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 16:02:11 -280.672220 36.9567 BFGS: 1 16:02:11 -209.640318 68.1880 BFGS: 2 16:02:11 -284.642782 24.5522 BFGS: 3 16:02:11 -239.970759 67.4901 BFGS: 4 16:02:11 -288.596161 10.0629 BFGS: 5 16:02:11 -288.972360 4.9634 BFGS: 6 16:02:11 -289.144435 2.3792 BFGS: 7 16:02:11 -289.137321 2.4283 BFGS: 8 16:02:11 -289.160000 0.0922 BFGS: 9 16:02:11 -289.160469 0.0923 BFGS: 10 16:02:12 -289.177207 0.2193 BFGS: 11 16:02:12 -289.193231 0.3659 BFGS: 12 16:02:12 -289.208171 0.6115 BFGS: 13 16:02:12 -289.221877 0.8956 BFGS: 14 16:02:12 -289.234617 1.1622 BFGS: 15 16:02:12 -289.247085 1.3782 BFGS: 16 16:02:12 -289.260078 1.5222 BFGS: 17 16:02:12 -289.274101 1.5901 BFGS: 18 16:02:12 -289.289235 1.5910 BFGS: 19 16:02:12 -289.305221 1.5427 BFGS: 20 16:02:12 -289.321620 1.4670 BFGS: 21 16:02:12 -289.338022 1.3840 BFGS: 22 16:02:12 -289.354188 1.3054 BFGS: 23 16:02:12 -289.370049 1.2348 BFGS: 24 16:02:13 -289.385612 1.1718 BFGS: 25 16:02:13 -289.400907 1.1156 BFGS: 26 16:02:13 -289.415963 1.0652 BFGS: 27 16:02:13 -289.430807 1.0196 BFGS: 28 16:02:13 -289.445461 0.9781 BFGS: 29 16:02:13 -289.459943 0.9402 BFGS: 30 16:02:13 -289.474268 0.9053 BFGS: 31 16:02:13 -289.488447 0.8730 BFGS: 32 16:02:14 -289.502490 0.8431 BFGS: 33 16:02:14 -289.516404 0.8155 BFGS: 34 16:02:14 -289.530195 0.7897 BFGS: 35 16:02:15 -289.543867 0.7655 BFGS: 36 16:02:15 -289.557425 0.7427 BFGS: 37 16:02:15 -289.570872 0.7211 BFGS: 38 16:02:15 -289.584208 0.7009 BFGS: 39 16:02:15 -289.597442 0.6811 BFGS: 40 16:02:16 -289.610556 0.6640 BFGS: 41 16:02:16 -289.623609 0.6421 BFGS: 42 16:02:16 -289.636412 0.6403 BFGS: 43 16:02:16 -289.649583 0.5744 BFGS: 44 16:02:16 -289.661550 0.6600 BFGS: 45 16:02:16 -289.674399 0.6145 BFGS: 46 16:02:16 -289.686761 0.6201 BFGS: 47 16:02:17 -289.699156 0.6079 BFGS: 48 16:02:17 -289.711407 0.6019 BFGS: 49 16:02:18 -289.723576 0.5931 BFGS: 50 16:02:18 -289.735637 0.5853 BFGS: 51 16:02:18 -289.747599 0.5768 BFGS: 52 16:02:18 -289.759456 0.5685 BFGS: 53 16:02:19 -289.771209 0.5599 BFGS: 54 16:02:19 -289.782856 0.5514 BFGS: 55 16:02:19 -289.794395 0.5428 BFGS: 56 16:02:20 -289.805825 0.5341 BFGS: 57 16:02:20 -289.817145 0.5254 BFGS: 58 16:02:20 -289.828352 0.5167 BFGS: 59 16:02:21 -289.839446 0.5080 BFGS: 60 16:02:21 -289.850425 0.4993 BFGS: 61 16:02:21 -289.861287 0.4905 BFGS: 62 16:02:21 -289.872031 