element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 17:19:11 -637.932855 11.855689 BFGS: 1 17:19:12 -649.306334 10.502909 BFGS: 2 17:19:13 -654.287829 6.577209 BFGS: 3 17:19:15 -657.116840 5.150086 BFGS: 4 17:19:16 -659.922189 4.494977 BFGS: 5 17:19:19 -662.692640 3.924027 BFGS: 6 17:19:21 -664.747623 3.470554 BFGS: 7 17:19:23 -667.275417 2.985487 BFGS: 8 17:19:25 -669.597440 2.766320 BFGS: 9 17:19:29 -672.004160 2.932082 BFGS: 10 17:19:32 -674.342416 2.983060 BFGS: 11 17:19:34 -676.347529 2.499565 BFGS: 12 17:19:37 -677.739141 2.378750 BFGS: 13 17:19:40 -678.793634 3.127106 BFGS: 14 17:19:42 -679.569715 3.771972 BFGS: 15 17:19:45 -680.191280 4.235829 BFGS: 16 17:19:47 -680.765071 4.578016 BFGS: 17 17:19:49 -681.322236 4.840264 BFGS: 18 17:19:51 -681.876056 5.051915 BFGS: 19 17:19:52 -682.430212 5.229996 BFGS: 20 17:19:54 -682.986843 5.385468 BFGS: 21 17:19:55 -683.546158 5.525723 BFGS: 22 17:19:57 -684.108467 5.655953 BFGS: 23 17:19:59 -684.673020 5.781780 BFGS: 24 17:20:01 -685.241793 5.898655 BFGS: 25 17:20:02 -685.816346 6.004230 BFGS: 26 17:20:04 -686.398579 6.114247 BFGS: 27 17:20:04 -686.987950 6.194851 BFGS: 28 17:20:05 -687.585670 6.259471 BFGS: 29 17:20:06 -688.189529 6.312506 BFGS: 30 17:20:07 -688.801332 6.346905 BFGS: 31 17:20:08 -689.418098 6.367016 BFGS: 32 17:20:08 -690.040797 6.363729 BFGS: 33 17:20:09 -690.665167 6.341258 BFGS: 34 17:20:10 -691.290891 6.289674 BFGS: 35 17:20:10 -691.908771 6.224822 BFGS: 36 17:20:11 -692.527395 6.108447 BFGS: 37 17:20:12 -693.128933 5.982738 BFGS: 38 17:20:13 -693.726766 5.808873 BFGS: 39 17:20:13 -694.306762 5.627036 BFGS: 40 17:20:15 -694.879056 5.426427 BFGS: 41 17:20:16 -695.439065 5.229052 BFGS: 42 17:20:18 -695.992754 5.037641 BFGS: 43 17:20:20 -696.540260 4.860091 BFGS: 44 17:20:21 -697.084561 4.698219 BFGS: 45 17:20:22 -697.626563 4.552907 BFGS: 46 17:20:23 -698.167565 4.423363 BFGS: 47 17:20:24 -698.708171 4.308119 BFGS: 48 17:20:25 -699.248915 4.205401 BFGS: 49 17:20:26 -699.790105 4.113347 BFGS: 50 17:20:27 -700.331965 4.030166 BFGS: 51 17:20:28 -700.874635 3.954165 BFGS: 52 17:20:30 -701.404137 3.895500 BFGS: 53 17:20:31 -701.916484 3.857526 BFGS: 54 17:20:34 -702.431124 3.814298 BFGS: 55 17:20:36 -702.930532 3.736028 BFGS: 56 17:20:38 -703.521021 3.807856 BFGS: 57 17:20:40 -704.075710 3.803458 BFGS: 58 17:20:41 -704.632271 3.790617 BFGS: 59 17:20:42 -705.188787 3.765252 BFGS: 60 17:20:44 -705.745778 3.730315 BFGS: 61 17:20:46 -706.307800 3.687874 BFGS: 62 17:20:47 -706.875684 3.644812 BFGS: 63 17:20:49 -707.445326 3.596444 BFGS: 64 17:20:50 -708.017241 3.544205 BFGS: 65 17:20:52 -708.591944 3.489233 BFGS: 66 17:20:53 -709.169953 3.432429 BFGS: 67 17:20:54 -709.751790 3.374498 BFGS: 68 17:20:55 -710.337982 3.315986 BFGS: 69 17:20:56 -710.929059 3.257304 BFGS: 70 17:20:57 -711.525551 3.198752 BFGS: 71 17:20:59 -712.127990 3.140531 BFGS: 72 17:21:00 -712.736905 3.082766 BFGS: 73 17:21:01 -713.337562 3.100504 BFGS: 74 17:21:02 -713.932652 3.084019 BFGS: 75 17:21:03 -714.532235 3.066864 BFGS: 76 17:21:03 -715.136426 3.049532 BFGS: 77 17:21:05 -715.745290 3.032413 BFGS: 78 17:21:06 -716.358848 3.015820 BFGS: 79 17:21:07 -716.977078 3.000016 BFGS: 80 17:21:07 -717.599916 2.985217 BFGS: 81 17:21:08 -718.227253 2.971609 BFGS: 82 17:21:09 -718.858935 2.959350 BFGS: 83 17:21:10 -719.494763 2.948583 BFGS: 84 17:21:10 -720.134512 2.939430 BFGS: 85 17:21:12 -720.777859 2.932012 BFGS: 86 17:21:13 -721.424494 2.926439 BFGS: 87 17:21:14 -722.074043 2.922812 BFGS: 88 17:21:15 -722.726096 2.921230 BFGS: 89 17:21:16 -723.380204 2.921789 BFGS: 90 17:21:18 -724.035886 2.924579 BFGS: 91 17:21:18 -724.692628 2.929684 BFGS: 92 17:21:19 -725.349193 2.919267 BFGS: 93 17:21:20 -725.999949 2.917448 BFGS: 94 17:21:21 -726.647827 2.922451 BFGS: 95 17:21:22 -727.292901 2.930637 BFGS: 96 17:21:23 -727.934815 2.941468 BFGS: 97 17:21:24 -728.573114 2.954750 BFGS: 98 17:21:25 -729.207313 2.970374 BFGS: 99 17:21:25 -729.836919 2.988251 BFGS: 100 17:21:27 -730.461442 3.008286 BFGS: 101 17:21:28 -731.080414 3.030370 BFGS: 102 17:21:29 -731.693386 3.054374 BFGS: 103 17:21:30 -732.299944 3.080148 BFGS: 104 17:21:31 -732.899709 3.107496 BFGS: 105 17:21:32 -733.492375 3.136188 BFGS: 106 17:21:33 -734.077649 3.166150 BFGS: 107 17:21:34 -734.655278 3.197127 BFGS: 108 17:21:35 -735.225051 3.228835 BFGS: 109 17:21:36 -735.786794 3.260928 BFGS: 110 17:21:37 -736.340201 3.290297 BFGS: 111 17:21:38 -736.884830 3.320693 BFGS: 112 17:21:40 -737.421354 3.351388 BFGS: 113 17:21:40 -737.949801 3.382002 BFGS: 114 17:21:41 -738.470240 3.412175 BFGS: 115 17:21:42 -738.982775 3.441574 BFGS: 116 17:21:43 -739.487542 3.469887 BFGS: 117 17:21:44 -739.984703 3.496829 BFGS: 118 17:21:44 -740.474442 3.522140 BFGS: 119 17:21:45 -740.956961 3.545588 BFGS: 120 17:21:46 -741.432472 3.566967 BFGS: 121 17:21:47 -741.901198 3.586101 BFGS: 122 17:21:48 -742.363364 3.602840 BFGS: 123 17:21:48 -742.819196 3.617062 BFGS: 124 17:21:49 -743.268915 3.628673 BFGS: 125 17:21:50 -743.712741 3.637604 BFGS: 126 17:21:51 -744.150881 3.643810 BFGS: 127 17:21:52 -744.583536 3.647271 BFGS: 128 17:21:52 -745.010893 3.647988 BFGS: 129 17:21:53 -745.433128 3.645983 BFGS: 130 17:21:54 -745.850405 3.641296 BFGS: 131 17:21:55 -746.262872 3.633983 BFGS: 132 17:21:56 -746.670666 3.624115 BFGS: 133 17:21:56 -747.073909 3.611775 BFGS: 134 17:21:57 -747.472711 3.597058 BFGS: 135 17:21:58 -747.867169 3.580068 BFGS: 136 17:21:58 -748.257367 3.560913 BFGS: 137 17:21:59 -748.643381 3.539711 BFGS: 138 17:22:00 -749.025272 3.516581 BFGS: 139 17:22:00 -749.400234 3.507584 BFGS: 140 17:22:01 -749.774271 3.494429 BFGS: 141 17:22:02 -750.145090 3.476492 BFGS: 142 17:22:03 -750.512587 3.454612 BFGS: 143 17:22:04 -750.876674 3.429474 BFGS: 144 17:22:05 -751.237275 3.401638 