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: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== 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 21:05:03 -1225.930150 3.454117 BFGS: 1 21:05:04 -1231.872609 1.527983 BFGS: 2 21:05:04 -1233.209353 0.788646 BFGS: 3 21:05:05 -1233.574162 0.763316 BFGS: 4 21:05:05 -1233.862746 0.477978 BFGS: 5 21:05:06 -1234.345478 0.318678 BFGS: 6 21:05:06 -1234.400327 0.200567 BFGS: 7 21:05:07 -1234.415398 0.217338 BFGS: 8 21:05:07 -1234.422513 0.225701 BFGS: 9 21:05:07 -1234.446958 0.253224 BFGS: 10 21:05:08 -1234.472031 0.280239 BFGS: 11 21:05:08 -1234.488620 0.293683 BFGS: 12 21:05:09 -1234.496393 0.292570 BFGS: 13 21:05:09 -1234.502379 0.287067 BFGS: 14 21:05:09 -1234.510325 0.280112 BFGS: 15 21:05:10 -1234.521307 0.275002 BFGS: 16 21:05:10 -1234.531950 0.275043 BFGS: 17 21:05:11 -1234.542907 0.277565 BFGS: 18 21:05:11 -1234.554126 0.280864 BFGS: 19 21:05:11 -1234.565581 0.284199 BFGS: 20 21:05:12 -1234.577269 0.287321 BFGS: 21 21:05:12 -1234.589188 0.290172 BFGS: 22 21:05:12 -1234.601324 0.292761 BFGS: 23 21:05:13 -1234.613662 0.295109 BFGS: 24 21:05:13 -1234.626183 0.297242 BFGS: 25 21:05:14 -1234.638871 0.299185 BFGS: 26 21:05:14 -1234.651709 0.300955 BFGS: 27 21:05:14 -1234.664682 0.302570 BFGS: 28 21:05:15 -1234.677777 0.304044 BFGS: 29 21:05:15 -1234.690981 0.305389 BFGS: 30 21:05:16 -1234.704283 0.306613 BFGS: 31 21:05:16 -1234.717672 0.307726 BFGS: 32 21:05:16 -1234.731141 0.308735 BFGS: 33 21:05:17 -1234.744680 0.309646 BFGS: 34 21:05:17 -1234.758282 0.310465 BFGS: 35 21:05:17 -1234.771939 0.311197 BFGS: 36 21:05:18 -1234.785646 0.311847 BFGS: 37 21:05:18 -1234.799396 0.312418 BFGS: 38 21:05:19 -1234.813184 0.312914 BFGS: 39 21:05:19 -1234.827004 0.313338 BFGS: 40 21:05:19 -1234.840852 0.313695 BFGS: 41 21:05:20 -1234.854723 0.313985 BFGS: 42 21:05:20 -1234.868612 0.314213 BFGS: 43 21:05:20 -1234.882515 0.314381 BFGS: 44 21:05:21 -1234.896428 0.314490 BFGS: 45 21:05:21 -1234.910348 0.314543 BFGS: 46 21:05:22 -1234.924272 0.314543 BFGS: 47 21:05:22 -1234.938194 0.314490 BFGS: 48 21:05:23 -1234.952113 0.314387 BFGS: 49 21:05:23 -1234.966025 0.314236 BFGS: 50 21:05:24 -1234.979927 0.314038 BFGS: 51 21:05:24 -1234.993816 0.313795 BFGS: 52 21:05:25 -1235.007689 0.313507 BFGS: 53 21:05:25 -1235.021543 0.313177 BFGS: 54 21:05:26 -1235.035377 0.312806 BFGS: 55 21:05:26 -1235.049186 0.312395 BFGS: 56 21:05:26 -1235.062970 0.311945 BFGS: 57 21:05:27 -1235.076725 0.311458 BFGS: 58 21:05:27 -1235.090449 0.310934 BFGS: 59 21:05:28 -1235.104139 0.310375 BFGS: 60 21:05:28 -1235.117795 0.309781 BFGS: 61 21:05:29 -1235.131412 0.309154 BFGS: 62 21:05:29 -1235.144990 0.308494 BFGS: 63 21:05:30 -1235.158527 0.307803 BFGS: 64 21:05:30 -1235.172020 0.307081 BFGS: 65 21:05:31 -1235.185467 