0.4818 BFGS: 63 16:02:22 -289.882654 0.4731 BFGS: 64 16:02:22 -289.893156 0.4643 BFGS: 65 16:02:22 -289.903535 0.4556 BFGS: 66 16:02:22 -289.913789 0.4469 BFGS: 67 16:02:22 -289.923916 0.4382 BFGS: 68 16:02:22 -289.933914 0.4295 BFGS: 69 16:02:23 -289.943783 0.4207 BFGS: 70 16:02:23 -289.953518 0.4122 BFGS: 71 16:02:23 -289.963121 0.4033 BFGS: 72 16:02:23 -289.972587 0.3949 BFGS: 73 16:02:23 -289.981918 0.3858 BFGS: 74 16:02:23 -289.991104 0.3778 BFGS: 75 16:02:24 -290.000159 0.3680 BFGS: 76 16:02:24 -290.009054 0.3615 BFGS: 77 16:02:24 -290.017834 0.3490 BFGS: 78 16:02:24 -290.026414 0.3474 BFGS: 79 16:02:25 -290.034942 0.3255 BFGS: 80 16:02:25 -290.043145 0.3413 BFGS: 81 16:02:25 -290.051478 0.2942 BFGS: 82 16:02:25 -290.059296 0.3291 BFGS: 83 16:02:25 -290.067275 0.2939 BFGS: 84 16:02:25 -290.074889 0.3022 BFGS: 85 16:02:25 -290.082459 0.3092 BFGS: 86 16:02:25 -290.089808 0.3161 BFGS: 87 16:02:26 -290.097030 0.3223 BFGS: 88 16:02:26 -290.104070 0.3281 BFGS: 89 16:02:26 -290.110959 0.3335 BFGS: 90 16:02:26 -290.117674 0.3385 BFGS: 91 16:02:26 -290.124228 0.3430 BFGS: 92 16:02:27 -290.130610 0.3471 BFGS: 93 16:02:27 -290.136826 0.3507 BFGS: 94 16:02:27 -290.142870 0.3539 BFGS: 95 16:02:27 -290.148743 0.3566 BFGS: 96 16:02:28 -290.154444 0.3588 BFGS: 97 16:02:28 -290.159973 0.3605 BFGS: 98 16:02:28 -290.165327 0.3616 BFGS: 99 16:02:29 -290.170508 0.3621 BFGS: 100 16:02:29 -290.175515 0.3621 BFGS: 101 16:02:29 -290.180348 0.3615 BFGS: 102 16:02:29 -290.185006 0.3602 BFGS: 103 16:02:30 -290.189492 0.3582 BFGS: 104 16:02:30 -290.193805 0.3555 BFGS: 105 16:02:30 -290.197947 0.3521 BFGS: 106 16:02:31 -290.201920 0.3479 BFGS: 107 16:02:31 -290.205726 0.3430 BFGS: 108 16:02:31 -290.209367 0.3371 BFGS: 109 16:02:32 -290.212847 0.3304 BFGS: 110 16:02:32 -290.216170 0.3228 BFGS: 111 16:02:32 -290.219342 0.3141 BFGS: 112 16:02:32 -290.222367 0.3045 BFGS: 113 16:02:33 -290.225253 0.2938 BFGS: 114 16:02:33 -290.228009 0.2820 BFGS: 115 16:02:33 -290.230644 0.2690 BFGS: 116 16:02:34 -290.233168 0.2548 BFGS: 117 16:02:34 -290.235597 0.2393 BFGS: 118 16:02:34 -290.237941 0.2227 BFGS: 119 16:02:34 -290.240225 0.2045 BFGS: 120 16:02:35 -290.242459 0.1853 BFGS: 121 16:02:35 -290.244675 0.1642 BFGS: 122 16:02:35 -290.246883 0.1426 BFGS: 123 16:02:35 -290.249131 0.1185 BFGS: 124 16:02:36 -290.251408 0.0986 BFGS: 125 16:02:36 -290.253800 