BFGS: 145 17:22:06 -751.594329 3.371561 BFGS: 146 17:22:07 -751.947783 3.339623 BFGS: 147 17:22:07 -752.297591 3.306134 BFGS: 148 17:22:08 -752.643717 3.271354 BFGS: 149 17:22:09 -752.986127 3.235500 BFGS: 150 17:22:09 -753.324795 3.198752 BFGS: 151 17:22:09 -753.659695 3.161262 BFGS: 152 17:22:10 -753.990808 3.123159 BFGS: 153 17:22:10 -754.318115 3.084553 BFGS: 154 17:22:10 -754.641601 3.045536 BFGS: 155 17:22:10 -754.961253 3.006188 BFGS: 156 17:22:11 -755.277058 2.966578 BFGS: 157 17:22:11 -755.589007 2.926764 BFGS: 158 17:22:12 -755.897091 2.886797 BFGS: 159 17:22:13 -756.201305 2.846720 BFGS: 160 17:22:13 -756.501643 2.806569 BFGS: 161 17:22:14 -756.798100 2.766378 BFGS: 162 17:22:15 -757.090675 2.726172 BFGS: 163 17:22:16 -757.379367 2.685976 BFGS: 164 17:22:17 -757.664175 2.645807 BFGS: 165 17:22:18 -757.945100 2.605682 BFGS: 166 17:22:19 -758.222146 2.565614 BFGS: 167 17:22:19 -758.495314 2.525614 BFGS: 168 17:22:20 -758.764610 2.485689 BFGS: 169 17:22:21 -759.030038 2.445845 BFGS: 170 17:22:21 -759.291606 2.406087 BFGS: 171 17:22:22 -759.549318 2.366417 BFGS: 172 17:22:22 -759.803184 2.326838 BFGS: 173 17:22:23 -760.053211 2.287348 BFGS: 174 17:22:24 -760.299408 2.247948 BFGS: 175 17:22:25 -760.541784 2.208636 BFGS: 176 17:22:25 -760.780350 2.169409 BFGS: 177 17:22:26 -761.015116 2.130265 BFGS: 178 17:22:27 -761.246093 2.091200 BFGS: 179 17:22:28 -761.473291 2.052212 BFGS: 180 17:22:29 -761.696723 2.013295 BFGS: 181 17:22:30 -761.916401 1.974447 BFGS: 182 17:22:30 -762.132337 1.936040 BFGS: 183 17:22:31 -762.344544 1.912196 BFGS: 184 17:22:32 -762.553035 1.888145 BFGS: 185 17:22:33 -762.757823 1.863896 BFGS: 186 17:22:34 -762.958923 1.839458 BFGS: 187 17:22:34 -763.156348 1.814837 BFGS: 188 17:22:35 -763.350114 1.790042 BFGS: 189 17:22:36 -763.540236 1.765079 BFGS: 190 17:22:37 -763.726729 1.739956 BFGS: 191 17:22:38 -763.909610 1.714678 BFGS: 192 17:22:39 -764.088896 1.689251 BFGS: 193 17:22:40 -764.264603 1.663684 BFGS: 194 17:22:41 -764.436752 1.637981 BFGS: 195 17:22:42 -764.605360 1.612149 BFGS: 196 17:22:44 -764.770447 1.586196 BFGS: 197 17:22:45 -764.932035 1.560128 BFGS: 198 17:22:46 -765.090145 1.533953 BFGS: 199 17:22:46 -765.244800 1.507678 BFGS: 200 17:22:47 -765.396023 1.481311 BFGS: 201 17:22:48 -765.543840 1.454861 BFGS: 202 17:22:49 -765.688277 1.428336 BFGS: 203 17:22:50 -765.829361 1.401744 BFGS: 204 17:22:51 -765.967122 1.375097 BFGS: 205 17:22:52 -766.101588 1.348403 BFGS: 206 17:22:53 -766.232792 1.321673 BFGS: 207 17:22:53 -766.360767 1.294917 BFGS: 208 17:22:54 -766.485546 1.268146 BFGS: 209 17:22:55 -766.607166 1.241372 BFGS: 210 17:22:56 -766.725664 1.214606 BFGS: 211 17:22:57 -766.841079 1.187859 BFGS: 212 17:22:58 -766.953450 1.161143 BFGS: 213 17:22:59 -767.062821 1.134470 BFGS: 214 17:23:00 -767.169233 1.107851 BFGS: 215 17:23:00 -767.272731 1.081300 BFGS: 216 17:23:01 -767.373362 1.054826 