886468e-01 8.99925482e-01] [3.92057231e-01 4.53170763e-01 8.99925482e-01] [2.74609436e-01 3.94446865e-01 4.33407852e-01] [6.05553135e-01 8.80162571e-01 4.33407852e-01] [1.19837429e-01 7.25390564e-01 4.33407852e-01] [7.27780198e-01 9.41276102e-01 2.33258815e-01] [2.13495904e-01 2.72219802e-01 2.33258815e-01] [5.87238978e-02 7.86504096e-01 2.33258815e-01] [9.41276102e-01 7.27780198e-01 7.66741185e-01] [2.72219802e-01 2.13495904e-01 7.66741185e-01] [7.86504096e-01 5.87238978e-02 7.66741185e-01] [3.94446865e-01 2.74609436e-01 5.66592148e-01] [8.80162571e-01 6.05553135e-01 5.66592148e-01] [7.25390564e-01 1.19837429e-01 5.66592148e-01] [3.92057231e-01 9.38886468e-01 8.99925482e-01] [6.11135316e-02 4.53170763e-01 8.99925482e-01] [5.46829237e-01 6.07942769e-01 8.99925482e-01] [9.38886468e-01 3.92057231e-01 1.00074518e-01] [4.53170763e-01 6.11135316e-02 1.00074518e-01] [6.07942769e-01 5.46829237e-01 1.00074518e-01] [5.87238978e-02 2.72219802e-01 2.33258815e-01] [7.27780198e-01 7.86504096e-01 2.33258815e-01] [2.13495904e-01 9.41276102e-01 2.33258815e-01] [6.05553135e-01 7.25390564e-01 4.33407852e-01] [1.19837429e-01 3.94446865e-01 4.33407852e-01] [2.74609436e-01 8.80162571e-01 4.33407852e-01] [7.25390564e-01 6.05553135e-01 5.66592148e-01] [3.94446865e-01 1.19837429e-01 5.66592148e-01] [8.80162571e-01 2.74609436e-01 5.66592148e-01] [2.72219802e-01 5.87238978e-02 7.66741185e-01] [7.86504096e-01 7.27780198e-01 7.66741185e-01] [9.41276102e-01 2.13495904e-01 7.66741185e-01] [6.27640427e-01 6.85588034e-01 6.68318555e-02] [3.14411966e-01 9.42052394e-01 6.68318555e-02] [5.79476065e-02 3.72359573e-01 6.68318555e-02] [6.85588034e-01 6.27640427e-01 9.33168144e-01] [9.42052394e-01 3.14411966e-01 9.33168144e-01] [3.72359573e-01 5.79476065e-02 9.33168144e-01] [2.94307094e-01 1.89213672e-02 4.00165189e-01] [9.81078633e-01 2.75385727e-01 4.00165189e-01] [7.24614273e-01 7.05692906e-01 4.00165189e-01] [3.52254700e-01 9.60973761e-01 2.66501478e-01] [6.08719060e-01 6.47745300e-01 2.66501478e-01] [3.90262393e-02 3.91280940e-01 2.66501478e-01] [9.60973761e-01 3.52254700e-01 7.33498522e-01] [6.47745300e-01 6.08719060e-01 7.33498522e-01] [3.91280940e-01 3.90262393e-02 7.33498522e-01] [1.89213672e-02 2.94307094e-01 5.99834811e-01] [2.75385727e-01 9.81078633e-01 5.99834811e-01] [7.05692906e-01 7.24614273e-01 5.99834811e-01] [3.72359573e-01 3.14411966e-01 9.33168144e-01] [6.85588034e-01 5.79476065e-02 9.33168144e-01] [9.42052394e-01 6.27640427e-01 9.33168144e-01] [3.14411966e-01 3.72359573e-01 6.68318555e-02] [5.79476065e-02 6.85588034e-01 6.68318555e-02] [6.27640427e-01 9.42052394e-01 6.68318555e-02] [3.90262393e-02 6.47745300e-01 2.66501478e-01] [3.52254700e-01 3.91280940e-01 2.66501478e-01] [6.08719060e-01 9.60973761e-01 2.66501478e-01] [9.81078633e-01 7.05692906e-01 4.00165189e-01] [7.24614273e-01 1.89213672e-02 4.00165189e-01] [2.94307094e-01 2.75385727e-01 4.00165189e-01] [7.05692906e-01 9.81078633e-01 5.99834811e-01] [1.89213672e-02 7.24614273e-01 5.99834811e-01] [2.75385727e-01 2.94307094e-01 5.99834811e-01] [6.47745300e-01 3.90262393e-02 7.33498522e-01] [3.91280940e-01 3.52254700e-01 7.33498522e-01] [9.60973761e-01 6.08719060e-01 7.33498522e-01] [4.90880412e-01 8.24225680e-01 3.16918470e-02] [1.75774320e-01 6.66654733e-01 3.16918470e-02] [3.33345267e-01 