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 10:40:43 -280.672220 36.956744 BFGS: 1 10:40:43 -209.640318 68.187961 BFGS: 2 10:40:43 -284.642782 24.552171 BFGS: 3 10:40:43 -239.970759 67.490078 BFGS: 4 10:40:43 -288.596161 10.062947 BFGS: 5 10:40:43 -288.972360 4.963409 BFGS: 6 10:40:43 -289.144435 2.379190 BFGS: 7 10:40:43 -289.137321 2.428326 BFGS: 8 10:40:43 -289.160000 0.092184 BFGS: 9 10:40:43 -289.160469 0.092264 BFGS: 10 10:40:43 -289.177207 0.219326 BFGS: 11 10:40:43 -289.193231 0.365863 BFGS: 12 10:40:43 -289.208171 0.611460 BFGS: 13 10:40:43 -289.221877 0.895561 BFGS: 14 10:40:43 -289.234617 1.162168 BFGS: 15 10:40:43 -289.247085 1.378202 BFGS: 16 10:40:43 -289.260078 1.522230 BFGS: 17 10:40:43 -289.274101 1.590053 BFGS: 18 10:40:44 -289.289235 1.590989 BFGS: 19 10:40:44 -289.305221 1.542695 BFGS: 20 10:40:44 -289.321620 1.467047 BFGS: 21 10:40:44 -289.338022 1.384009 BFGS: 22 10:40:44 -289.354188 1.305402 BFGS: 23 10:40:44 -289.370049 1.234766 BFGS: 24 10:40:44 -289.385612 1.171838 BFGS: 25 10:40:44 -289.400907 1.115645 BFGS: 26 10:40:44 -289.415963 1.065189 BFGS: 27 10:40:44 -289.430807 1.019591 BFGS: 28 10:40:44 -289.445461 0.978121 BFGS: 29 10:40:44 -289.459943 0.940180 BFGS: 30 10:40:44 -289.474268 0.905278 BFGS: 31 10:40:44 -289.488447 0.873010 BFGS: 32 10:40:45 -289.502490 0.843118 BFGS: 33 10:40:45 -289.516404 0.815509 BFGS: 34 10:40:45 -289.530195 0.789697 BFGS: 35 10:40:45 -289.543867 0.765463 BFGS: 36 10:40:45 -289.557425 0.742683 BFGS: 37 10:40:45 -289.570872 0.721101 BFGS: 38 10:40:45 -289.584208 0.700875 BFGS: 39 10:40:45 -289.597442 0.681100 BFGS: 40 10:40:45 -289.610556 0.664044 BFGS: 41 10:40:45 -289.623609 0.642147 BFGS: 42 10:40:45 -289.636412 0.640314 BFGS: 43 10:40:46 -289.649583 0.574407 BFGS: 44 10:40:46 -289.661550 0.660039 BFGS: 45 10:40:47 -289.674399 0.614532 BFGS: 46 10:40:47 -289.686761 0.620068 BFGS: 47 10:40:47 -289.699156 0.607933 BFGS: 48 10:40:47 -289.711407 0.601874 BFGS: 49 10:40:48 -289.723576 0.593074 BFGS: 50 10:40:48 -289.735637 0.585270 BFGS: 51 10:40:48 -289.747599 0.576768 BFGS: 52 10:40:48 -289.759456 0.568472 BFGS: 53 10:40:49 -289.771209 0.559909 BFGS: 54 10:40:49 -289.782856 0.551397 BFGS: 55 10:40:49 -289.794395 0.542752 BFGS: 56 10:40:49 -289.805825 0.534125 BFGS: 57 10:40:49 -289.817145 0.525421 BFGS: 58 10:40:49 -289.828352 0.516733 BFGS: 59 10:40:49 -289.839446 0.507996 BFGS: 60 10:40:50 -289.850425 0.499280 BFGS: 61 10:40:50 -289.861287 0.490528 BFGS: 62 10:40:50 -289.872031 0.481807 BFGS: 63 10:40:50 -289.882654 0.473054 BFGS: 64 10:40:50 -289.893156 0.464343 BFGS: 65 10:40:51 -289.903535 0.455593 BFGS: 66 10:40:51 -289.913789 0.446905 BFGS: 67 10:40:51 -289.923916 0.438153 BFGS: 68 10:40:51 -289.933914 0.429504 BFGS: 69 10:40:51 -289.943783 0.420733 BFGS: 70 10:40:51 -289.953518 0.412155 BFGS: 71 10:40:51 -289.963121 