BFGS: 217 17:23:02 -767.471172 1.028442 BFGS: 218 17:23:04 -767.566210 1.002159 BFGS: 219 17:23:05 -767.658525 0.975987 BFGS: 220 17:23:06 -767.748168 0.949936 BFGS: 221 17:23:06 -767.835190 0.924017 BFGS: 222 17:23:07 -767.919644 0.898238 BFGS: 223 17:23:08 -768.001583 0.872608 BFGS: 224 17:23:09 -768.081059 0.847133 BFGS: 225 17:23:10 -768.158128 0.821820 BFGS: 226 17:23:10 -768.232842 0.796675 BFGS: 227 17:23:11 -768.305257 0.771702 BFGS: 228 17:23:12 -768.375425 0.746905 BFGS: 229 17:23:13 -768.443402 0.733888 BFGS: 230 17:23:14 -768.509239 0.731651 BFGS: 231 17:23:15 -768.572990 0.729279 BFGS: 232 17:23:15 -768.634706 0.726747 BFGS: 233 17:23:16 -768.694439 0.724028 BFGS: 234 17:23:18 -768.752237 0.721093 BFGS: 235 17:23:19 -768.808148 0.717913 BFGS: 236 17:23:20 -768.862220 0.714459 BFGS: 237 17:23:21 -768.914498 0.710700 BFGS: 238 17:23:22 -768.965024 0.706604 BFGS: 239 17:23:22 -769.013841 0.702140 BFGS: 240 17:23:23 -769.060987 0.697274 BFGS: 241 17:23:24 -769.106500 0.691974 BFGS: 242 17:23:24 -769.150414 0.686207 BFGS: 243 17:23:25 -769.192764 0.679936 BFGS: 244 17:23:26 -769.233579 0.673128 BFGS: 245 17:23:27 -769.272888 0.665747 BFGS: 246 17:23:27 -769.310718 0.657756 BFGS: 247 17:23:28 -769.347092 0.649789 BFGS: 248 17:23:29 -769.382034 0.649028 BFGS: 249 17:23:30 -769.415564 0.647644 BFGS: 250 17:23:31 -769.447700 0.645612 BFGS: 251 17:23:32 -769.478461 0.642905 BFGS: 252 17:23:33 -769.507863 0.639497 BFGS: 253 17:23:33 -769.535922 0.635361 BFGS: 254 17:23:34 -769.562653 0.630468 BFGS: 255 17:23:35 -769.747673 0.620365 BFGS: 256 17:23:36 -769.769533 0.614313 BFGS: 257 17:23:37 -769.790094 0.607061 BFGS: 258 17:23:38 -769.741971 0.591466 BFGS: 259 17:23:38 -769.759844 0.582108 BFGS: 260 17:23:39 -769.776645 0.571285 BFGS: 261 17:23:40 -769.792526 0.558888 BFGS: 262 17:23:41 -769.807710 0.544718 BFGS: 263 17:23:42 -769.822536 0.528440 BFGS: 264 17:23:43 -769.837567 0.509455 BFGS: 265 17:23:43 -769.853827 0.506843 BFGS: 266 17:23:44 -769.873459 0.516466 BFGS: 267 17:23:45 -769.902364 0.525970 BFGS: 268 17:23:46 -769.948707 0.531943 BFGS: 269 17:23:46 -770.004727 0.582152 BFGS: 270 17:23:47 -770.040903 0.611733 BFGS: 271 17:23:48 -770.073517 0.620744 BFGS: 272 17:23:48 -770.104497 0.616569 BFGS: 273 17:23:49 -770.134251 0.601633 BFGS: 274 17:23:50 -770.162776 0.576975 BFGS: 275 17:23:51 -770.189905 0.543144 BFGS: 276 17:23:52 -770.215398 0.500525 BFGS: 277 17:23:53 -770.238985 0.449504 BFGS: 278 17:23:54 -770.260399 0.390551 BFGS: 279 17:23:55 -770.279392 0.324285 BFGS: 280 17:23:56 -770.295750 0.251530 BFGS: 281 17:23:56 -770.309314 0.174721 BFGS: 282 17:23:57 -770.319989 0.119845 BFGS: 283 17:23:58 -770.327791 0.095027 BFGS: 284 17:23:59 -770.332956 0.085337 BFGS: 285 17:24:00 -770.335997 0.117653 BFGS: 286 17:24:01 -770.338915 0.117905 BFGS: 287 17:24:03 -770.345494 0.052718 BFGS: 288 17:24:05 -770.349402 