5.09119588e-01 3.16918470e-02] [8.24225680e-01 4.90880412e-01 9.68308153e-01] [6.66654733e-01 1.75774320e-01 9.68308153e-01] [5.09119588e-01 3.33345267e-01 9.68308153e-01] [1.57547079e-01 1.57559013e-01 3.65025180e-01] [8.42440987e-01 9.99988066e-01 3.65025180e-01] [1.19338435e-05 8.42452921e-01 3.65025180e-01] [4.90892346e-01 8.24213746e-01 3.01641486e-01] [3.33321399e-01 5.09107654e-01 3.01641486e-01] [1.75786254e-01 6.66678601e-01 3.01641486e-01] [8.24213746e-01 4.90892346e-01 6.98358514e-01] [5.09107654e-01 3.33321399e-01 6.98358514e-01] [6.66678601e-01 1.75786254e-01 6.98358514e-01] [1.57559013e-01 1.57547079e-01 6.34974820e-01] [9.99988066e-01 8.42440987e-01 6.34974820e-01] [8.42452921e-01 1.19338435e-05 6.34974820e-01] [5.09119588e-01 1.75774320e-01 9.68308153e-01] [8.24225680e-01 3.33345267e-01 9.68308153e-01] [6.66654733e-01 4.90880412e-01 9.68308153e-01] [1.75774320e-01 5.09119588e-01 3.16918470e-02] [3.33345267e-01 8.24225680e-01 3.16918470e-02] [4.90880412e-01 6.66654733e-01 3.16918470e-02] [1.75786254e-01 5.09107654e-01 3.01641486e-01] [4.90892346e-01 6.66678601e-01 3.01641486e-01] [3.33321399e-01 8.24213746e-01 3.01641486e-01] [8.42440987e-01 8.42452921e-01 3.65025180e-01] [1.19338435e-05 1.57559013e-01 3.65025180e-01] [1.57547079e-01 9.99988066e-01 3.65025180e-01] [8.42452921e-01 8.42440987e-01 6.34974820e-01] [1.57559013e-01 1.19338435e-05 6.34974820e-01] [9.99988066e-01 1.57547079e-01 6.34974820e-01] [5.09107654e-01 1.75786254e-01 6.98358514e-01] [6.66678601e-01 4.90892346e-01 6.98358514e-01] [8.24213746e-01 3.33321399e-01 6.98358514e-01]] cellpar = Cell([[9.31164733447282, -8.282680238278212e-18, 1.9435924222951364e-34], [-4.65582366723641, 8.064123142735118, 3.88686614376548e-34], [5.338927628550601e-34, 1.5263880326931811e-33, 24.243396279304545]]) forces = [[-7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 2.07520469e-25 -9.03138444e-10 2.68872748e-09] [ 7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-3.10918045e-25 9.03138444e-10 -2.68872748e-09] [-7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 2.07520469e-25 -9.03138444e-10 2.68872748e-09] [ 7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-2.07520469e-25 9.03138444e-10 -2.68872748e-09] [-7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 2.07520469e-25 -9.03138444e-10 2.68872748e-09] [ 7.82140836e-10 4.51569222e-10 2.68872748e-09] [ 7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-7.82140836e-10 -4.51569222e-10 -2.68872748e-09] [-2.07520469e-25 9.03138444e-10 -2.68872748e-09] [-2.03680892e-09 1.17595218e-09 -4.15593293e-09] [ 2.45778450e-25 -2.35190435e-09 -4.15593293e-09] [ 2.03680892e-09 1.17595218e-09 -4.15593293e-09] [ 2.03680892e-09 -1.17595218e-09 4.15593293e-09] [-2.03680892e-09 -1.17595218e-09 4.15593293e-09] [ 9.57723760e-25 2.35190435e-09 4.15593293e-09] [-2.03680892e-09 1.17595218e-09 -4.15593293e-09] [-7.17023318e-25 -2.35190435e-09 -4.15593293e-09] [ 2.03680892e-09 1.17595218e-09 -4.15593293e-09] [ 2.03680892e-09 -1.17595218e-09 4.15593293e-09] [-2.03680892e-09 -1.17595218e-09 4.15593293e-09] [-2.11873161e-25 2.35190435e-09 4.15593293e-09] [-2.03680892e-09 1.17595218e-09 -4.15593293e-09] [ 2.11873161e-25 -2.35190435e-09 -4.15593293e-09] [ 2.03680892e-09 1.17595218e-09 -4.15593293e-09] [ 2.03680892e-09 -1.17595218e-09 