0.403309 BFGS: 72 10:40:51 -289.972587 0.394895 BFGS: 73 10:40:51 -289.981918 0.385810 BFGS: 74 10:40:51 -289.991104 0.377844 BFGS: 75 10:40:51 -290.000159 0.367996 BFGS: 76 10:40:51 -290.009054 0.361451 BFGS: 77 10:40:51 -290.017834 0.348986 BFGS: 78 10:40:51 -290.026414 0.347445 BFGS: 79 10:40:51 -290.034942 0.325462 BFGS: 80 10:40:51 -290.043145 0.341260 BFGS: 81 10:40:51 -290.051478 0.294208 BFGS: 82 10:40:51 -290.059296 0.329094 BFGS: 83 10:40:51 -290.067275 0.293886 BFGS: 84 10:40:51 -290.074889 0.302167 BFGS: 85 10:40:51 -290.082459 0.309188 BFGS: 86 10:40:51 -290.089808 0.316104 BFGS: 87 10:40:52 -290.097030 0.322267 BFGS: 88 10:40:52 -290.104070 0.328133 BFGS: 89 10:40:52 -290.110959 0.333479 BFGS: 90 10:40:52 -290.117674 0.338485 BFGS: 91 10:40:52 -290.124228 0.342998 BFGS: 92 10:40:52 -290.130610 0.347101 BFGS: 93 10:40:52 -290.136826 0.350732 BFGS: 94 10:40:52 -290.142870 0.353913 BFGS: 95 10:40:52 -290.148743 0.356599 BFGS: 96 10:40:52 -290.154444 0.358795 BFGS: 97 10:40:52 -290.159973 0.360460 BFGS: 98 10:40:52 -290.165327 0.361590 BFGS: 99 10:40:52 -290.170508 0.362145 BFGS: 100 10:40:52 -290.175515 0.362117 BFGS: 101 10:40:52 -290.180348 0.361465 BFGS: 102 10:40:52 -290.185006 0.360175 BFGS: 103 10:40:52 -290.189492 0.358204 BFGS: 104 10:40:52 -290.193805 0.355536 BFGS: 105 10:40:52 -290.197947 0.352124 BFGS: 106 10:40:52 -290.201920 0.347948 BFGS: 107 10:40:52 -290.205726 0.342956 BFGS: 108 10:40:52 -290.209367 0.337128 BFGS: 109 10:40:53 -290.212847 0.330404 BFGS: 110 10:40:53 -290.216170 0.322765 BFGS: 111 10:40:53 -290.219342 0.314137 BFGS: 112 10:40:53 -290.222367 0.304512 BFGS: 113 10:40:53 -290.225253 0.293794 BFGS: 114 10:40:53 -290.228009 0.281998 BFGS: 115 10:40:53 -290.230644 0.268992 BFGS: 116 10:40:53 -290.233168 0.254843 BFGS: 117 10:40:53 -290.235597 0.239344 BFGS: 118 10:40:53 -290.237941 0.222689 BFGS: 119 10:40:53 -290.240225 0.204505 BFGS: 120 10:40:53 -290.242459 0.185284 BFGS: 121 10:40:53 -290.244675 0.164246 BFGS: 122 10:40:53 -290.246883 0.142606 BFGS: 123 10:40:53 -290.249131 0.118540 BFGS: 124 10:40:53 -290.251408 0.098559 BFGS: 125 10:40:53 -290.253800 0.122014 BFGS: 126 10:40:53 -290.256241 0.109880 BFGS: 127 10:40:53 -290.258888 0.145302 BFGS: 128 10:40:53 -290.261583 0.135325 BFGS: 129 10:40:53 -290.264556 0.167971 BFGS: 130 10:40:53 -290.267650 0.195317 BFGS: 131 10:40:53 -290.271052 0.227320 BFGS: 132 10:40:53 -290.274674 0.256729 BFGS: 133 10:40:53 -290.278625 0.288300 BFGS: 134 10:40:53 -290.282868 0.318622 BFGS: 135 10:40:53 -290.287469 0.349866 BFGS: 136 10:40:54 -290.292417 0.380418 BFGS: 137 10:40:54 -290.297758 0.411348 BFGS: 138 10:40:54 -290.303499 0.441856 BFGS: 139 10:40:54 -290.309680 0.472540 BFGS: 140 10:40:54 -290.316320 0.502989 BFGS: 141 10:40:54 -290.323460 0.533600 BFGS: 142 10:40:54 -290.331136 0.564177 BFGS: 143 10:40:54 -290.339403 