0.032674 BFGS: 289 17:24:06 -770.350984 0.076227 BFGS: 290 17:24:07 -770.351381 0.065964 BFGS: 291 17:24:08 -770.351576 0.034959 BFGS: 292 17:24:09 -770.351708 0.007801 BFGS: 293 17:24:10 -770.351769 0.000570 BFGS: 294 17:24:11 -770.351781 0.000506 BFGS: 295 17:24:12 -770.351782 0.000143 BFGS: 296 17:24:13 -770.351781 0.000019 BFGS: 297 17:24:14 -770.351781 0.000013 BFGS: 298 17:24:15 -770.351781 0.000002 BFGS: 299 17:24:16 -770.351781 0.000000 BFGS: 300 17:24:17 -770.351781 0.000000 Minimization converged after 300 steps. Maximum force component: 3.0505200990604547e-10 eV/Angstrom Maximum stress component: 2.071222258656157e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.80631013e-01 8.26188638e-33 0.00000000e+00] [2.19368987e-01 5.00000000e-01 5.00000000e-01] [7.19368987e-01 5.00000000e-01 0.00000000e+00] [2.80631013e-01 5.50367091e-33 5.00000000e-01] [1.00000000e+00 7.80631013e-01 0.00000000e+00] [5.00000000e-01 2.19368987e-01 5.00000000e-01] [1.00000000e+00 7.19368987e-01 5.00000000e-01] [5.00000000e-01 2.80631013e-01 0.00000000e+00] [1.00000000e+00 7.09362029e-33 7.80631013e-01] [5.00000000e-01 5.00000000e-01 2.19368987e-01] [5.00000000e-01 0.00000000e+00 7.19368987e-01] [1.00000000e+00 5.00000000e-01 2.80631013e-01] [7.50000000e-01 3.06310131e-02 7.50000000e-01] [2.50000000e-01 4.69368987e-01 2.50000000e-01] [2.50000000e-01 9.69368987e-01 7.50000000e-01] [7.50000000e-01 5.30631013e-01 2.50000000e-01] [5.30631013e-01 2.50000000e-01 7.50000000e-01] [9.69368987e-01 7.50000000e-01 2.50000000e-01] [4.69368987e-01 2.50000000e-01 2.50000000e-01] [3.06310131e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.69368987e-01] [2.50000000e-01 7.50000000e-01 5.30631013e-01] [7.50000000e-01 7.50000000e-01 3.06310131e-02] [2.50000000e-01 2.50000000e-01 4.69368987e-01] [7.80631013e-01 5.00000000e-01 5.00000000e-01] [2.19368987e-01 9.40269096e-33 4.83144747e-33] [7.19368987e-01 6.11518991e-34 5.00000000e-01] [2.80631013e-01 5.00000000e-01 3.54681015e-33] [1.00000000e+00 2.80631013e-01 5.00000000e-01] [5.00000000e-01 7.19368987e-01 0.00000000e+00] [1.00000000e+00 2.19368987e-01 0.00000000e+00] [5.00000000e-01 7.80631013e-01 5.00000000e-01] [5.30631013e-01 7.50000000e-01 2.50000000e-01] [9.69368987e-01 2.50000000e-01 7.50000000e-01] [4.69368987e-01 7.50000000e-01 7.50000000e-01] [3.06310131e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.69368987e-01] [2.50000000e-01 2.50000000e-01 3.06310131e-02] [7.50000000e-01 2.50000000e-01 5.30631013e-01] [2.50000000e-01 7.50000000e-01 9.69368987e-01] [5.00000000e-01 6.11518991e-33 2.80631013e-01] [1.00000000e+00 5.00000000e-01 7.19368987e-01] [1.00000000e+00 0.00000000e+00 2.19368987e-01] [5.00000000e-01 5.00000000e-01 7.80631013e-01] [2.50000000e-01 3.06310131e-02 2.50000000e-01] [7.50000000e-01 4.69368987e-01 7.50000000e-01] [7.50000000e-01 9.69368987e-01 2.50000000e-01] [2.50000000e-01 