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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 16:04:25 -1465.713078 5.7548 BFGS: 1 16:04:25 -1489.878893 8.8504 BFGS: 2 16:04:25 -1492.226499 7.1243 BFGS: 3 16:04:26 -1498.347708 5.5699 BFGS: 4 16:04:27 -1500.093620 5.8116 BFGS: 5 16:04:28 -1502.958211 5.3156 BFGS: 6 16:04:29 -1504.856012 5.2530 BFGS: 7 16:04:29 -1504.615471 6.9499 BFGS: 8 16:04:31 -1506.895151 2.1856 BFGS: 9 16:04:32 -1506.942575 2.1178 BFGS: 10 16:04:33 -1507.935107 1.1059 BFGS: 11 16:04:34 -1507.934295 1.2321 BFGS: 12 16:04:36 -1508.223824 0.3118 BFGS: 13 16:04:37 -1508.291542 0.3341 BFGS: 14 16:04:39 -1508.452429 0.4011 BFGS: 15 16:04:40 -1508.595414 0.3412 BFGS: 16 16:04:42 -1508.651360 0.2358 BFGS: 17 16:04:44 -1508.696947 0.2165 BFGS: 18 16:04:46 -1508.737551 0.2756 BFGS: 19 16:04:47 -1508.765781 0.1416 BFGS: 20 16:04:48 -1508.778246 0.1005 BFGS: 21 16:04:50 -1508.786035 0.0985 BFGS: 22 16:04:51 -1508.791386 0.1238 BFGS: 23 16:04:52 -1508.795328 0.1217 BFGS: 24 16:04:54 -1508.798279 0.1080 BFGS: 25 16:04:55 -1508.799619 0.0953 BFGS: 26 16:04:56 -1508.800614 0.0888 BFGS: 27 16:04:57 -1508.802074 0.0930 BFGS: 28 16:04:58 -1508.804740 0.0959 BFGS: 29 16:05:00 -1508.809091 0.0916 BFGS: 30 16:05:02 -1508.815094 0.0974 BFGS: 31 16:05:03 -1508.821623 0.1058 BFGS: 32 16:05:05 -1508.828729 0.1125 BFGS: 33 16:05:06 -1508.836250 0.1174 BFGS: 34 16:05:07 -1508.844042 0.1210 BFGS: 35 16:05:08 -1508.851994 0.1234 BFGS: 36 16:05:09 -1508.860017 0.1251 BFGS: 37 16:05:10 -1508.868044 0.1260 BFGS: 38 16:05:12 -1508.876015 0.1265 BFGS: 39 16:05:13 -1508.883887 0.1265 BFGS: 40 16:05:14 -1508.891621 0.1262 BFGS: 41 16:05:15 -1508.899192 0.1257 BFGS: 42 16:05:16 -1508.906579 0.1250 BFGS: 43 16:05:17 -1508.913770 0.1241 BFGS: 44 16:05:18 -1508.920752 0.1231 BFGS: 45 16:05:19 -1508.927517 0.1220 BFGS: 46 16:05:20 -1508.934063 0.1209 BFGS: 47 16:05:21 -1508.940386 0.1196 BFGS: 48 16:05:22 -1508.946486 0.1184 BFGS: 49 16:05:23 -1508.952362 0.1171 BFGS: 50 16:05:24 -1508.958014 0.1158 BFGS: 51 16:05:24 -1508.963443 0.1144 BFGS: 52 16:05:25 -1508.968648 0.1131 BFGS: 53 16:05:26 -1508.973630 0.1117 BFGS: 54 16:05:27 -1508.978389 0.1104 BFGS: 55 16:05:28 -1508.982925 0.1090 BFGS: 56 16:05:28 -1508.987239 0.1076 BFGS: 57 16:05:29 -1508.991329 0.1062 BFGS: 58 16:05:30 -1508.995196 0.1049 BFGS: 59 16:05:31 -1508.998840 0.1035 BFGS: 60 16:05:31 -1509.002259 0.1022 BFGS: 61 16:05:32 -1509.005454 0.1008 BFGS: 62 16:05:32 -1509.008424 0.0995 BFGS: 63 16:05:33 -1509.011169 0.0981 BFGS: 64 16:05:33 -1509.013689 0.0968 BFGS: 65 16:05:33 -1509.015986 0.0955 BFGS: 66 16:05:34 -1509.018061 0.0943 BFGS: 67 16:05:34 -1509.019918 0.0931 BFGS: 68 16:05:35 -1509.021563 0.0919 BFGS: 69 16:05:36 -1509.023007 0.0907 BFGS: 70 16:05:36 -1509.024271 0.0896 BFGS: 71 16:05:37 -1509.025390 0.0887 BFGS: 72 16:05:37 -1509.026443 0.0879 BFGS: 73 16:05:38 -1509.027613 0.0874 BFGS: 74 16:05:38 -1509.029100 0.0877 BFGS: 75 16:05:39 -1509.031393 0.0896 BFGS: 76 16:05:39 -1509.033573 0.0918 BFGS: 77 16:05:40 -1509.035366 0.0935 BFGS: 78 16:05:41 -1509.037116 0.0949 BFGS: 79 16:05:42 -1509.039036 0.0963 BFGS: 80 16:05:43 -1509.041409 0.0976 BFGS: 81 16:05:44 -1509.044614 0.0991 BFGS: 82 16:05:45 -1509.049119 0.1007 BFGS: 83 16:05:46 -1509.055492 0.1025 BFGS: 84 16:05:47 -1509.060907 0.1036 BFGS: 85 16:05:47 -1509.065665 0.1044 BFGS: 86 16:05:48 -1509.070144 0.1049 BFGS: 87 16:05:49 -1509.074484 0.1053 BFGS: 88 16:05:50 -1509.078748 0.1056 BFGS: 89 16:05:51 -1509.082969 0.1058 BFGS: 90 16:05:52 -1509.087166 0.1059 BFGS: 91 16:05:53 -1509.091350 0.1060 BFGS: 92 16:05:53 -1509.095529 0.1061 BFGS: 93 16:05:54 -1509.099707 0.1062 BFGS: 94 16:05:54 -1509.103887 0.1062 BFGS: 95 16:05:55 -1509.108072 0.1062 BFGS: 96 16:05:56 -1509.112263 0.1062 BFGS: 97 16:05:56 -1509.116460 0.1062 BFGS: 98 16:05:57 -1509.120665 0.1061 BFGS: 99 16:05:58 -1509.124876 0.1061 BFGS: 100 16:05:58 -1509.129095 0.1060 BFGS: 101 16:05:59 -1509.133322 0.1059 BFGS: 102 16:06:00 -1509.137555 0.1059 BFGS: 103 16:06:00 -1509.141795 0.1058 BFGS: 104 16:06:01 -1509.146042 0.1057 BFGS: 105 16:06:02 -1509.150295 0.1056 BFGS: 106 16:06:03 -1509.154554 0.1055 BFGS: 107 16:06:04 -1509.158818 0.1054 BFGS: 108 16:06:04 -1509.163088 0.1052 BFGS: 109 16:06:05 -1509.167362 0.1051 BFGS: 110 16:06:06 -1509.171641 0.1050 BFGS: 111 16:06:07 -1509.175924 0.1049 BFGS: 112 16:06:08 -1509.180210 0.1047 BFGS: 113 16:06:08 -1509.184500 0.1046 BFGS: 114 16:06:09 -1509.188793 0.1044 BFGS: 115 16:06:10 -1509.193088 0.1043 BFGS: 116 16:06:10 -1509.197385 0.1041 BFGS: 117 16:06:11 -1509.201685 0.1040 BFGS: 118 16:06:12 -1509.205986 0.1038 BFGS: 119 16:06:12 -1509.210288 0.1036 BFGS: 120 16:06:13 -1509.214591 0.1035 BFGS: 121 16:06:14 -1509.218895 0.1033 BFGS: 122 16:06:15 -1509.223198 0.1031 BFGS: 123 16:06:16 -1509.227502 0.1030 BFGS: 124 16:06:17 -1509.231806 0.1028 BFGS: 125 16:06:17 -1509.236108 0.1026 BFGS: 126 16:06:18 -1509.240410 0.1024 BFGS: 127 16:06:18 -1509.244710 0.1022 BFGS: 128 16:06:19 -1509.249009 0.1020 BFGS: 129 16:06:19 -1509.253306 0.1018 BFGS: 130 16:06:20 -1509.257600 0.1016 BFGS: 131 16:06:21 -1509.261893 0.1014 BFGS: 132 16:06:21 -1509.266182 0.1012 BFGS: 133 16:06:22 -1509.270469 0.1010 BFGS: 134 16:06:23 -1509.274752 0.1007 BFGS: 135 16:06:24 -1509.279032 0.1005 BFGS: 136 16:06:24 -1509.283308 0.1003 BFGS: 137 16:06:25 -1509.287580 0.1001 BFGS: 138 