element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 12:17:16 -280.672220 36.956744 BFGS: 1 12:17:16 -209.640318 68.187961 BFGS: 2 12:17:16 -284.642782 24.552171 BFGS: 3 12:17:16 -239.970759 67.490078 BFGS: 4 12:17:16 -288.596161 10.062947 BFGS: 5 12:17:16 -288.972360 4.963409 BFGS: 6 12:17:16 -289.144435 2.379190 BFGS: 7 12:17:16 -289.137321 2.428326 BFGS: 8 12:17:16 -289.160000 0.092184 BFGS: 9 12:17:16 -289.160469 0.092264 BFGS: 10 12:17:16 -289.177207 0.219326 BFGS: 11 12:17:16 -289.193231 0.365863 BFGS: 12 12:17:17 -289.208171 0.611460 BFGS: 13 12:17:17 -289.221877 0.895561 BFGS: 14 12:17:17 -289.234617 1.162168 BFGS: 15 12:17:17 -289.247085 1.378202 BFGS: 16 12:17:17 -289.260078 1.522230 BFGS: 17 12:17:17 -289.274101 1.590053 BFGS: 18 12:17:17 -289.289235 1.590989 BFGS: 19 12:17:17 -289.305221 1.542695 BFGS: 20 12:17:17 -289.321620 1.467047 BFGS: 21 12:17:17 -289.338022 1.384009 BFGS: 22 12:17:17 -289.354188 1.305402 BFGS: 23 12:17:17 -289.370049 1.234766 BFGS: 24 12:17:17 -289.385612 1.171838 BFGS: 25 12:17:17 -289.400907 1.115645 BFGS: 26 12:17:17 -289.415963 1.065189 BFGS: 27 12:17:17 -289.430807 1.019591 BFGS: 28 12:17:17 -289.445461 0.978121 BFGS: 29 12:17:17 -289.459943 0.940180 BFGS: 30 12:17:17 -289.474268 0.905278 BFGS: 31 12:17:17 -289.488447 0.873010 BFGS: 32 12:17:17 -289.502490 0.843118 BFGS: 33 12:17:17 -289.516404 0.815509 BFGS: 34 12:17:17 -289.530195 0.789697 BFGS: 35 12:17:17 -289.543867 0.765463 BFGS: 36 12:17:17 -289.557425 0.742683 BFGS: 37 12:17:17 -289.570872 0.721101 BFGS: 38 12:17:17 -289.584208 0.700875 BFGS: 39 12:17:17 -289.597442 0.681100 BFGS: 40 12:17:17 -289.610556 0.664044 BFGS: 41 12:17:18 -289.623609 0.642147 BFGS: 42 12:17:18 -289.636412 0.640314 BFGS: 43 12:17:18 -289.649583 0.574407 BFGS: 44 12:17:18 -289.661550 0.660039 BFGS: 45 12:17:18 -289.674399 0.614532 BFGS: 46 12:17:18 -289.686761 0.620068 BFGS: 47 12:17:18 -289.699156 0.607933 BFGS: 48 12:17:18 -289.711407 0.601874 BFGS: 49 12:17:18 -289.723576 0.593074 BFGS: 50 12:17:18 -289.735637 0.585270 BFGS: 51 12:17:18 -289.747599 0.576768 BFGS: 52 12:17:18 -289.759456 0.568472 BFGS: 53 12:17:18 -289.771209 0.559909 BFGS: 54 12:17:18 -289.782856 0.551397 BFGS: 55 12:17:18 -289.794395 0.542752 BFGS: 56 12:17:18 -289.805825 0.534125 BFGS: 57 12:17:18 -289.817145 0.525421 BFGS: 58 12:17:18 -289.828352 0.516733 BFGS: 59 12:17:18 -289.839446 0.507996 BFGS: 60 12:17:18 -289.850425 0.499280 BFGS: 61 12:17:18 -289.861287 0.490528 BFGS: 62 12:17:18 -289.872031 0.481807 BFGS: 63 12:17:18 -289.882654 0.473054 BFGS: 64 12:17:18 -289.893156 0.464343 BFGS: 65 12:17:19 -289.903535 0.455593 BFGS: 66 12:17:19 -289.913789 0.446905 BFGS: 67 12:17:19 -289.923916 0.438153 BFGS: 68 12:17:19 -289.933914 0.429504 BFGS: 69 12:17:19 -289.943783 0.420733 BFGS: 70 12:17:19 -289.953518 0.412155 BFGS: 71 12:17:19 -289.963121 0.403309 BFGS: 72 12:17:19 -289.972587 0.394895 BFGS: 73 12:17:19 -289.981918 0.385810 BFGS: 74 12:17:19 -289.991104 0.377844 BFGS: 75 12:17:19 -290.000159 0.367996 BFGS: 76 12:17:19 -290.009054 0.361451 BFGS: 77 12:17:19 -290.017834 0.348986 BFGS: 78 12:17:19 -290.026414 0.347445 BFGS: 79 12:17:19 -290.034942 0.325462 BFGS: 80 12:17:19 -290.043145 0.341260 BFGS: 81 12:17:19 -290.051478 0.294208 BFGS: 82 12:17:19 -290.059296 0.329094 BFGS: 83 12:17:19 -290.067275 0.293886 BFGS: 84 12:17:19 -290.074889 0.302167 BFGS: 85 12:17:19 -290.082459 0.309188 BFGS: 86 12:17:19 -290.089808 0.316104 BFGS: 87 12:17:20 -290.097030 0.322267 BFGS: 88 12:17:20 -290.104070 0.328133 BFGS: 89 12:17:20 -290.110959 0.333479 BFGS: 90 12:17:20 -290.117674 0.338485 BFGS: 91 12:17:20 -290.124228 0.342998 BFGS: 92 12:17:20 -290.130610 0.347101 BFGS: 93 12:17:20 -290.136826 0.350732 BFGS: 94 12:17:20 -290.142870 0.353913 BFGS: 95 12:17:21 -290.148743 0.356599 BFGS: 96 12:17:21 -290.154444 0.358795 BFGS: 97 12:17:21 -290.159973 0.360460 BFGS: 98 12:17:22 -290.165327 0.361590 BFGS: 99 12:17:22 -290.170508 0.362145 BFGS: 100 12:17:22 -290.175515 0.362117 BFGS: 101 12:17:23 -290.180348 0.361465 BFGS: 102 12:17:23 -290.185006 0.360175 BFGS: 103 12:17:23 -290.189492 0.358204 BFGS: 104 12:17:23 -290.193805 0.355536 BFGS: 105 12:17:24 -290.197947 0.352123 BFGS: 106 12:17:24 -290.201920 0.347948 BFGS: 107 12:17:24 -290.205726 0.342956 BFGS: 108 12:17:25 -290.209367 0.337128 BFGS: 109 12:17:25 -290.212847 0.330404 BFGS: 110 12:17:25 -290.216170 0.322765 BFGS: 111 12:17:25 -290.219342 0.314137 BFGS: 112 12:17:25 -290.222367 0.304512 BFGS: 113 12:17:25 -290.225253 0.293794 BFGS: 114 12:17:25 -290.228009 0.281998 BFGS: 115 12:17:26 -290.230644 0.268992 BFGS: 116 12:17:26 -290.233168 0.254843 BFGS: 117 12:17:26 -290.235597 0.239344 BFGS: 118 12:17:26 -290.237941 0.222689 BFGS: 119 12:17:26 -290.240225 0.204505 BFGS: 120 12:17:26 -290.242459 0.185284 BFGS: 121 12:17:26 -290.244675 0.164246 BFGS: 122 12:17:26 -290.246883 0.142606 BFGS: 123 12:17:26 -290.249131 0.118540 BFGS: 124 12:17:26 -290.251408 0.098559 BFGS: 125 12:17:26 -290.253800 0.122014 BFGS: 126 12:17:26 -290.256241 0.109880 BFGS: 127 12:17:27 -290.258888 0.145302 BFGS: 128 12:17:27 -290.261583 0.135325 BFGS: 129 12:17:27 -290.264556 0.167971 BFGS: 130 12:17:27 -290.267650 0.195317 BFGS: 131 12:17:27 -290.271052 0.227320 BFGS: 132 12:17:27 -290.274674 0.256729 BFGS: 133 12:17:27 -290.278625 0.288300 BFGS: 134 12:17:27 -290.282868 0.318622 BFGS: 135 12:17:27 -290.287469 0.349866 BFGS: 136 12:17:27 -290.292417 0.380418 BFGS: 137 12:17:27 -290.297758 0.411348 BFGS: 138 12:17:27 -290.303499 0.441856 BFGS: 139 12:17:27 -290.309680 0.472540 BFGS: 140 12:17:27 -290.316320 0.502989 BFGS: 141 12:17:28 -290.323460 0.533600 BFGS: 142 12:17:28 -290.331136 0.564177 BFGS: 143 12:17:28 -290.339403 0.595056 BFGS: 144 12:17:28 -290.348322 0.626202 BFGS: 145 12:17:28 -290.357985 0.658014 BFGS: 146 12:17:28 -290.368516 0.690696 BFGS: 147 12:17:28 -290.380117 0.725014 BFGS: 148 12:17:28 -290.393136 0.762053 BFGS: 149 12:17:28 -290.408342 0.805288 BFGS: 150 12:17:28 -290.426414 0.864700 BFGS: 151 12:17:29 -290.436678 0.898121 BFGS: 152 12:17:29 -290.440847 0.787286 BFGS: 153 12:17:29 -290.443857 0.696763 BFGS: 154 12:17:29 -290.446707 0.581442 BFGS: 155 12:17:29 -290.449101 0.480460 BFGS: 156 12:17:29 -290.451194 0.378604 BFGS: 157 12:17:29 -290.452911 0.285094 BFGS: 158 12:17:29 -290.454280 0.196220 BFGS: 159 12:17:29 -290.455294 0.114236 BFGS: 160 12:17:29 -290.455963 0.065886 BFGS: 161 12:17:29 -290.456300 0.048290 BFGS: 162 12:17:29 -290.456357 0.057529 BFGS: 163 12:17:29 -290.456372 0.048852 BFGS: 164 12:17:30 -290.456504 0.045119 BFGS: 165 12:17:30 -290.456682 0.142660 BFGS: 166 12:17:30 -290.457190 0.332193 BFGS: 167 12:17:30 -290.458241 0.567542 BFGS: 168 12:17:30 -290.460331 0.801464 BFGS: 169 12:17:30 -290.463140 0.802474 BFGS: 170 12:17:30 -290.465281 0.519499 BFGS: 171 12:17:30 -290.466381 0.053877 BFGS: 172 12:17:30 -290.466459 0.104333 BFGS: 173 12:17:31 -290.466535 0.074682 BFGS: 174 12:17:31 -290.466573 0.054033 BFGS: 175 12:17:31 -290.466652 0.022253 BFGS: 176 12:17:31 -290.466754 0.039311 BFGS: 177 12:17:31 -290.466995 0.100833 BFGS: 178 12:17:31 -290.467533 0.173416 BFGS: 179 12:17:31 -290.468853 0.263598 BFGS: 180 12:17:31 -290.470450 0.348547 BFGS: 181 12:17:31 -290.472564 0.467843 BFGS: 182 12:17:31 -290.476415 0.620424 BFGS: 183 12:17:31 -290.480042 0.643057 BFGS: 184 12:17:31 -290.482995 0.533439 BFGS: 185 12:17:32 -290.485689 0.413992 BFGS: 186 12:17:32 -290.487762 0.312000 BFGS: 187 12:17:32 -290.489513 0.217741 BFGS: 188 12:17:32 -290.490616 0.258541 BFGS: 189 12:17:32 -290.491185 0.135559 BFGS: 190 12:17:33 -290.491454 0.174142 BFGS: 191 12:17:33 -290.492141 0.207212 BFGS: 192 12:17:33 -290.493671 0.270762 BFGS: 193 12:17:33 -290.495297 0.268132 BFGS: 194 12:17:33 -290.497450 0.194157 BFGS: 195 12:17:33 -290.499102 0.465456 BFGS: 196 12:17:33 -290.501677 0.167751 BFGS: 197 12:17:34 -290.499418 0.757216 BFGS: 198 12:17:34 -290.503101 0.040159 BFGS: 199 12:17:34 -290.503691 0.030579 BFGS: 200 12:17:34 -290.503518 0.501358 BFGS: 201 12:17:34 -290.504537 0.054322 BFGS: 202 12:17:34 -290.504896 0.081741 BFGS: 203 12:17:34 -290.503978 0.567160 BFGS: 204 12:17:34 -290.505488 0.047799 BFGS: 205 12:17:35 -290.505763 0.057756 BFGS: 206 12:17:35 -290.504909 0.506143 BFGS: 207 12:17:35 -290.506171 0.027429 BFGS: 208 12:17:36 -290.506364 0.039044 BFGS: 209 12:17:36 -290.505802 0.399375 BFGS: 210 12:17:36 -290.506614 0.026812 BFGS: 211 12:17:37 -290.506728 0.037947 BFGS: 212 12:17:37 -290.506678 0.219610 BFGS: 213 12:17:37 -290.506899 0.040447 BFGS: 214 12:17:37 -290.506950 0.044286 BFGS: 215 12:17:37 -290.507013 0.085763 BFGS: 216 12:17:38 -290.507056 0.036660 BFGS: 217 12:17:38 -290.507082 0.006373 BFGS: 218 12:17:38 -290.507089 0.007599 BFGS: 219 12:17:38 -290.507091 0.003553 BFGS: 220 12:17:38 -290.507096 0.005991 BFGS: 221 12:17:38 -290.507106 0.011184 BFGS: 222 12:17:38 -290.507132 0.016604 BFGS: 223 12:17:39 -290.507196 0.004610 BFGS: 224 12:17:39 -290.507300 0.094029 BFGS: 225 12:17:39 -290.507462 0.180724 BFGS: 226 12:17:40 -290.505855 0.468766 BFGS: 227 12:17:40 -290.507617 0.078188 BFGS: 228 12:17:40 -290.507664 0.065077 BFGS: 229 12:17:41 -290.506486 0.389169 BFGS: 230 12:17:41 -290.507759 0.046548 BFGS: 231 12:17:41 -290.507811 0.031367 BFGS: 232 12:17:42 -290.507851 0.052917 BFGS: 233 12:17:42 -290.507883 0.003862 BFGS: 234 12:17:42 -290.507891 0.003133 BFGS: 235 12:17:42 -290.507924 0.008363 BFGS: 236 12:17:43 -290.507944 0.010354 BFGS: 237 12:17:43 -290.507981 0.017207 BFGS: 238 12:17:43 -290.507995 0.004477 BFGS: 239 12:17:43 -290.508002 0.009125 BFGS: 240 12:17:44 -290.508002 0.002361 BFGS: 241 12:17:44 -290.508003 0.002531 BFGS: 242 12:17:44 -290.508013 0.003735 BFGS: 243 12:17:44 -290.508019 0.004316 BFGS: 244 12:17:45 -290.508034 0.017375 BFGS: 245 12:17:45 -290.508052 0.024280 BFGS: 246 12:17:45 -290.508081 0.036464 BFGS: 247 12:17:45 -290.508122 0.035342 BFGS: 248 12:17:45 -290.508197 0.080511 BFGS: 249 12:17:46 -290.508293 0.003128 BFGS: 250 12:17:46 -290.507787 0.294201 BFGS: 251 12:17:46 -290.508513 0.018148 BFGS: 252 12:17:46 -290.508589 0.049846 BFGS: 253 12:17:47 -290.508627 0.049873 BFGS: 254 12:17:47 -290.508643 0.029116 BFGS: 255 12:17:47 -290.508668 0.023557 BFGS: 256 12:17:47 -290.508732 0.041454 BFGS: 257 12:17:47 -290.508814 0.064974 BFGS: 258 12:17:47 -290.508875 0.041332 BFGS: 259 12:17:48 -290.508839 0.105550 BFGS: 260 12:17:48 -290.508913 0.006382 BFGS: 261 12:17:48 -290.508928 0.005513 BFGS: 262 12:17:48 -290.508733 0.182767 BFGS: 263 12:17:49 -290.508944 0.004899 BFGS: 264 12:17:49 -290.508955 0.007247 BFGS: 265 12:17:49 -290.508684 0.208227 BFGS: 266 12:17:49 -290.508969 0.002214 BFGS: 267 12:17:49 -290.508979 0.002253 BFGS: 268 12:17:49 -290.508779 0.181010 BFGS: 269 12:17:49 -290.508991 0.002519 BFGS: 270 12:17:50 -290.509000 0.001683 BFGS: 271 12:17:50 -290.508816 0.171087 BFGS: 272 12:17:50 -290.509010 0.002135 BFGS: 273 12:17:51 -290.509017 0.001816 BFGS: 274 12:17:51 -290.508842 0.164367 BFGS: 275 12:17:51 -290.509025 0.001741 BFGS: 276 12:17:52 -290.509030 0.002698 BFGS: 277 12:17:52 -290.508873 0.154964 BFGS: 278 12:17:52 -290.509037 0.002590 BFGS: 279 12:17:53 -290.509042 0.004491 BFGS: 280 12:17:53 -290.508963 0.114933 BFGS: 281 12:17:53 -290.509050 0.005105 BFGS: 282 12:17:54 -290.509054 0.007754 BFGS: 283 12:17:54 -290.509034 0.069733 BFGS: 284 12:17:55 -290.509062 0.010736 BFGS: 285 12:17:55 -290.509065 0.013484 BFGS: 286 12:17:55 -290.509065 0.039506 BFGS: 287 12:17:56 -290.509074 0.017225 BFGS: 288 12:17:56 -290.509079 0.009214 BFGS: 289 12:17:56 -290.509091 0.003316 BFGS: 290 12:17:57 -290.509092 0.024354 BFGS: 291 12:17:57 -290.509101 0.003369 BFGS: 292 12:17:57 -290.509105 0.002263 BFGS: 293 12:17:58 -290.509103 0.015918 BFGS: 294 12:17:58 -290.509108 0.008106 BFGS: 295 12:17:58 -290.509109 0.007176 BFGS: 296 12:17:58 -290.509107 0.005792 BFGS: 297 12:17:59 -290.509110 0.008441 BFGS: 298 12:17:59 -290.509110 0.008401 BFGS: 299 12:17:59 -290.509110 0.003146 BFGS: 300 12:17:59 -290.509111 0.008498 BFGS: 301 12:18:00 -290.509112 0.014366 BFGS: 302 12:18:00 -290.509114 0.012269 BFGS: 303 12:18:01 -290.509118 0.004877 BFGS: 304 12:18:01 -290.509128 0.030745 BFGS: 305 12:18:01 -290.509121 0.017566 BFGS: 306 12:18:02 -290.509134 0.027462 BFGS: 307 12:18:02 -290.509137 0.026328 BFGS: 308 12:18:02 -290.509153 0.001923 BFGS: 309 12:18:03 -290.509168 0.015978 BFGS: 310 12:18:03 -290.509230 0.052793 BFGS: 311 12:18:03 -290.509302 0.056895 BFGS: 312 12:18:03 -290.509402 0.079340 BFGS: 313 12:18:04 -290.509450 0.017049 BFGS: 314 12:18:04 -290.509498 0.031584 BFGS: 315 12:18:05 -290.509515 0.033773 BFGS: 316 12:18:05 -290.509525 0.019937 BFGS: 317 12:18:05 -290.509537 0.020763 BFGS: 318 12:18:06 -290.509544 0.010862 BFGS: 319 12:18:06 -290.509553 0.009620 BFGS: 320 12:18:06 -290.509568 0.006014 BFGS: 321 12:18:06 -290.509591 0.023330 BFGS: 322 12:18:07 -290.509615 0.018390 BFGS: 323 12:18:07 -290.509616 0.056525 BFGS: 324 12:18:07 -290.509642 0.008701 BFGS: 325 12:18:08 -290.509645 0.003730 BFGS: 326 12:18:08 -290.509648 0.010473 BFGS: 327 12:18:08 -290.509650 0.011775 BFGS: 328 12:18:09 -290.509656 0.008678 BFGS: 329 12:18:09 -290.509660 0.002501 BFGS: 330 12:18:09 -290.509662 0.003108 BFGS: 331 12:18:09 -290.509662 0.001257 BFGS: 332 12:18:10 -290.509662 0.000209 BFGS: 333 12:18:10 -290.509662 0.000083 BFGS: 334 12:18:10 -290.509662 0.000009 BFGS: 335 12:18:11 -290.509662 0.000002 BFGS: 336 12:18:11 -290.509662 0.000001 BFGS: 337 12:18:11 -290.509662 0.000000 BFGS: 338 12:18:12 -290.509662 0.000000 Minimization converged after 338 steps. Maximum force component: 8.820698244971277e-09 eV/Angstrom Maximum stress component: 2.0938659287957249e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.05288145e-18 4.10576290e-18 4.15603819e-02] [6.65229692e-17 1.56235878e-16 5.41560382e-01] [6.66666667e-01 3.33333333e-01 3.74893715e-01] [6.66666667e-01 3.33333333e-01 8.74893715e-01] [3.33333333e-01 6.66666667e-01 7.08227049e-01] [3.33333333e-01 6.66666667e-01 2.08227049e-01] [7.72129868e-01 3.62316557e-02 2.83603630e-01] [9.63768344e-01 7.35898212e-01 2.83603630e-01] [2.64101788e-01 2.27870132e-01 2.83603630e-01] [9.63768344e-01 2.27870132e-01 7.83603630e-01] [2.64101788e-01 3.62316557e-02 7.83603630e-01] [7.72129868e-01 7.35898212e-01 7.83603630e-01] [4.38796534e-01 3.69564989e-01 6.16936963e-01] [6.30435011e-01 6.92315453e-02 6.16936963e-01] [9.30768455e-01 5.61203466e-01 6.16936963e-01] [6.30435011e-01 5.61203466e-01 1.16936963e-01] [9.30768455e-01 3.69564989e-01 1.16936963e-01] [4.38796534e-01 6.92315453e-02 1.16936963e-01] [1.05463201e-01 7.02898322e-01 9.50270296e-01] [2.97101678e-01 4.02564879e-01 9.50270296e-01] [5.97435121e-01 8.94536799e-01 9.50270296e-01] [2.97101678e-01 8.94536799e-01 4.50270296e-01] [5.97435121e-01 7.02898322e-01 4.50270296e-01] [1.05463201e-01 4.02564879e-01 4.50270296e-01] [4.85679373e-17 9.71358746e-17 9.47096731e-01] [6.23279867e-17 1.47845913e-16 4.47096731e-01] [6.66666667e-01 3.33333333e-01 2.80430064e-01] [6.66666667e-01 3.33333333e-01 7.80430064e-01] [3.33333333e-01 6.66666667e-01 6.13763397e-01] [3.33333333e-01 6.66666667e-01 1.13763397e-01] [4.00411118e-01 2.88147890e-01 5.38110664e-01] [7.11852110e-01 1.12263228e-01 5.38110664e-01] [8.87736772e-01 5.99588882e-01 5.38110664e-01] [7.11852110e-01 5.99588882e-01 3.81106637e-02] [8.87736772e-01 2.88147890e-01 3.81106637e-02] [4.00411118e-01 1.12263228e-01 3.81106637e-02] [6.70777847e-02 6.21481223e-01 8.71443997e-01] [3.78518777e-01 4.45596562e-01 8.71443997e-01] [5.54403438e-01 9.32922215e-01 8.71443997e-01] [3.78518777e-01 9.32922215e-01 3.71443997e-01] [5.54403438e-01 6.21481223e-01 3.71443997e-01] [6.70777847e-02 4.45596562e-01 3.71443997e-01] [7.33744451e-01 9.54814556e-01 2.04777330e-01] [4.51854436e-02 7.78929895e-01 2.04777330e-01] [2.21070105e-01 2.66255549e-01 2.04777330e-01] [4.51854436e-02 2.66255549e-01 7.04777330e-01] [2.21070105e-01 9.54814556e-01 7.04777330e-01] [7.33744451e-01 7.78929895e-01 7.04777330e-01]] cellpar = Cell([[8.774542430733861, -1.4120789453537719e-16, 1.0876641742735029e-16], [-4.3872712153669315, 7.598976651599953, 