0.595056 BFGS: 144 10:40:54 -290.348322 0.626202 BFGS: 145 10:40:54 -290.357985 0.658014 BFGS: 146 10:40:54 -290.368516 0.690696 BFGS: 147 10:40:54 -290.380117 0.725014 BFGS: 148 10:40:54 -290.393136 0.762053 BFGS: 149 10:40:54 -290.408342 0.805288 BFGS: 150 10:40:54 -290.426414 0.864700 BFGS: 151 10:40:54 -290.436678 0.898121 BFGS: 152 10:40:54 -290.440847 0.787286 BFGS: 153 10:40:54 -290.443857 0.696763 BFGS: 154 10:40:54 -290.446707 0.581442 BFGS: 155 10:40:54 -290.449101 0.480460 BFGS: 156 10:40:54 -290.451194 0.378604 BFGS: 157 10:40:54 -290.452911 0.285094 BFGS: 158 10:40:54 -290.454280 0.196220 BFGS: 159 10:40:54 -290.455294 0.114236 BFGS: 160 10:40:55 -290.455963 0.065886 BFGS: 161 10:40:55 -290.456300 0.048290 BFGS: 162 10:40:55 -290.456357 0.057529 BFGS: 163 10:40:55 -290.456372 0.048852 BFGS: 164 10:40:55 -290.456504 0.045119 BFGS: 165 10:40:55 -290.456682 0.142660 BFGS: 166 10:40:55 -290.457190 0.332193 BFGS: 167 10:40:55 -290.458241 0.567542 BFGS: 168 10:40:55 -290.460331 0.801464 BFGS: 169 10:40:55 -290.463140 0.802474 BFGS: 170 10:40:55 -290.465281 0.519499 BFGS: 171 10:40:55 -290.466381 0.053877 BFGS: 172 10:40:55 -290.466459 0.104333 BFGS: 173 10:40:55 -290.466535 0.074682 BFGS: 174 10:40:55 -290.466573 0.054033 BFGS: 175 10:40:55 -290.466652 0.022253 BFGS: 176 10:40:55 -290.466754 0.039311 BFGS: 177 10:40:55 -290.466995 0.100833 BFGS: 178 10:40:55 -290.467533 0.173416 BFGS: 179 10:40:55 -290.468853 0.263598 BFGS: 180 10:40:55 -290.470450 0.348547 BFGS: 181 10:40:56 -290.472564 0.467843 BFGS: 182 10:40:56 -290.476415 0.620424 BFGS: 183 10:40:56 -290.480042 0.643057 BFGS: 184 10:40:56 -290.482995 0.533439 BFGS: 185 10:40:56 -290.485689 0.413992 BFGS: 186 10:40:56 -290.487762 0.312000 BFGS: 187 10:40:56 -290.489513 0.217741 BFGS: 188 10:40:56 -290.490616 0.258541 BFGS: 189 10:40:56 -290.491185 0.135559 BFGS: 190 10:40:56 -290.491454 0.174142 BFGS: 191 10:40:56 -290.492141 0.207212 BFGS: 192 10:40:56 -290.493671 0.270762 BFGS: 193 10:40:56 -290.495297 0.268131 BFGS: 194 10:40:56 -290.497450 0.194156 BFGS: 195 10:40:56 -290.499102 0.465455 BFGS: 196 10:40:56 -290.501677 0.167752 BFGS: 197 10:40:56 -290.499417 0.757220 BFGS: 198 10:40:56 -290.503101 0.040159 BFGS: 199 10:40:56 -290.503691 0.030578 BFGS: 200 10:40:56 -290.503518 0.501356 BFGS: 201 10:40:57 -290.504537 0.054322 BFGS: 202 10:40:57 -290.504896 0.081741 BFGS: 203 10:40:57 -290.503978 0.567159 BFGS: 204 10:40:57 -290.505488 0.047799 BFGS: 205 10:40:57 -290.505763 0.057756 BFGS: 206 10:40:57 -290.504909 0.506143 BFGS: 207 10:40:57 -290.506171 0.027429 BFGS: 208 10:40:57 -290.506364 0.039044 BFGS: 209 10:40:57 -290.505802 0.399375 BFGS: 210 10:40:57 -290.506614 0.026812 BFGS: 211 10:40:57 -290.506728 0.037947 BFGS: 212 10:40:57 -290.506678 0.219610 BFGS: 213 10:40:57 -290.506899 0.040447 BFGS: 214 10:40:57 -290.506950 