5.30631013e-01 7.50000000e-01] [1.25000000e-01 8.03236719e-01 4.46763281e-01] [8.75000000e-01 6.96763281e-01 9.46763281e-01] [3.75000000e-01 3.03236719e-01 5.53236719e-01] [6.25000000e-01 1.96763281e-01 5.32367195e-02] [4.46763281e-01 1.25000000e-01 8.03236719e-01] [9.46763281e-01 8.75000000e-01 6.96763281e-01] [5.53236719e-01 3.75000000e-01 3.03236719e-01] [5.32367195e-02 6.25000000e-01 1.96763281e-01] [8.03236719e-01 4.46763281e-01 1.25000000e-01] [6.96763281e-01 9.46763281e-01 8.75000000e-01] [3.03236719e-01 5.53236719e-01 3.75000000e-01] [1.96763281e-01 5.32367195e-02 6.25000000e-01] [1.25000000e-01 3.03236719e-01 9.46763281e-01] [8.75000000e-01 1.96763281e-01 4.46763281e-01] [3.75000000e-01 8.03236719e-01 5.32367195e-02] [6.25000000e-01 6.96763281e-01 5.53236719e-01] [4.46763281e-01 6.25000000e-01 3.03236719e-01] [9.46763281e-01 3.75000000e-01 1.96763281e-01] [5.53236719e-01 8.75000000e-01 8.03236719e-01] [5.32367195e-02 1.25000000e-01 6.96763281e-01] [8.03236719e-01 9.46763281e-01 6.25000000e-01] [6.96763281e-01 4.46763281e-01 3.75000000e-01] [3.03236719e-01 5.32367195e-02 8.75000000e-01] [1.96763281e-01 5.53236719e-01 1.25000000e-01] [6.25000000e-01 8.03236719e-01 9.46763281e-01] [3.75000000e-01 6.96763281e-01 4.46763281e-01] [8.75000000e-01 3.03236719e-01 5.32367195e-02] [1.25000000e-01 1.96763281e-01 5.53236719e-01] [9.46763281e-01 1.25000000e-01 3.03236719e-01] [4.46763281e-01 8.75000000e-01 1.96763281e-01] [5.32367195e-02 3.75000000e-01 8.03236719e-01] [5.53236719e-01 6.25000000e-01 6.96763281e-01] [3.03236719e-01 4.46763281e-01 6.25000000e-01] [1.96763281e-01 9.46763281e-01 3.75000000e-01] [8.03236719e-01 5.53236719e-01 8.75000000e-01] [6.96763281e-01 5.32367195e-02 1.25000000e-01] [6.25000000e-01 3.03236719e-01 4.46763281e-01] [3.75000000e-01 1.96763281e-01 9.46763281e-01] [8.75000000e-01 8.03236719e-01 5.53236719e-01] [1.25000000e-01 6.96763281e-01 5.32367195e-02] [9.46763281e-01 6.25000000e-01 8.03236719e-01] [4.46763281e-01 3.75000000e-01 6.96763281e-01] [5.32367195e-02 8.75000000e-01 3.03236719e-01] [5.53236719e-01 1.25000000e-01 1.96763281e-01] [3.03236719e-01 9.46763281e-01 1.25000000e-01] [1.96763281e-01 4.46763281e-01 8.75000000e-01] [8.03236719e-01 5.32367195e-02 3.75000000e-01] [6.96763281e-01 5.53236719e-01 6.25000000e-01] [1.25000000e-01 9.77317032e-01 2.72682968e-01] [8.75000000e-01 5.22682968e-01 7.72682968e-01] [3.75000000e-01 4.77317032e-01 7.27317032e-01] [6.25000000e-01 2.26829680e-02 2.27317032e-01] [2.72682968e-01 1.25000000e-01 9.77317032e-01] [7.72682968e-01 8.75000000e-01 5.22682968e-01] [7.27317032e-01 3.75000000e-01 4.77317032e-01] [2.27317032e-01 6.25000000e-01 2.26829680e-02] [9.77317032e-01 2.72682968e-01 1.25000000e-01] [5.22682968e-01 7.72682968e-01 8.75000000e-01] [4.77317032e-01 7.27317032e-01 3.75000000e-01] [2.26829680e-02 2.27317032e-01 6.25000000e-01] [1.25000000e-01 