0.306328 BFGS: 66 21:05:31 -1235.198867 0.305547 BFGS: 67 21:05:32 -1235.212218 0.304737 BFGS: 68 21:05:32 -1235.225518 0.303899 BFGS: 69 21:05:33 -1235.238766 0.303033 BFGS: 70 21:05:33 -1235.251960 0.302141 BFGS: 71 21:05:33 -1235.265098 0.301224 BFGS: 72 21:05:34 -1235.278178 0.300281 BFGS: 73 21:05:34 -1235.291200 0.299313 BFGS: 74 21:05:35 -1235.304162 0.298321 BFGS: 75 21:05:35 -1235.317061 0.297305 BFGS: 76 21:05:36 -1235.329898 0.296266 BFGS: 77 21:05:36 -1235.342671 0.295204 BFGS: 78 21:05:37 -1235.355377 0.294120 BFGS: 79 21:05:37 -1235.368017 0.293014 BFGS: 80 21:05:37 -1235.380588 0.291887 BFGS: 81 21:05:38 -1235.393089 0.290738 BFGS: 82 21:05:38 -1235.405520 0.289569 BFGS: 83 21:05:39 -1235.417880 0.288380 BFGS: 84 21:05:39 -1235.430166 0.287171 BFGS: 85 21:05:39 -1235.442378 0.285942 BFGS: 86 21:05:40 -1235.454515 0.284693 BFGS: 87 21:05:40 -1235.466575 0.283426 BFGS: 88 21:05:40 -1235.478559 0.282140 BFGS: 89 21:05:41 -1235.490464 0.280836 BFGS: 90 21:05:41 -1235.502290 0.279513 BFGS: 91 21:05:42 -1235.514035 0.278173 BFGS: 92 21:05:42 -1235.525700 0.276815 BFGS: 93 21:05:43 -1235.537282 0.275439 BFGS: 94 21:05:43 -1235.548782 0.274047 BFGS: 95 21:05:44 -1235.560197 0.272637 BFGS: 96 21:05:44 -1235.571528 0.271211 BFGS: 97 21:05:44 -1235.582773 0.269768 BFGS: 98 21:05:45 -1235.593932 0.268309 BFGS: 99 21:05:45 -1235.605004 0.266833 BFGS: 100 21:05:46 -1235.615988 0.265342 BFGS: 101 21:05:46 -1235.626883 0.263835 BFGS: 102 21:05:47 -1235.637688 0.262312 BFGS: 103 21:05:47 -1235.648404 0.260774 BFGS: 104 21:05:48 -1235.659028 0.259220 BFGS: 105 21:05:48 -1235.669560 0.257652 BFGS: 106 21:05:49 -1235.680000 0.256068 BFGS: 107 21:05:49 -1235.690347 0.254469 BFGS: 108 21:05:50 -1235.700600 0.252856 BFGS: 109 21:05:50 -1235.710758 0.251228 BFGS: 110 21:05:51 -1235.720821 0.249585 BFGS: 111 21:05:51 -1235.730788 0.247928 BFGS: 112 21:05:52 -1235.740659 0.246257 BFGS: 113 21:05:52 -1235.750433 0.244572 BFGS: 114 21:05:53 -1235.760109 0.242873 BFGS: 115 21:05:53 -1235.769687 0.241160 BFGS: 116 21:05:54 -1235.779166 0.239433 BFGS: 117 21:05:54 -1235.788545 0.237692 BFGS: 118 21:05:54 -1235.797824 0.235938 BFGS: 119 21:05:55 -1235.807003 0.234170 BFGS: 120 21:05:55 -1235.816080 0.232389 BFGS: 121 21:05:56 -1235.825056 0.230595 BFGS: 122 21:05:56 -1235.833929 0.228787 BFGS: 123 21:05:57 -1235.842700 0.226966 BFGS: 124 21:05:57 -1235.851367 0.225133 BFGS: 125 21:05:58 -1235.859931 0.223286 BFGS: 126 21:05:58 -1235.868390 0.221427 BFGS: 127 21:05:59 -1235.876745 0.219555 BFGS: 128 21:05:59 -1235.884995 0.217670 BFGS: 129 21:06:00 -1235.893138 0.215772 BFGS: 130 21:06:00 -1235.901176 0.213863 BFGS: 131 21:06:01 -1235.909107 0.211940 BFGS: 132 21:06:01 -1235.916932 0.210006 BFGS: 133 21:06:02 -1235.924649 0.208059 BFGS: 