0.044286 BFGS: 215 10:40:57 -290.507013 0.085763 BFGS: 216 10:40:57 -290.507056 0.036660 BFGS: 217 10:40:57 -290.507082 0.006373 BFGS: 218 10:40:58 -290.507089 0.007599 BFGS: 219 10:40:58 -290.507091 0.003553 BFGS: 220 10:40:58 -290.507096 0.005991 BFGS: 221 10:40:58 -290.507106 0.011184 BFGS: 222 10:40:58 -290.507132 0.016604 BFGS: 223 10:40:58 -290.507196 0.004610 BFGS: 224 10:40:58 -290.507300 0.094028 BFGS: 225 10:40:58 -290.507462 0.180723 BFGS: 226 10:40:58 -290.505855 0.468797 BFGS: 227 10:40:58 -290.507617 0.078187 BFGS: 228 10:40:58 -290.507664 0.065077 BFGS: 229 10:40:58 -290.506486 0.389127 BFGS: 230 10:40:58 -290.507759 0.046547 BFGS: 231 10:40:58 -290.507811 0.031364 BFGS: 232 10:40:58 -290.507851 0.052911 BFGS: 233 10:40:58 -290.507883 0.003862 BFGS: 234 10:40:58 -290.507891 0.003133 BFGS: 235 10:40:58 -290.507924 0.008369 BFGS: 236 10:40:59 -290.507944 0.010357 BFGS: 237 10:40:59 -290.507981 0.017219 BFGS: 238 10:40:59 -290.507995 0.004472 BFGS: 239 10:40:59 -290.508002 0.009134 BFGS: 240 10:40:59 -290.508002 0.002361 BFGS: 241 10:40:59 -290.508003 0.002531 BFGS: 242 10:40:59 -290.508013 0.003744 BFGS: 243 10:40:59 -290.508019 0.004456 BFGS: 244 10:40:59 -290.508034 0.017466 BFGS: 245 10:40:59 -290.508053 0.024322 BFGS: 246 10:40:59 -290.508082 0.036640 BFGS: 247 10:40:59 -290.508122 0.034917 BFGS: 248 10:41:00 -290.508198 0.080989 BFGS: 249 10:41:00 -290.508295 0.003127 BFGS: 250 10:41:00 -290.507767 0.299228 BFGS: 251 10:41:00 -290.508512 0.020801 BFGS: 252 10:41:00 -290.508588 0.050072 BFGS: 253 10:41:00 -290.508627 0.049233 BFGS: 254 10:41:00 -290.508643 0.029472 BFGS: 255 10:41:00 -290.508669 0.023213 BFGS: 256 10:41:00 -290.508733 0.037992 BFGS: 257 10:41:00 -290.508813 0.071579 BFGS: 258 10:41:00 -290.508877 0.040191 BFGS: 259 10:41:00 -290.508868 0.085461 BFGS: 260 10:41:00 -290.508918 0.002229 BFGS: 261 10:41:00 -290.508931 0.008498 BFGS: 262 10:41:00 -290.508802 0.157198 BFGS: 263 10:41:00 -290.508951 0.006119 BFGS: 264 10:41:01 -290.508963 0.008327 BFGS: 265 10:41:01 -290.508774 0.178489 BFGS: 266 10:41:01 -290.508978 0.002196 BFGS: 267 10:41:01 -290.508988 0.002384 BFGS: 268 10:41:01 -290.508781 0.181665 BFGS: 269 10:41:01 -290.508999 0.002722 BFGS: 270 10:41:01 -290.509007 0.001788 BFGS: 271 10:41:01 -290.508843 0.161809 BFGS: 272 10:41:01 -290.509017 0.003461 BFGS: 273 10:41:01 -290.509024 0.001554 BFGS: 274 10:41:01 -290.508864 0.156626 BFGS: 275 10:41:01 -290.509031 0.001562 BFGS: 276 10:41:01 -290.509037 0.001989 BFGS: 277 10:41:01 -290.508889 0.149118 BFGS: 278 10:41:01 -290.509043 0.001955 BFGS: 279 10:41:01 -290.509047 0.003026 BFGS: 280 10:41:01 -290.508959 0.118130 BFGS: 281 10:41:02 -290.509054 0.003409 BFGS: 282 10:41:02 -290.509058 0.005718 BFGS: 283 10:41:02 -290.509031 0.073813 BFGS: 284 10:41:02 -290.509064 0.007993 BFGS: 285 10:41:02 -290.509067 