0.1220 BFGS: 126 16:02:36 -290.256241 0.1099 BFGS: 127 16:02:37 -290.258888 0.1453 BFGS: 128 16:02:37 -290.261583 0.1353 BFGS: 129 16:02:37 -290.264556 0.1680 BFGS: 130 16:02:37 -290.267650 0.1953 BFGS: 131 16:02:38 -290.271052 0.2273 BFGS: 132 16:02:38 -290.274674 0.2567 BFGS: 133 16:02:38 -290.278625 0.2883 BFGS: 134 16:02:39 -290.282868 0.3186 BFGS: 135 16:02:39 -290.287469 0.3499 BFGS: 136 16:02:39 -290.292417 0.3804 BFGS: 137 16:02:39 -290.297758 0.4113 BFGS: 138 16:02:40 -290.303499 0.4419 BFGS: 139 16:02:40 -290.309680 0.4725 BFGS: 140 16:02:40 -290.316320 0.5030 BFGS: 141 16:02:41 -290.323460 0.5336 BFGS: 142 16:02:41 -290.331136 0.5642 BFGS: 143 16:02:41 -290.339403 0.5951 BFGS: 144 16:02:42 -290.348322 0.6262 BFGS: 145 16:02:42 -290.357985 0.6580 BFGS: 146 16:02:42 -290.368516 0.6907 BFGS: 147 16:02:43 -290.380117 0.7250 BFGS: 148 16:02:43 -290.393136 0.7621 BFGS: 149 16:02:43 -290.408342 0.8053 BFGS: 150 16:02:43 -290.426414 0.8647 BFGS: 151 16:02:44 -290.436678 0.8981 BFGS: 152 16:02:44 -290.440847 0.7873 BFGS: 153 16:02:44 -290.443857 0.6968 BFGS: 154 16:02:44 -290.446707 0.5814 BFGS: 155 16:02:44 -290.449101 0.4805 BFGS: 156 16:02:44 -290.451194 0.3786 BFGS: 157 16:02:44 -290.452911 0.2851 BFGS: 158 16:02:44 -290.454280 0.1962 BFGS: 159 16:02:45 -290.455294 0.1142 BFGS: 160 16:02:45 -290.455963 0.0659 BFGS: 161 16:02:45 -290.456300 0.0483 BFGS: 162 16:02:45 -290.456357 0.0575 BFGS: 163 16:02:45 -290.456372 0.0489 BFGS: 164 16:02:45 -290.456504 0.0451 BFGS: 165 16:02:45 -290.456682 0.1427 BFGS: 166 16:02:45 -290.457190 0.3322 BFGS: 167 16:02:45 -290.458241 0.5675 BFGS: 168 16:02:46 -290.460331 0.8015 BFGS: 169 16:02:46 -290.463140 0.8025 BFGS: 170 16:02:46 -290.465281 0.5195 BFGS: 171 16:02:46 -290.466381 0.0539 BFGS: 172 16:02:46 -290.466459 0.1043 BFGS: 173 16:02:46 -290.466535 0.0747 BFGS: 174 16:02:46 -290.466573 0.0540 BFGS: 175 16:02:46 -290.466652 0.0223 BFGS: 176 16:02:46 -290.466754 0.0393 BFGS: 177 16:02:46 -290.466995 0.1008 BFGS: 178 16:02:46 -290.467533 0.1734 BFGS: 179 16:02:46 -290.468853 0.2636 BFGS: 180 16:02:46 -290.470450 0.3485 BFGS: 181 16:02:46 -290.472564 0.4678 BFGS: 182 16:02:47 -290.476415 0.6204 BFGS: 183 16:02:47 -290.480042 0.6431 BFGS: 184 16:02:47 -290.482995 0.5334 BFGS: 185 16:02:47 -290.485689 0.4140 BFGS: 186 16:02:47 -290.487762 0.3120 BFGS: 187 16:02:47 -290.489513 0.2177 