134 21:06:02 -1235.932258 0.206100 BFGS: 135 21:06:03 -1235.939759 0.204130 BFGS: 136 21:06:03 -1235.947152 0.202147 BFGS: 137 21:06:03 -1235.954436 0.200152 BFGS: 138 21:06:04 -1235.961611 0.198146 BFGS: 139 21:06:04 -1235.968676 0.196128 BFGS: 140 21:06:05 -1235.975632 0.194098 BFGS: 141 21:06:05 -1235.982478 0.192056 BFGS: 142 21:06:06 -1235.989213 0.190004 BFGS: 143 21:06:06 -1235.995837 0.187939 BFGS: 144 21:06:07 -1236.002351 0.185864 BFGS: 145 21:06:07 -1236.008753 0.183777 BFGS: 146 21:06:08 -1236.015045 0.181679 BFGS: 147 21:06:08 -1236.021224 0.179570 BFGS: 148 21:06:09 -1236.027292 0.177450 BFGS: 149 21:06:09 -1236.033248 0.175319 BFGS: 150 21:06:10 -1236.039093 0.173178 BFGS: 151 21:06:10 -1236.044825 0.171025 BFGS: 152 21:06:10 -1236.050444 0.168862 BFGS: 153 21:06:11 -1236.055952 0.166689 BFGS: 154 21:06:11 -1236.061347 0.164505 BFGS: 155 21:06:12 -1236.066630 0.162311 BFGS: 156 21:06:12 -1236.071801 0.160106 BFGS: 157 21:06:13 -1236.076859 0.157892 BFGS: 158 21:06:13 -1236.081805 0.155667 BFGS: 159 21:06:14 -1236.086639 0.153432 BFGS: 160 21:06:14 -1236.091361 0.151187 BFGS: 161 21:06:15 -1236.095972 0.148933 BFGS: 162 21:06:15 -1236.100470 0.146668 BFGS: 163 21:06:16 -1236.104858 0.144394 BFGS: 164 21:06:16 -1236.109134 0.142111 BFGS: 165 21:06:16 -1236.113299 0.139818 BFGS: 166 21:06:17 -1236.117355 0.137516 BFGS: 167 21:06:17 -1236.121300 0.135204 BFGS: 168 21:06:18 -1236.125136 0.132884 BFGS: 169 21:06:18 -1236.128864 0.130554 BFGS: 170 21:06:19 -1236.132483 0.128215 BFGS: 171 21:06:19 -1236.135995 0.125868 BFGS: 172 21:06:20 -1236.139399 0.123512 BFGS: 173 21:06:20 -1236.142699 0.121147 BFGS: 174 21:06:20 -1236.145893 0.118773 BFGS: 175 21:06:21 -1236.148983 0.118132 BFGS: 176 21:06:21 -1236.151971 0.119220 BFGS: 177 21:06:22 -1236.154857 0.120298 BFGS: 178 21:06:22 -1236.157643 0.121365 BFGS: 179 21:06:23 -1236.160330 0.122420 BFGS: 180 21:06:23 -1236.162921 0.123463 BFGS: 181 21:06:24 -1236.165416 0.124492 BFGS: 182 21:06:24 -1236.167818 0.125507 BFGS: 183 21:06:25 -1236.170129 0.126507 BFGS: 184 21:06:25 -1236.172352 0.127491 BFGS: 185 21:06:25 -1236.174489 0.128458 BFGS: 186 21:06:26 -1236.176543 0.129406 BFGS: 187 21:06:26 -1236.178518 0.130335 BFGS: 188 21:06:27 -1236.180416 0.131242 BFGS: 189 21:06:27 -1236.182242 0.132127 BFGS: 190 21:06:27 -1236.184001 0.132988 BFGS: 191 21:06:28 -1236.185696 0.133822 BFGS: 192 21:06:28 -1236.187333 0.134627 BFGS: 193 21:06:28 -1236.188919 0.135402 BFGS: 194 21:06:29 -1236.190459 0.136143 BFGS: 195 21:06:29 -1236.191960 0.136849 BFGS: 196 21:06:29 -1236.193431 0.137515 BFGS: 197 21:06:30 -1236.194878 0.138139 BFGS: 198 21:06:30 -1236.196312 0.138717 BFGS: 199 21:06:30 -1236.197741 0.139245 BFGS: 200 21:06:31 -1236.199177 0.139719 BFGS: 201 21:06:31 -1236.200628 