16:06:25 -1509.291847 0.0999 BFGS: 139 16:06:26 -1509.296111 0.0996 BFGS: 140 16:06:27 -1509.300369 0.0994 BFGS: 141 16:06:28 -1509.304622 0.0991 BFGS: 142 16:06:28 -1509.308870 0.0989 BFGS: 143 16:06:29 -1509.313113 0.0987 BFGS: 144 16:06:30 -1509.317350 0.0984 BFGS: 145 16:06:30 -1509.321581 0.0982 BFGS: 146 16:06:31 -1509.325805 0.0979 BFGS: 147 16:06:31 -1509.330024 0.0977 BFGS: 148 16:06:32 -1509.334235 0.0974 BFGS: 149 16:06:33 -1509.338440 0.0971 BFGS: 150 16:06:34 -1509.342638 0.0969 BFGS: 151 16:06:34 -1509.346828 0.0966 BFGS: 152 16:06:35 -1509.351011 0.0963 BFGS: 153 16:06:35 -1509.355186 0.0960 BFGS: 154 16:06:36 -1509.359353 0.0958 BFGS: 155 16:06:37 -1509.363512 0.0955 BFGS: 156 16:06:38 -1509.367663 0.0952 BFGS: 157 16:06:38 -1509.371805 0.0949 BFGS: 158 16:06:39 -1509.375938 0.0946 BFGS: 159 16:06:39 -1509.380063 0.0943 BFGS: 160 16:06:39 -1509.384178 0.0940 BFGS: 161 16:06:40 -1509.388284 0.0937 BFGS: 162 16:06:40 -1509.392380 0.0934 BFGS: 163 16:06:40 -1509.396466 0.0931 BFGS: 164 16:06:40 -1509.400543 0.0928 BFGS: 165 16:06:41 -1509.404609 0.0925 BFGS: 166 16:06:41 -1509.408665 0.0922 BFGS: 167 16:06:41 -1509.412711 0.0919 BFGS: 168 16:06:42 -1509.416746 0.0916 BFGS: 169 16:06:42 -1509.420769 0.0912 BFGS: 170 16:06:42 -1509.424782 0.0909 BFGS: 171 16:06:43 -1509.428784 0.0906 BFGS: 172 16:06:43 -1509.432774 0.0904 BFGS: 173 16:06:44 -1509.436752 0.0901 BFGS: 174 16:06:45 -1509.440719 0.0899 BFGS: 175 16:06:45 -1509.444674 0.0896 BFGS: 176 16:06:46 -1509.448616 0.0894 BFGS: 177 16:06:47 -1509.452546 0.0891 BFGS: 178 16:06:47 -1509.456464 0.0888 BFGS: 179 16:06:48 -1509.460369 0.0886 BFGS: 180 16:06:49 -1509.464261 0.0883 BFGS: 181 16:06:49 -1509.468140 0.0880 BFGS: 182 16:06:50 -1509.472006 0.0878 BFGS: 183 16:06:50 -1509.475858 0.0875 BFGS: 184 16:06:51 -1509.479697 0.0872 BFGS: 185 16:06:52 -1509.483521 0.0869 BFGS: 186 16:06:52 -1509.487333 0.0866 BFGS: 187 16:06:53 -1509.491129 0.0863 BFGS: 188 16:06:53 -1509.494912 0.0860 BFGS: 189 16:06:54 -1509.498680 0.0857 BFGS: 190 16:06:55 -1509.502434 0.0854 BFGS: 191 16:06:56 -1509.506173 0.0850 BFGS: 192 16:06:57 -1509.509896 0.0847 BFGS: 193 16:06:58 -1509.513605 0.0844 BFGS: 194 16:06:58 -1509.517298 0.0841 BFGS: 195 16:06:59 -1509.520976 0.0837 BFGS: 196 16:07:00 -1509.524638 0.0834 BFGS: 197 16:07:01 -1509.528285 0.0831 BFGS: 198 16:07:02 -1509.531915 0.0827 BFGS: 199 16:07:03 -1509.535529 0.0824 BFGS: 200 16:07:03 -1509.539127 0.0820 BFGS: 201 16:07:04 -1509.542709 0.0817 BFGS: 202 16:07:05 -1509.546274 0.0813 BFGS: 203 16:07:06 -1509.549821 0.0809 BFGS: 204 16:07:06 -1509.553352 0.0806 BFGS: 205 16:07:07 -1509.556866 0.0802 BFGS: 206 16:07:08 -1509.560362 0.0798 BFGS: 207 