1.3706912170568164e-16], [1.4845210345090082e-16, -4.689574151107029e-16, 11.890574670861001]]) forces = [[-7.73385974e-26 2.44311198e-25 -6.19459401e-09] [-7.73386815e-26 2.44311219e-25 -6.19459401e-09] [-7.73385854e-26 2.44311177e-25 -6.19459401e-09] [-7.73385974e-26 2.44311177e-25 -6.19459401e-09] [-7.73385614e-26 2.44311177e-25 -6.19459401e-09] [-7.73386214e-26 2.44311177e-25 -6.19459401e-09] [ 2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [ 4.74485334e-09 3.00006215e-09 -8.70039029e-09] [-4.97055671e-09 2.60913246e-09 -8.70039029e-09] [ 4.97055671e-09 2.60913246e-09 -8.70039029e-09] [-2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [-4.74485334e-09 3.00006215e-09 -8.70039029e-09] [ 2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [ 4.74485334e-09 3.00006215e-09 -8.70039029e-09] [-4.97055671e-09 2.60913246e-09 -8.70039029e-09] [ 4.97055671e-09 2.60913246e-09 -8.70039029e-09] [-2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [-4.74485334e-09 3.00006215e-09 -8.70039029e-09] [ 2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [ 4.74485334e-09 3.00006215e-09 -8.70039029e-09] [-4.97055671e-09 2.60913246e-09 -8.70039029e-09] [ 4.97055671e-09 2.60913246e-09 -8.70039029e-09] [-2.25703361e-10 -5.60919461e-09 -8.70039029e-09] [-4.74485334e-09 3.00006215e-09 -8.70039029e-09] [ 7.28324652e-26 -2.30076394e-25 5.83366517e-09] [ 7.28324652e-26 -2.30076394e-25 5.83366517e-09] [ 7.28324412e-26 -2.30076394e-25 5.83366517e-09] [ 7.28324592e-26 -2.30076394e-25 5.83366517e-09] [ 7.28324532e-26 -2.30076394e-25 5.83366517e-09] [ 7.28324652e-26 -2.30076394e-25 5.83366517e-09] [-2.50785578e-10 5.73419252e-09 8.82069824e-09] [-4.84056360e-09 -3.08428294e-09 8.82069824e-09] [ 5.09134918e-09 -2.64990958e-09 8.82069824e-09] [-5.09134918e-09 -2.64990958e-09 8.82069824e-09] [ 2.50785578e-10 5.73419252e-09 8.82069824e-09] [ 4.84056360e-09 -3.08428294e-09 8.82069824e-09] [-2.50785578e-10 5.73419252e-09 8.82069824e-09] [-4.84056360e-09 -3.08428294e-09 8.82069824e-09] [ 5.09134918e-09 -2.64990958e-09 8.82069824e-09] [-5.09134918e-09 -2.64990958e-09 8.82069824e-09] [ 2.50785578e-10 5.73419252e-09 8.82069824e-09] [ 4.84056360e-09 -3.08428294e-09 8.82069824e-09] [-2.50785578e-10 5.73419252e-09 8.82069824e-09] [-4.84056360e-09 -3.08428294e-09 8.82069824e-09] [ 5.09134918e-09 -2.64990958e-09 8.82069824e-09] [-5.09134918e-09 -2.64990958e-09 8.82069824e-09] [ 2.50785578e-10 5.73419252e-09 8.82069824e-09] [ 4.84056360e-09 -3.08428294e-09 8.82069824e-09]] stress = [ 3.36001362e-11 3.36001362e-11 2.09386593e-10 -4.85909504e-26 -1.84789853e-26 2.21767589e-28] energy per atom = -5.944625817984881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0