0.140134 BFGS: 202 21:06:31 -1236.202108 0.140487 BFGS: 203 21:06:32 -1236.203626 0.140773 BFGS: 204 21:06:32 -1236.205194 0.140987 BFGS: 205 21:06:33 -1236.206825 0.141124 BFGS: 206 21:06:33 -1236.208530 0.141179 BFGS: 207 21:06:33 -1236.210320 0.141147 BFGS: 208 21:06:34 -1236.212205 0.141024 BFGS: 209 21:06:34 -1236.214198 0.140804 BFGS: 210 21:06:34 -1236.216308 0.140483 BFGS: 211 21:06:35 -1236.218545 0.140057 BFGS: 212 21:06:35 -1236.220919 0.139519 BFGS: 213 21:06:35 -1236.223438 0.138865 BFGS: 214 21:06:36 -1236.226112 0.138091 BFGS: 215 21:06:36 -1236.228948 0.137191 BFGS: 216 21:06:36 -1236.231955 0.136158 BFGS: 217 21:06:37 -1236.235141 0.134989 BFGS: 218 21:06:37 -1236.238512 0.133676 BFGS: 219 21:06:37 -1236.242077 0.132212 BFGS: 220 21:06:38 -1236.245843 0.130591 BFGS: 221 21:06:38 -1236.249817 0.128803 BFGS: 222 21:06:39 -1236.254007 0.126841 BFGS: 223 21:06:39 -1236.258418 0.124694 BFGS: 224 21:06:39 -1236.263060 0.122350 BFGS: 225 21:06:40 -1236.267940 0.119796 BFGS: 226 21:06:40 -1236.273064 0.117017 BFGS: 227 21:06:40 -1236.278441 0.113996 BFGS: 228 21:06:41 -1236.284080 0.110711 BFGS: 229 21:06:41 -1236.289988 0.107137 BFGS: 230 21:06:41 -1236.296176 0.103245 BFGS: 231 21:06:42 -1236.302652 0.098996 BFGS: 232 21:06:42 -1236.309428 0.094343 BFGS: 233 21:06:42 -1236.316516 0.089223 BFGS: 234 21:06:43 -1236.323929 0.083554 BFGS: 235 21:06:43 -1236.331679 0.077226 BFGS: 236 21:06:43 -1236.338867 0.070921 BFGS: 237 21:06:44 -1236.345525 0.064637 BFGS: 238 21:06:44 -1236.351679 0.058375 BFGS: 239 21:06:45 -1236.357353 0.052135 BFGS: 240 21:06:45 -1236.362564 0.047796 BFGS: 241 21:06:45 -1236.367329 0.045802 BFGS: 242 21:06:46 -1236.371660 0.043477 BFGS: 243 21:06:46 -1236.375569 0.040791 BFGS: 244 21:06:46 -1236.379061 0.037696 BFGS: 245 21:06:47 -1236.382143 0.034128 BFGS: 246 21:06:47 -1236.384815 0.029982 BFGS: 247 21:06:47 -1236.387078 0.025078 BFGS: 248 21:06:48 -1236.388515 0.021700 BFGS: 249 21:06:48 -1236.389471 0.018579 BFGS: 250 21:06:48 -1236.390187 0.015601 BFGS: 251 21:06:49 -1236.390769 0.012726 BFGS: 252 21:06:49 -1236.391260 0.009926 BFGS: 253 21:06:49 -1236.391673 0.007181 BFGS: 254 21:06:50 -1236.392005 0.005257 BFGS: 255 21:06:50 -1236.392241 0.003558 BFGS: 256 21:06:51 -1236.392340 0.001282 BFGS: 257 21:06:51 -1236.392354 0.000780 BFGS: 258 21:06:51 -1236.392362 0.001044 BFGS: 259 21:06:52 -1236.392363 0.001094 BFGS: 260 21:06:52 -1236.392367 0.000986 BFGS: 261 21:06:52 -1236.392369 0.000649 BFGS: 262 21:06:53 -1236.392370 0.000234 BFGS: 263 21:06:53 -1236.392370 0.000094 BFGS: 264 21:06:53 -1236.392370 0.000071 BFGS: 265 21:06:54 -1236.392370 0.000055 BFGS: 266 21:06:54 -1236.392370 0.000027 BFGS: 267 21:06:54 -1236.392370 0.000011 BFGS: 268 21:06:55 -1236.392370 0.000007 BFGS: 269 