4.15593293e-09] [-2.03680892e-09 -1.17595218e-09 4.15593293e-09] [-6.59368756e-25 2.35190435e-09 4.15593293e-09] [ 8.14709907e-09 -1.93440775e-09 1.79700318e-09] [-2.39830328e-09 8.02279863e-09 1.79700318e-09] [-5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 8.14709907e-09 1.93440775e-09 -1.79700318e-09] [-2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [ 8.14709907e-09 -1.93440775e-09 1.79700318e-09] [-2.39830328e-09 8.02279863e-09 1.79700318e-09] [-5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 8.14709907e-09 1.93440775e-09 -1.79700318e-09] [-2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [ 8.14709907e-09 -1.93440775e-09 1.79700318e-09] [-2.39830328e-09 8.02279863e-09 1.79700318e-09] [-5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 8.14709907e-09 1.93440775e-09 -1.79700318e-09] [-2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [-8.14709907e-09 1.93440775e-09 -1.79700318e-09] [ 2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [ 5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-8.14709907e-09 -1.93440775e-09 1.79700318e-09] [ 2.39830328e-09 8.02279863e-09 1.79700318e-09] [-8.14709907e-09 1.93440775e-09 -1.79700318e-09] [ 2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [ 5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-8.14709907e-09 -1.93440775e-09 1.79700318e-09] [ 2.39830328e-09 8.02279863e-09 1.79700318e-09] [-8.14709907e-09 1.93440775e-09 -1.79700318e-09] [ 2.39830328e-09 -8.02279863e-09 -1.79700318e-09] [ 5.74879579e-09 6.08839088e-09 -1.79700318e-09] [ 5.74879579e-09 -6.08839088e-09 1.79700318e-09] [-8.14709907e-09 -1.93440775e-09 1.79700318e-09] [ 2.39830328e-09 8.02279863e-09 1.79700318e-09] [ 2.47184691e-09 4.20559478e-09 4.13836258e-09] [-4.87807538e-09 3.78848285e-11 4.13836258e-09] [ 2.40622846e-09 -4.24347961e-09 4.13836258e-09] [ 2.40622846e-09 4.24347961e-09 -4.13836258e-09] [ 2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [-4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [ 2.47184691e-09 4.20559478e-09 4.13836258e-09] [-4.87807538e-09 3.78848285e-11 4.13836258e-09] [ 2.40622846e-09 -4.24347961e-09 4.13836258e-09] [ 2.40622846e-09 4.24347961e-09 -4.13836258e-09] [ 2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [-4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [ 2.47184691e-09 4.20559478e-09 4.13836258e-09] [-4.87807538e-09 3.78848285e-11 4.13836258e-09] [ 2.40622846e-09 -4.24347961e-09 4.13836258e-09] [ 2.40622846e-09 4.24347961e-09 -4.13836258e-09] [ 2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [-4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [-2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [ 4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [-2.40622846e-09 4.24347961e-09 -4.13836258e-09] [-2.40622846e-09 -4.24347961e-09 4.13836258e-09] [-2.47184691e-09 4.20559478e-09 4.13836258e-09] [ 4.87807538e-09 3.78848285e-11 4.13836258e-09] [-2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [ 4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [-2.40622846e-09 4.24347961e-09 -4.13836258e-09] [-2.40622846e-09 -4.24347961e-09 4.13836258e-09] [-2.47184691e-09 4.20559478e-09 4.13836258e-09] [ 4.87807538e-09 3.78848285e-11 4.13836258e-09] [-2.47184691e-09 -4.20559478e-09 -4.13836258e-09] [ 4.87807538e-09 -3.78848285e-11 -4.13836258e-09] [-2.40622846e-09 4.24347961e-09 -4.13836258e-09] [-2.40622846e-09 -4.24347961e-09 4.13836258e-09] [-2.47184691e-09 4.20559478e-09 4.13836258e-09] [ 4.87807538e-09 3.78848285e-11 4.13836258e-09] [ 1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [-2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.29747761e-09 5.08964162e-10 9.49927043e-10] [-2.07962909e-10 -1.37813065e-09 9.49927043e-10] [ 1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [-2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.29747761e-09 5.08964162e-10 9.49927043e-10] [-2.07962909e-10 -1.37813065e-09 9.49927043e-10] [ 1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [-2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.29747761e-09 5.08964162e-10 9.49927043e-10] [-2.07962909e-10 -1.37813065e-09 9.49927043e-10] [-1.29747761e-09 5.08964162e-10 9.49927043e-10] [ 2.07962909e-10 -1.37813065e-09 9.49927043e-10] [ 1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [ 2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-1.29747761e-09 5.08964162e-10 9.49927043e-10] [ 2.07962909e-10 -1.37813065e-09 9.49927043e-10] [ 1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [ 2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-1.29747761e-09 5.08964162e-10 9.49927043e-10] [ 2.07962909e-10 -1.37813065e-09 9.49927043e-10] [ 1.08951470e-09 8.69166487e-10 9.49927043e-10] [ 1.08951470e-09 -8.69166487e-10 -9.49927043e-10] [-1.29747761e-09 -5.08964162e-10 -9.49927043e-10] [ 2.07962909e-10 1.37813065e-09 -9.49927043e-10] [-4.25099682e-09 6.55694571e-10 -2.57995559e-09] [ 1.55765026e-09 -4.00931853e-09 -2.57995559e-09] [ 2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-4.25099682e-09 -6.55694571e-10 2.57995559e-09] [ 1.55765026e-09 4.00931853e-09 2.57995559e-09] [-4.25099682e-09 6.55694571e-10 -2.57995559e-09] [ 1.55765026e-09 -4.00931853e-09 -2.57995559e-09] [ 2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-4.25099682e-09 -6.55694571e-10 2.57995559e-09] [ 1.55765026e-09 4.00931853e-09 2.57995559e-09] [-4.25099682e-09 6.55694571e-10 -2.57995559e-09] [ 1.55765026e-09 -4.00931853e-09 -2.57995559e-09] [ 2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-4.25099682e-09 -6.55694571e-10 2.57995559e-09] [ 1.55765026e-09 4.00931853e-09 2.57995559e-09] [ 4.25099682e-09 -6.55694571e-10 2.57995559e-09] [-1.55765026e-09 4.00931853e-09 2.57995559e-09] [-2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 4.25099682e-09 6.55694571e-10 -2.57995559e-09] [-1.55765026e-09 -4.00931853e-09 -2.57995559e-09] [ 4.25099682e-09 -6.55694571e-10 2.57995559e-09] [-1.55765026e-09 4.00931853e-09 2.57995559e-09] [-2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 4.25099682e-09 6.55694571e-10 -2.57995559e-09] [-1.55765026e-09 -4.00931853e-09 -2.57995559e-09] [ 4.25099682e-09 -6.55694571e-10 2.57995559e-09] [-1.55765026e-09 4.00931853e-09 2.57995559e-09] [-2.69334657e-09 -3.35362395e-09 2.57995559e-09] [-2.69334657e-09 3.35362395e-09 -2.57995559e-09] [ 4.25099682e-09 6.55694571e-10 -2.57995559e-09] [-1.55765026e-09 -4.00931853e-09 -2.57995559e-09]] stress = [-2.06162462e-10 -2.06162462e-10 -1.17903220e-10 -1.79335928e-33 1.16961766e-43 1.64198443e-26] energy per atom = -8.28487565049334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0