0.010895 BFGS: 286 10:41:02 -290.509066 0.040106 BFGS: 287 10:41:02 -290.509075 0.015091 BFGS: 288 10:41:02 -290.509078 0.011549 BFGS: 289 10:41:02 -290.509089 0.011603 BFGS: 290 10:41:02 -290.509096 0.004823 BFGS: 291 10:41:02 -290.509101 0.002290 BFGS: 292 10:41:02 -290.509104 0.017394 BFGS: 293 10:41:02 -290.509039 0.080741 BFGS: 294 10:41:02 -290.509105 0.012485 BFGS: 295 10:41:02 -290.509106 0.011147 BFGS: 296 10:41:02 -290.509061 0.065169 BFGS: 297 10:41:02 -290.509107 0.010546 BFGS: 298 10:41:02 -290.509107 0.009502 BFGS: 299 10:41:02 -290.509090 0.038958 BFGS: 300 10:41:02 -290.509108 0.008421 BFGS: 301 10:41:03 -290.509109 0.006800 BFGS: 302 10:41:03 -290.509106 0.014892 BFGS: 303 10:41:03 -290.509110 0.003813 BFGS: 304 10:41:03 -290.509111 0.002967 BFGS: 305 10:41:03 -290.509112 0.007147 BFGS: 306 10:41:03 -290.509115 0.001292 BFGS: 307 10:41:03 -290.509124 0.018064 BFGS: 308 10:41:03 -290.509132 0.011932 BFGS: 309 10:41:03 -290.509131 0.022229 BFGS: 310 10:41:03 -290.509149 0.028369 BFGS: 311 10:41:03 -290.509155 0.025582 BFGS: 312 10:41:03 -290.509160 0.004007 BFGS: 313 10:41:03 -290.509167 0.023965 BFGS: 314 10:41:03 -290.509173 0.028151 BFGS: 315 10:41:03 -290.509205 0.037533 BFGS: 316 10:41:03 -290.509241 0.038104 BFGS: 317 10:41:04 -290.509170 0.137885 BFGS: 318 10:41:04 -290.509320 0.051103 BFGS: 319 10:41:04 -290.509403 0.024378 BFGS: 320 10:41:04 -290.509056 0.240787 BFGS: 321 10:41:04 -290.496702 1.270978 BFGS: 322 10:41:04 -289.937215 9.007772 BFGS: 323 10:41:04 -290.475469 2.107889 BFGS: 324 10:41:04 -290.484001 1.819424 BFGS: 325 10:41:04 -290.495298 1.353739 BFGS: 326 10:41:04 -290.506536 0.611152 BFGS: 327 10:41:04 -290.509437 0.004360 BFGS: 328 10:41:04 -290.509456 0.002079 BFGS: 329 10:41:04 -290.509465 0.002767 BFGS: 330 10:41:04 -290.509468 0.002295 BFGS: 331 10:41:04 -290.509468 0.000603 BFGS: 332 10:41:04 -290.509468 0.000494 BFGS: 333 10:41:04 -290.509468 0.001139 BFGS: 334 10:41:05 -290.509468 0.001721 BFGS: 335 10:41:05 -290.509469 0.001469 BFGS: 336 10:41:05 -290.509469 0.000604 BFGS: 337 10:41:05 -290.509469 0.000472 BFGS: 338 10:41:05 -290.509469 0.000472 BFGS: 339 10:41:05 -290.509469 0.000477 BFGS: 340 10:41:05 -290.509469 0.000478 BFGS: 341 10:41:05 -290.509469 0.000486 BFGS: 342 10:41:05 -290.509469 0.000495 BFGS: 343 10:41:05 -290.509469 0.000521 BFGS: 344 10:41:05 -290.509469 0.000682 BFGS: 345 10:41:06 -290.509469 0.001064 BFGS: 346 10:41:06 -290.509469 0.001676 BFGS: 347 10:41:06 -290.509469 0.002673 BFGS: 348 10:41:06 -290.509469 0.004270 BFGS: 349 10:41:06 -290.509471 0.006789 BFGS: 350 10:41:06 -290.509478 0.010542 BFGS: 351 10:41:06 -290.509493 0.017400 BFGS: 352 10:41:06 -290.509521 0.031884 BFGS: 353 10:41:06 -290.509570 0.028396 BFGS: 354 10:41:06 -290.509612 0.008661 BFGS: 355 10:41:06 -290.509602 0.066658 BFGS: 356 10:41:06 -290.509626 0.004383 