21:06:55 -1236.392370 0.000004 BFGS: 270 21:06:56 -1236.392370 0.000002 BFGS: 271 21:06:56 -1236.392370 0.000000 BFGS: 272 21:06:57 -1236.392370 0.000000 BFGS: 273 21:06:57 -1236.392370 0.000000 BFGS: 274 21:06:57 -1236.392370 0.000000 BFGS: 275 21:06:58 -1236.392370 0.000000 BFGS: 276 21:06:58 -1236.392370 0.000000 BFGS: 277 21:06:59 -1236.392370 0.000000 Minimization converged after 277 steps. Maximum force component: 6.540923099448055e-09 eV/Angstrom Maximum stress component: 1.8364547176378007e-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 = [[0.10552721 0.89447279 0.14316877] [0.10552721 0.21105442 0.14316877] [0.78894558 0.89447279 0.14316877] [0.89447279 0.10552721 0.85683123] [0.21105442 0.10552721 0.85683123] [0.89447279 0.78894558 0.85683123] [0.77219388 0.22780612 0.4765021 ] [0.77219388 0.54438775 0.4765021 ] [0.45561225 0.22780612 0.4765021 ] [0.56113946 0.43886054 0.19016457] [0.87772108 0.43886054 0.19016457] [0.56113946 0.12227892 0.19016457] [0.43886054 0.56113946 0.80983543] [0.43886054 0.87772108 0.80983543] [0.12227892 0.56113946 0.80983543] [0.22780612 0.77219388 0.5234979 ] [0.54438775 0.77219388 0.5234979 ] [0.22780612 0.45561225 0.5234979 ] [0.14110806 0.85889194 0.09257889] [0.14110806 0.28221612 0.09257889] [0.71778388 0.85889194 0.09257889] [0.85889194 0.14110806 0.90742111] [0.28221612 0.14110806 0.90742111] [0.85889194 0.71778388 0.90742111] [0.80777472 0.19222528 0.42591222] [0.80777472 0.61554945 0.42591222] [0.38445055 0.19222528 0.42591222] [0.52555861 0.47444139 0.24075445] [0.94888278 0.47444139 0.24075445] [0.52555861 0.05111722 0.24075445] [0.47444139 0.52555861 0.75924555] [0.47444139 0.94888278 0.75924555] [0.05111722 0.52555861 0.75924555] [0.19222528 0.80777472 0.57408778] [0.61554945 0.80777472 0.57408778] [0.19222528 0.38445055 0.57408778] [0.69107412 0.11590447 0.15519901] [0.88409553 0.57516965 0.15519901] [0.42483035 0.30892588 0.15519901] [0.11590447 0.69107412 0.84480099] [0.57516965 0.88409553 0.84480099] [0.30892588 0.42483035 0.84480099] [0.35774079 0.44923781 0.48853234] [0.55076219 0.90850298 0.48853234] [0.09149702 0.64225921 0.48853234] [0.78257114 0.02440745 0.17813432] [0.24183631 0.21742886 0.17813432] [0.97559255 0.75816369 0.17813432] [0.02440745 0.78257114 0.82186568] [0.21742886 0.24183631 0.82186568] [0.75816369 0.97559255 0.82186568] [0.44923781 0.35774079 0.51146766] [0.90850298 0.55076219 0.51146766] [0.64225921 0.09149702 0.51146766] [0.30892588 0.88409553 0.84480099] [0.11590447 0.42483035 0.84480099] [0.57516965 0.69107412 0.84480099] [0.88409553 0.30892588 0.15519901] [0.42483035 0.11590447 0.15519901] [0.69107412 0.57516965 0.15519901] [0.97559255 0.21742886 0.17813432] [0.78257114 0.75816369 0.17813432] [0.24183631 0.02440745 0.17813432] [0.55076219 