BFGS: 188 16:02:47 -290.490616 0.2585 BFGS: 189 16:02:47 -290.491185 0.1356 BFGS: 190 16:02:47 -290.491454 0.1741 BFGS: 191 16:02:47 -290.492141 0.2072 BFGS: 192 16:02:47 -290.493671 0.2708 BFGS: 193 16:02:47 -290.495297 0.2681 BFGS: 194 16:02:47 -290.497450 0.1942 BFGS: 195 16:02:47 -290.499102 0.4655 BFGS: 196 16:02:47 -290.501677 0.1678 BFGS: 197 16:02:47 -290.499417 0.7572 BFGS: 198 16:02:47 -290.503101 0.0402 BFGS: 199 16:02:48 -290.503691 0.0306 BFGS: 200 16:02:48 -290.503518 0.5014 BFGS: 201 16:02:48 -290.504537 0.0543 BFGS: 202 16:02:48 -290.504896 0.0817 BFGS: 203 16:02:48 -290.503978 0.5672 BFGS: 204 16:02:48 -290.505488 0.0478 BFGS: 205 16:02:48 -290.505763 0.0578 BFGS: 206 16:02:49 -290.504909 0.5061 BFGS: 207 16:02:49 -290.506171 0.0274 BFGS: 208 16:02:49 -290.506364 0.0390 BFGS: 209 16:02:49 -290.505802 0.3994 BFGS: 210 16:02:49 -290.506614 0.0268 BFGS: 211 16:02:49 -290.506728 0.0379 BFGS: 212 16:02:50 -290.506678 0.2196 BFGS: 213 16:02:50 -290.506899 0.0404 BFGS: 214 16:02:50 -290.506950 0.0443 BFGS: 215 16:02:50 -290.507013 0.0858 BFGS: 216 16:02:51 -290.507056 0.0367 BFGS: 217 16:02:51 -290.507082 0.0064 BFGS: 218 16:02:51 -290.507089 0.0076 BFGS: 219 16:02:51 -290.507091 0.0036 BFGS: 220 16:02:51 -290.507096 0.0060 BFGS: 221 16:02:52 -290.507106 0.0112 BFGS: 222 16:02:52 -290.507132 0.0166 BFGS: 223 16:02:52 -290.507196 0.0046 BFGS: 224 16:02:52 -290.507300 0.0940 BFGS: 225 16:02:52 -290.507462 0.1807 BFGS: 226 16:02:52 -290.505855 0.4688 BFGS: 227 16:02:53 -290.507617 0.0782 BFGS: 228 16:02:53 -290.507664 0.0651 BFGS: 229 16:02:53 -290.506486 0.3891 BFGS: 230 16:02:53 -290.507759 0.0465 BFGS: 231 16:02:53 -290.507811 0.0314 BFGS: 232 16:02:53 -290.507851 0.0529 BFGS: 233 16:02:53 -290.507883 0.0039 BFGS: 234 16:02:54 -290.507891 0.0031 BFGS: 235 16:02:54 -290.507924 0.0084 BFGS: 236 16:02:54 -290.507944 0.0104 BFGS: 237 16:02:54 -290.507981 0.0172 BFGS: 238 16:02:54 -290.507995 0.0045 BFGS: 239 16:02:54 -290.508002 0.0091 BFGS: 240 16:02:54 -290.508002 0.0024 BFGS: 241 16:02:54 -290.508003 0.0025 BFGS: 242 16:02:54 -290.508013 0.0037 BFGS: 243 16:02:54 -290.508019 0.0045 BFGS: 244 16:02:55 -290.508034 0.0175 BFGS: 245 16:02:55 -290.508053 0.0243 BFGS: 246 16:02:55 -290.508082 0.0366 BFGS: 247 16:02:55 -290.508122 0.0349 BFGS: 248 16:02:55 -290.508198 0.0810 BFGS: 249 16:02:55 -290.508295 0.0031 BFGS: 