BFGS: 357 10:41:06 -290.509631 0.005153 BFGS: 358 10:41:07 -290.509633 0.050935 BFGS: 359 10:41:07 -290.509642 0.003052 BFGS: 360 10:41:07 -290.509647 0.005188 BFGS: 361 10:41:07 -290.509652 0.027378 BFGS: 362 10:41:07 -290.509654 0.004399 BFGS: 363 10:41:07 -290.509656 0.004035 BFGS: 364 10:41:07 -290.509660 0.006921 BFGS: 365 10:41:07 -290.509661 0.001583 BFGS: 366 10:41:07 -290.509662 0.000315 BFGS: 367 10:41:07 -290.509662 0.000085 BFGS: 368 10:41:07 -290.509662 0.000005 BFGS: 369 10:41:07 -290.509662 0.000000 BFGS: 370 10:41:07 -290.509662 0.000000 BFGS: 371 10:41:07 -290.509662 0.000000 BFGS: 372 10:41:07 -290.509662 0.000000 Minimization converged after 372 steps. Maximum force component: 8.280678706159119e-09 eV/Angstrom Maximum stress component: 7.284074657520992e-11 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 4.15603859e-02] [6.65229692e-17 1.56235878e-16 5.41560386e-01] [6.66666667e-01 3.33333333e-01 3.74893719e-01] [6.66666667e-01 3.33333333e-01 8.74893719e-01] [3.33333333e-01 6.66666667e-01 7.08227053e-01] [3.33333333e-01 6.66666667e-01 2.08227053e-01] [7.72129868e-01 3.62316560e-02 2.83603634e-01] [9.63768344e-01 7.35898212e-01 2.83603634e-01] [2.64101788e-01 2.27870132e-01 2.83603634e-01] [9.63768344e-01 2.27870132e-01 7.83603634e-01] [2.64101788e-01 3.62316560e-02 7.83603634e-01] [7.72129868e-01 7.35898212e-01 7.83603634e-01] [4.38796535e-01 3.69564989e-01 6.16936967e-01] [6.30435011e-01 6.92315454e-02 6.16936967e-01] [9.30768455e-01 5.61203465e-01 6.16936967e-01] [6.30435011e-01 5.61203465e-01 1.16936967e-01] [9.30768455e-01 3.69564989e-01 1.16936967e-01] [4.38796535e-01 6.92315454e-02 1.16936967e-01] [1.05463201e-01 7.02898323e-01 9.50270300e-01] [2.97101677e-01 4.02564879e-01 9.50270300e-01] [5.97435121e-01 8.94536799e-01 9.50270300e-01] [2.97101677e-01 8.94536799e-01 4.50270300e-01] [5.97435121e-01 7.02898323e-01 4.50270300e-01] [1.05463201e-01 4.02564879e-01 4.50270300e-01] [4.85679373e-17 9.71358746e-17 9.47096735e-01] [6.23279867e-17 1.47845913e-16 4.47096735e-01] [6.66666667e-01 3.33333333e-01 2.80430068e-01] [6.66666667e-01 3.33333333e-01 7.80430068e-01] [3.33333333e-01 6.66666667e-01 6.13763401e-01] [3.33333333e-01 6.66666667e-01 1.13763401e-01] [4.00411118e-01 2.88147890e-01 5.38110668e-01] [7.11852110e-01 1.12263228e-01 5.38110668e-01] [8.87736772e-01 5.99588882e-01 5.38110668e-01] [7.11852110e-01 5.99588882e-01 3.81106679e-02] [8.87736772e-01 2.88147890e-01 3.81106679e-02] [4.00411118e-01 1.12263228e-01 3.81106679e-02] [6.70777848e-02 6.21481223e-01 8.71444001e-01] [3.78518777e-01 4.45596562e-01 8.71444001e-01] [5.54403438e-01 9.32922215e-01 8.71444001e-01] [3.78518777e-01 9.32922215e-01 3.71444001e-01] [5.54403438e-01 6.21481223e-01 3.71444001e-01] [6.70777848e-02 4.45596562e-01 3.71444001e-01] [7.33744452e-01 9.54814556e-01 2.04777335e-01] [4.51854436e-02 