0.64225921 0.48853234] [0.09149702 0.44923781 0.48853234] [0.35774079 0.90850298 0.48853234] [0.64225921 0.55076219 0.51146766] [0.44923781 0.09149702 0.51146766] [0.90850298 0.35774079 0.51146766] [0.21742886 0.97559255 0.82186568] [0.75816369 0.78257114 0.82186568] [0.02440745 0.24183631 0.82186568] [0.61118851 0.06214344 0.10147972] [0.93785656 0.54904507 0.10147972] [0.45095493 0.38881149 0.10147972] [0.06214344 0.61118851 0.89852028] [0.54904507 0.93785656 0.89852028] [0.38881149 0.45095493 0.89852028] [0.27785517 0.39547677 0.43481306] [0.60452323 0.8823784 0.43481306] [0.1176216 0.72214483 0.43481306] [0.72881011 0.94452184 0.23185361] [0.21571173 0.27118989 0.23185361] [0.05547816 0.78428827 0.23185361] [0.94452184 0.72881011 0.76814639] [0.27118989 0.21571173 0.76814639] [0.78428827 0.05547816 0.76814639] [0.39547677 0.27785517 0.56518694] [0.8823784 0.60452323 0.56518694] [0.72214483 0.1176216 0.56518694] [0.38881149 0.93785656 0.89852028] [0.06214344 0.45095493 0.89852028] [0.54904507 0.61118851 0.89852028] [0.93785656 0.38881149 0.10147972] [0.45095493 0.06214344 0.10147972] [0.61118851 0.54904507 0.10147972] [0.05547816 0.27118989 0.23185361] [0.72881011 0.78428827 0.23185361] [0.21571173 0.94452184 0.23185361] [0.60452323 0.72214483 0.43481306] [0.1176216 0.39547677 0.43481306] [0.27785517 0.8823784 0.43481306] [0.72214483 0.60452323 0.56518694] [0.39547677 0.1176216 0.56518694] [0.8823784 0.27785517 0.56518694] [0.27118989 0.05547816 0.76814639] [0.78428827 0.72881011 0.76814639] [0.94452184 0.21571173 0.76814639] [0.62910736 0.68268119 0.07098197] [0.31731881 0.94642617 0.07098197] [0.05357383 0.37089264 0.07098197] [0.68268119 0.62910736 0.92901803] [0.94642617 0.31731881 0.92901803] [0.37089264 0.05357383 0.92901803] [0.29577402 0.01601452 0.40431531] [0.98398548 0.2797595 0.40431531] [0.7202405 0.70422598 0.40431531] [0.34934786 0.96244069 0.26235136] [0.61309283 0.65065214 0.26235136] [0.03755931 0.38690717 0.26235136] [0.96244069 0.34934786 0.73764864] [0.65065214 0.61309283 0.73764864] [0.38690717 0.03755931 0.73764864] [0.01601452 0.29577402 0.59568469] [0.2797595 0.98398548 0.59568469] [0.70422598 0.7202405 0.59568469] [0.37089264 0.31731881 0.92901803] [0.68268119 0.05357383 0.92901803] [0.94642617 0.62910736 0.92901803] [0.31731881 0.37089264 0.07098197] [0.05357383 0.68268119 0.07098197] [0.62910736 0.94642617 0.07098197] [0.03755931 0.65065214 0.26235136] [0.34934786 0.38690717 0.26235136] [0.61309283 0.96244069 0.26235136] [0.98398548 0.70422598 0.40431531] [0.7202405 0.01601452 0.40431531] [0.29577402 0.2797595 0.40431531] [0.70422598 0.98398548 0.59568469] [0.01601452 0.7202405 0.59568469] [0.2797595 0.29577402 0.59568469] [0.65065214 0.03755931 0.73764864] [0.38690717 0.34934786 