250 16:02:55 -290.507767 0.2992 BFGS: 251 16:02:55 -290.508512 0.0208 BFGS: 252 16:02:55 -290.508588 0.0501 BFGS: 253 16:02:56 -290.508627 0.0492 BFGS: 254 16:02:56 -290.508643 0.0295 BFGS: 255 16:02:56 -290.508669 0.0232 BFGS: 256 16:02:56 -290.508733 0.0380 BFGS: 257 16:02:56 -290.508813 0.0716 BFGS: 258 16:02:56 -290.508877 0.0402 BFGS: 259 16:02:56 -290.508868 0.0855 BFGS: 260 16:02:56 -290.508918 0.0022 BFGS: 261 16:02:56 -290.508931 0.0085 BFGS: 262 16:02:57 -290.508802 0.1572 BFGS: 263 16:02:57 -290.508951 0.0061 BFGS: 264 16:02:57 -290.508963 0.0083 BFGS: 265 16:02:57 -290.508774 0.1785 BFGS: 266 16:02:57 -290.508978 0.0022 BFGS: 267 16:02:57 -290.508988 0.0024 BFGS: 268 16:02:57 -290.508781 0.1817 BFGS: 269 16:02:57 -290.508999 0.0027 BFGS: 270 16:02:58 -290.509007 0.0018 BFGS: 271 16:02:58 -290.508843 0.1618 BFGS: 272 16:02:58 -290.509017 0.0035 BFGS: 273 16:02:58 -290.509024 0.0016 BFGS: 274 16:02:58 -290.508864 0.1566 BFGS: 275 16:02:58 -290.509031 0.0016 BFGS: 276 16:02:58 -290.509037 0.0020 BFGS: 277 16:02:58 -290.508889 0.1491 BFGS: 278 16:02:59 -290.509043 0.0020 BFGS: 279 16:02:59 -290.509047 0.0030 BFGS: 280 16:02:59 -290.508959 0.1181 BFGS: 281 16:02:59 -290.509054 0.0034 BFGS: 282 16:02:59 -290.509058 0.0057 BFGS: 283 16:02:59 -290.509031 0.0738 BFGS: 284 16:02:59 -290.509064 0.0080 BFGS: 285 16:02:59 -290.509067 0.0109 BFGS: 286 16:02:59 -290.509066 0.0401 BFGS: 287 16:03:00 -290.509075 0.0151 BFGS: 288 16:03:00 -290.509078 0.0115 BFGS: 289 16:03:00 -290.509089 0.0116 BFGS: 290 16:03:00 -290.509096 0.0048 BFGS: 291 16:03:00 -290.509101 0.0023 BFGS: 292 16:03:00 -290.509104 0.0174 BFGS: 293 16:03:01 -290.509039 0.0807 BFGS: 294 16:03:01 -290.509105 0.0125 BFGS: 295 16:03:01 -290.509106 0.0111 BFGS: 296 16:03:01 -290.509061 0.0652 BFGS: 297 16:03:01 -290.509107 0.0105 BFGS: 298 16:03:01 -290.509107 0.0095 BFGS: 299 16:03:01 -290.509090 0.0390 BFGS: 300 16:03:01 -290.509108 0.0084 BFGS: 301 16:03:02 -290.509109 0.0068 BFGS: 302 16:03:02 -290.509106 0.0149 BFGS: 303 16:03:02 -290.509110 0.0038 BFGS: 304 16:03:02 -290.509111 0.0030 BFGS: 305 16:03:02 -290.509112 0.0071 BFGS: 306 16:03:02 -290.509115 0.0013 BFGS: 307 16:03:02 -290.509124 0.0181 BFGS: 308 16:03:03 -290.509132 0.0119 BFGS: 309 16:03:03 -290.509131 0.0222 BFGS: 310 16:03:03 -290.509149 0.0284 BFGS: 311 16:03:03 -290.509155 0.0256 BFGS: 312 