7.78929895e-01 2.04777335e-01] [2.21070105e-01 2.66255548e-01 2.04777335e-01] [4.51854436e-02 2.66255548e-01 7.04777335e-01] [2.21070105e-01 9.54814556e-01 7.04777335e-01] [7.33744452e-01 7.78929895e-01 7.04777335e-01]] cellpar = Cell([[8.774542428191594, -1.5018634504826623e-16, 1.0878875745630023e-16], [-4.387271214095797, 7.598976649398322, 1.3711274649107717e-16], [1.4848432573763372e-16, -4.688677007267285e-16, 11.890574684090017]]) forces = [[ 1.03405467e-25 -3.26522720e-25 8.28067871e-09] [ 1.03405515e-25 -3.26522720e-25 8.28067871e-09] [ 1.03405497e-25 -3.26522720e-25 8.28067871e-09] [ 1.03405527e-25 -3.26522720e-25 8.28067871e-09] [ 1.03405479e-25 -3.26522720e-25 8.28067871e-09] [ 1.03405515e-25 -3.26522720e-25 8.28067871e-09] [-4.07861523e-11 1.54314880e-10 2.42352986e-10] [-1.13247530e-10 -1.12479284e-10 2.42352986e-10] [ 1.54033682e-10 -4.18355958e-11 2.42352986e-10] [-1.54033682e-10 -4.18355958e-11 2.42352986e-10] [ 4.07861523e-11 1.54314880e-10 2.42352986e-10] [ 1.13247530e-10 -1.12479284e-10 2.42352986e-10] [-4.07861523e-11 1.54314880e-10 2.42352986e-10] [-1.13247530e-10 -1.12479284e-10 2.42352986e-10] [ 1.54033682e-10 -4.18355958e-11 2.42352986e-10] [-1.54033682e-10 -4.18355958e-11 2.42352986e-10] [ 4.07861523e-11 1.54314880e-10 2.42352986e-10] [ 1.13247530e-10 -1.12479284e-10 2.42352986e-10] [-4.07861523e-11 1.54314880e-10 2.42352986e-10] [-1.13247530e-10 -1.12479284e-10 2.42352986e-10] [ 1.54033682e-10 -4.18355958e-11 2.42352986e-10] [-1.54033682e-10 -4.18355958e-11 2.42352986e-10] [ 4.07861523e-11 1.54314880e-10 2.42352986e-10] [ 1.13247530e-10 -1.12479284e-10 2.42352986e-10] [-1.01057522e-25 3.19108483e-25 -8.09265223e-09] [-1.01057522e-25 3.19108483e-25 -8.09265223e-09] [-1.01057552e-25 3.19108483e-25 -8.09265223e-09] [-1.01057528e-25 3.19108493e-25 -8.09265223e-09] [-1.01057546e-25 3.19108483e-25 -8.09265223e-09] [-1.01057522e-25 3.19108483e-25 -8.09265223e-09] [-1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [ 1.82858468e-10 1.04294176e-10 -3.05028067e-10] [-1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [-1.82858468e-10 1.04294176e-10 -3.05028067e-10] [-1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [ 1.82858468e-10 1.04294176e-10 -3.05028067e-10] [-1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [-1.82858468e-10 1.04294176e-10 -3.05028067e-10] [-1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [ 1.82858468e-10 1.04294176e-10 -3.05028067e-10] [-1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.81750640e-10 1.06212991e-10 -3.05028067e-10] [ 1.10782791e-12 -2.10507167e-10 -3.05028067e-10] [-1.82858468e-10 1.04294176e-10 -3.05028067e-10]] stress = [ 2.06178791e-12 2.06178791e-12 -7.28407466e-11 1.74457860e-26 6.25668558e-27 4.82689318e-28] energy per atom = -5.944625817984441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0