16:07:08 -1509.563841 0.0794 BFGS: 208 16:07:09 -1509.567302 0.0790 BFGS: 209 16:07:10 -1509.570745 0.0787 BFGS: 210 16:07:10 -1509.574171 0.0783 BFGS: 211 16:07:11 -1509.577578 0.0779 BFGS: 212 16:07:12 -1509.580966 0.0775 BFGS: 213 16:07:13 -1509.584336 0.0771 BFGS: 214 16:07:13 -1509.587688 0.0767 BFGS: 215 16:07:13 -1509.591020 0.0762 BFGS: 216 16:07:14 -1509.594333 0.0758 BFGS: 217 16:07:15 -1509.597627 0.0754 BFGS: 218 16:07:15 -1509.600902 0.0750 BFGS: 219 16:07:16 -1509.604157 0.0746 BFGS: 220 16:07:16 -1509.607392 0.0741 BFGS: 221 16:07:17 -1509.610608 0.0737 BFGS: 222 16:07:18 -1509.613803 0.0733 BFGS: 223 16:07:19 -1509.616978 0.0728 BFGS: 224 16:07:19 -1509.620132 0.0724 BFGS: 225 16:07:20 -1509.623266 0.0719 BFGS: 226 16:07:20 -1509.626379 0.0715 BFGS: 227 16:07:21 -1509.629470 0.0710 BFGS: 228 16:07:22 -1509.632541 0.0705 BFGS: 229 16:07:22 -1509.635590 0.0701 BFGS: 230 16:07:23 -1509.638618 0.0696 BFGS: 231 16:07:23 -1509.641624 0.0691 BFGS: 232 16:07:24 -1509.644608 0.0686 BFGS: 233 16:07:25 -1509.647570 0.0682 BFGS: 234 16:07:26 -1509.650510 0.0677 BFGS: 235 16:07:27 -1509.653427 0.0672 BFGS: 236 16:07:28 -1509.656322 0.0667 BFGS: 237 16:07:29 -1509.659193 0.0662 BFGS: 238 16:07:30 -1509.662042 0.0657 BFGS: 239 16:07:31 -1509.664868 0.0652 BFGS: 240 16:07:33 -1509.667670 0.0647 BFGS: 241 16:07:33 -1509.670448 0.0642 BFGS: 242 16:07:34 -1509.673203 0.0636 BFGS: 243 16:07:35 -1509.675934 0.0631 BFGS: 244 16:07:36 -1509.678641 0.0626 BFGS: 245 16:07:37 -1509.681323 0.0620 BFGS: 246 16:07:38 -1509.683981 0.0615 BFGS: 247 16:07:39 -1509.686614 0.0610 BFGS: 248 16:07:40 -1509.689222 0.0604 BFGS: 249 16:07:41 -1509.691805 0.0599 BFGS: 250 16:07:41 -1509.694363 0.0593 BFGS: 251 16:07:42 -1509.696895 0.0588 BFGS: 252 16:07:43 -1509.699402 0.0582 BFGS: 253 16:07:43 -1509.701882 0.0576 BFGS: 254 16:07:44 -1509.704337 0.0570 BFGS: 255 16:07:45 -1509.706765 0.0565 BFGS: 256 16:07:45 -1509.709167 0.0559 BFGS: 257 16:07:46 -1509.711542 0.0553 BFGS: 258 16:07:46 -1509.713890 0.0547 BFGS: 259 16:07:47 -1509.716211 0.0541 BFGS: 260 16:07:47 -1509.718505 0.0535 BFGS: 261 16:07:48 -1509.720771 0.0529 BFGS: 262 16:07:48 -1509.723010 0.0523 BFGS: 263 16:07:49 -1509.725220 0.0517 BFGS: 264 16:07:50 -1509.727403 0.0511 BFGS: 265 16:07:50 -1509.729557 0.0504 BFGS: 266 16:07:51 -1509.731682 0.0498 BFGS: 267 16:07:52 -1509.733779 0.0492 BFGS: 268 16:07:53 -1509.735847 0.0485 BFGS: 269 16:07:53 -1509.737886 0.0479 BFGS: 270 16:07:54 -1509.739895 0.0472 BFGS: 271 16:07:55 -1509.741875 0.0466 BFGS: 272 16:07:55 -1509.743824 0.0459 BFGS: 273 16:07:56 -1509.745744 0.0453 BFGS: 274 16:07:57 -1509.747633 0.0446 BFGS: 275 16:07:58 -1509.749492 0.0439 BFGS: 276 