16:03:03 -290.509160 0.0040 BFGS: 313 16:03:03 -290.509167 0.0240 BFGS: 314 16:03:03 -290.509173 0.0282 BFGS: 315 16:03:03 -290.509205 0.0375 BFGS: 316 16:03:03 -290.509241 0.0381 BFGS: 317 16:03:04 -290.509170 0.1379 BFGS: 318 16:03:04 -290.509320 0.0511 BFGS: 319 16:03:04 -290.509403 0.0244 BFGS: 320 16:03:04 -290.509056 0.2408 BFGS: 321 16:03:04 -290.496702 1.2710 BFGS: 322 16:03:04 -289.937215 9.0078 BFGS: 323 16:03:04 -290.475469 2.1079 BFGS: 324 16:03:04 -290.484001 1.8194 BFGS: 325 16:03:05 -290.495298 1.3537 BFGS: 326 16:03:05 -290.506536 0.6112 BFGS: 327 16:03:05 -290.509437 0.0044 BFGS: 328 16:03:05 -290.509456 0.0021 BFGS: 329 16:03:05 -290.509465 0.0028 BFGS: 330 16:03:05 -290.509468 0.0023 BFGS: 331 16:03:05 -290.509468 0.0006 BFGS: 332 16:03:05 -290.509468 0.0005 BFGS: 333 16:03:05 -290.509468 0.0011 BFGS: 334 16:03:06 -290.509468 0.0017 BFGS: 335 16:03:06 -290.509469 0.0015 BFGS: 336 16:03:06 -290.509469 0.0006 BFGS: 337 16:03:06 -290.509469 0.0005 BFGS: 338 16:03:06 -290.509469 0.0005 BFGS: 339 16:03:06 -290.509469 0.0005 BFGS: 340 16:03:07 -290.509469 0.0005 BFGS: 341 16:03:07 -290.509469 0.0005 BFGS: 342 16:03:07 -290.509469 0.0005 BFGS: 343 16:03:07 -290.509469 0.0005 BFGS: 344 16:03:07 -290.509469 0.0007 BFGS: 345 16:03:07 -290.509469 0.0011 BFGS: 346 16:03:07 -290.509469 0.0017 BFGS: 347 16:03:07 -290.509469 0.0027 BFGS: 348 16:03:07 -290.509469 0.0043 BFGS: 349 16:03:07 -290.509471 0.0068 BFGS: 350 16:03:08 -290.509478 0.0105 BFGS: 351 16:03:08 -290.509493 0.0174 BFGS: 352 16:03:08 -290.509521 0.0319 BFGS: 353 16:03:08 -290.509570 0.0284 BFGS: 354 16:03:08 -290.509612 0.0087 BFGS: 355 16:03:08 -290.509602 0.0667 BFGS: 356 16:03:08 -290.509626 0.0044 BFGS: 357 16:03:08 -290.509631 0.0052 BFGS: 358 16:03:08 -290.509633 0.0509 BFGS: 359 16:03:08 -290.509642 0.0031 BFGS: 360 16:03:08 -290.509647 0.0052 BFGS: 361 16:03:08 -290.509652 0.0274 BFGS: 362 16:03:09 -290.509654 0.0044 BFGS: 363 16:03:09 -290.509656 0.0040 BFGS: 364 16:03:09 -290.509660 0.0069 BFGS: 365 16:03:09 -290.509661 0.0016 BFGS: 366 16:03:09 -290.509662 0.0003 BFGS: 367 16:03:09 -290.509662 0.0001 BFGS: 368 16:03:09 -290.509662 0.0000 BFGS: 369 16:03:09 -290.509662 0.0000 BFGS: 370 16:03:09 -290.509662 0.0000 BFGS: 371 16:03:09 -290.509662 0.0000 BFGS: 372 16:03:10 -290.509662 0.0000 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