0.73764864] [0.96244069 0.61309283 0.73764864] [0.48715695 0.82369993 0.036818 ] [0.17630007 0.66345702 0.036818 ] [0.33654298 0.51284305 0.036818 ] [0.82369993 0.48715695 0.963182 ] [0.66345702 0.17630007 0.963182 ] [0.51284305 0.33654298 0.963182 ] [0.15382361 0.15703326 0.37015133] [0.84296674 0.99679035 0.37015133] [0.00320965 0.84617639 0.37015133] [0.4903666 0.82049028 0.29651533] [0.33012368 0.5096334 0.29651533] [0.17950972 0.66987632 0.29651533] [0.82049028 0.4903666 0.70348467] [0.5096334 0.33012368 0.70348467] [0.66987632 0.17950972 0.70348467] [0.15703326 0.15382361 0.62984867] [0.99679035 0.84296674 0.62984867] [0.84617639 0.00320965 0.62984867] [0.51284305 0.17630007 0.963182 ] [0.82369993 0.33654298 0.963182 ] [0.66345702 0.48715695 0.963182 ] [0.17630007 0.51284305 0.036818 ] [0.33654298 0.82369993 0.036818 ] [0.48715695 0.66345702 0.036818 ] [0.17950972 0.5096334 0.29651533] [0.4903666 0.66987632 0.29651533] [0.33012368 0.82049028 0.29651533] [0.84296674 0.84617639 0.37015133] [0.00320965 0.15703326 0.37015133] [0.15382361 0.99679035 0.37015133] [0.84617639 0.84296674 0.62984867] [0.15703326 0.00320965 0.62984867] [0.99679035 0.15382361 0.62984867] [0.5096334 0.17950972 0.70348467] [0.66987632 0.4903666 0.70348467] [0.82049028 0.33012368 0.70348467]] cellpar = Cell([[9.132790947474698, 1.0207551645821642e-17, 1.7617915890872015e-36], [-4.566395473737349, 7.90922896796561, 3.519320066040809e-36], [5.103701579567464e-36, 1.462328500841443e-35, 24.708320390289884]]) forces = [[-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 1.22733275e-26 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [ 1.12599536e-26 3.81542978e-11 4.87853533e-09] [-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [-1.49486585e-26 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-2.12227409e-27 3.81542978e-11 4.87853533e-09] [-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [-6.51369556e-28 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-2.57980471e-27 3.81542978e-11 4.87853533e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [ 6.55301392e-25 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 7.02597365e-25 -2.53935017e-09 6.54092310e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-4.95802212e-25 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [-4.19224280e-25 -2.53935017e-09 6.54092310e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [ 6.41978926e-26 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [-2.70993046e-25 -2.53935017e-09 6.54092310e-09] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10]] stress = [ 7.02389076e-11 7.02389076e-11 -1.83645472e-10 5.65433213e-45 1.95864424e-45 -2.09892177e-26] energy per atom = -6.868846501989812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0