16:07:59 -1509.751320 0.0432 BFGS: 277 16:07:59 -1509.753118 0.0426 BFGS: 278 16:08:00 -1509.754884 0.0419 BFGS: 279 16:08:01 -1509.756618 0.0412 BFGS: 280 16:08:02 -1509.758321 0.0405 BFGS: 281 16:08:02 -1509.759992 0.0398 BFGS: 282 16:08:03 -1509.761631 0.0391 BFGS: 283 16:08:04 -1509.763238 0.0383 BFGS: 284 16:08:04 -1509.764812 0.0376 BFGS: 285 16:08:05 -1509.766353 0.0369 BFGS: 286 16:08:06 -1509.767861 0.0361 BFGS: 287 16:08:06 -1509.769336 0.0354 BFGS: 288 16:08:07 -1509.770778 0.0347 BFGS: 289 16:08:08 -1509.772185 0.0339 BFGS: 290 16:08:09 -1509.773559 0.0332 BFGS: 291 16:08:10 -1509.774898 0.0324 BFGS: 292 16:08:10 -1509.776203 0.0316 BFGS: 293 16:08:11 -1509.777473 0.0308 BFGS: 294 16:08:12 -1509.778708 0.0301 BFGS: 295 16:08:13 -1509.779908 0.0293 BFGS: 296 16:08:13 -1509.781072 0.0285 BFGS: 297 16:08:14 -1509.782200 0.0277 BFGS: 298 16:08:15 -1509.783292 0.0269 BFGS: 299 16:08:15 -1509.784348 0.0260 BFGS: 300 16:08:16 -1509.785367 0.0252 BFGS: 301 16:08:17 -1509.786349 0.0244 BFGS: 302 16:08:17 -1509.787294 0.0235 BFGS: 303 16:08:18 -1509.788202 0.0227 BFGS: 304 16:08:19 -1509.789072 0.0218 BFGS: 305 16:08:20 -1509.789904 0.0210 BFGS: 306 16:08:20 -1509.790697 0.0201 BFGS: 307 16:08:21 -1509.791452 0.0192 BFGS: 308 16:08:22 -1509.792168 0.0183 BFGS: 309 16:08:22 -1509.792844 0.0174 BFGS: 310 16:08:23 -1509.793481 0.0165 BFGS: 311 16:08:23 -1509.794078 0.0156 BFGS: 312 16:08:24 -1509.794635 0.0147 BFGS: 313 16:08:25 -1509.795152 0.0137 BFGS: 314 16:08:25 -1509.795627 0.0128 BFGS: 315 16:08:26 -1509.796061 0.0118 BFGS: 316 16:08:27 -1509.796453 0.0108 BFGS: 317 16:08:28 -1509.796803 0.0098 BFGS: 318 16:08:29 -1509.797111 0.0088 BFGS: 319 16:08:29 -1509.797376 0.0078 BFGS: 320 16:08:30 -1509.797597 0.0068 BFGS: 321 16:08:31 -1509.797774 0.0060 BFGS: 322 16:08:31 -1509.797907 0.0051 BFGS: 323 16:08:32 -1509.797995 0.0041 BFGS: 324 16:08:32 -1509.798037 0.0030 BFGS: 325 16:08:33 -1509.798043 0.0025 BFGS: 326 16:08:33 -1509.798047 0.0022 BFGS: 327 16:08:34 -1509.798061 0.0011 BFGS: 328 16:08:34 -1509.798072 0.0005 BFGS: 329 16:08:35 -1509.798077 0.0004 BFGS: 330 16:08:35 -1509.798078 0.0002 BFGS: 331 16:08:36 -1509.798078 0.0001 BFGS: 332 16:08:36 -1509.798078 0.0001 BFGS: 333 16:08:37 -1509.798078 0.0000 BFGS: 334 16:08:37 -1509.798078 0.0000 BFGS: 335 16:08:37 -1509.798078 0.0000 BFGS: 336 16:08:38 -1509.798078 0.0000 BFGS: 337 16:08:38 -1509.798078 0.0000 BFGS: 338 16:08:39 -1509.798078 0.0000 BFGS: 339 16:08:39 -1509.798078 0.0000 BFGS: 340 16:08:40 -1509.798078 0.0000 BFGS: 341 16:08:40 -1509.798078 0.0000 BFGS: 342 16:08:41 -1509.798078 0.0000 BFGS: 343 16:08:42 -1509.798078 0.0000 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