4.77317032e-01 7.72682968e-01] [8.75000000e-01 2.26829680e-02 2.72682968e-01] [3.75000000e-01 9.77317032e-01 2.27317032e-01] [6.25000000e-01 5.22682968e-01 7.27317032e-01] [2.72682968e-01 6.25000000e-01 4.77317032e-01] [7.72682968e-01 3.75000000e-01 2.26829680e-02] [7.27317032e-01 8.75000000e-01 9.77317032e-01] [2.27317032e-01 1.25000000e-01 5.22682968e-01] [9.77317032e-01 7.72682968e-01 6.25000000e-01] [5.22682968e-01 2.72682968e-01 3.75000000e-01] [4.77317032e-01 2.27317032e-01 8.75000000e-01] [2.26829680e-02 7.27317032e-01 1.25000000e-01] [6.25000000e-01 9.77317032e-01 7.72682968e-01] [3.75000000e-01 5.22682968e-01 2.72682968e-01] [8.75000000e-01 4.77317032e-01 2.27317032e-01] [1.25000000e-01 2.26829680e-02 7.27317032e-01] [7.72682968e-01 1.25000000e-01 4.77317032e-01] [2.72682968e-01 8.75000000e-01 2.26829680e-02] [2.27317032e-01 3.75000000e-01 9.77317032e-01] [7.27317032e-01 6.25000000e-01 5.22682968e-01] [4.77317032e-01 2.72682968e-01 6.25000000e-01] [2.26829680e-02 7.72682968e-01 3.75000000e-01] [9.77317032e-01 7.27317032e-01 8.75000000e-01] [5.22682968e-01 2.27317032e-01 1.25000000e-01] [6.25000000e-01 4.77317032e-01 2.72682968e-01] [3.75000000e-01 2.26829680e-02 7.72682968e-01] [8.75000000e-01 9.77317032e-01 7.27317032e-01] [1.25000000e-01 5.22682968e-01 2.27317032e-01] [7.72682968e-01 6.25000000e-01 9.77317032e-01] [2.72682968e-01 3.75000000e-01 5.22682968e-01] [2.27317032e-01 8.75000000e-01 4.77317032e-01] [7.27317032e-01 1.25000000e-01 2.26829680e-02] [4.77317032e-01 7.72682968e-01 1.25000000e-01] [2.26829680e-02 2.72682968e-01 8.75000000e-01] [9.77317032e-01 2.27317032e-01 3.75000000e-01] [5.22682968e-01 7.27317032e-01 6.25000000e-01]] cellpar = Cell([[12.597678725655685, 2.2178320344499484e-31, 1.3303403731712342e-31], [-9.287261394543934e-32, 12.597678725655685, 2.2679030339282926e-17], [-5.193426045130563e-32, 2.267903033928305e-17, 12.597678725655685]]) forces = [[ 2.46686213e-10 -8.28151354e-31 4.14075677e-31] [-2.46686213e-10 -4.14075677e-30 6.21113515e-31] [-2.46686213e-10 -4.65835136e-31 -1.75982163e-30] [ 2.46686213e-10 -1.24222703e-30 -2.07037838e-31] [-1.81862023e-42 2.46686213e-10 4.35402425e-28] [-1.24222703e-30 -2.46686213e-10 -4.45754317e-28] [-1.34574595e-30 -2.46686213e-10 -4.49584517e-28] [ 2.07037838e-31 2.46686213e-10 4.37886880e-28] [-3.31260541e-30 4.43269863e-28 2.46686213e-10] [-4.14075677e-30 -4.44098015e-28 -2.46686213e-10] [ 4.14075677e-31 -4.44719128e-28 -2.46686213e-10] [-4.14075677e-30 4.44305053e-28 2.46686213e-10] [ 1.32504217e-29 2.46686213e-10 4.44926166e-28] [-7.45336218e-30 -2.46686213e-10 -4.44926166e-28] [-3.31260541e-29 -2.46686213e-10 -4.37472804e-28] [ 9.93781624e-30 2.46686213e-10 4.47203582e-28] [ 2.46686213e-10 5.59002164e-30 4.96890812e-30] [-2.46686213e-10 2.62032264e-30 -5.79705948e-30] [-2.46686213e-10 -2.27741622e-30 -1.98756325e-29] [ 2.46686213e-10 1.96685946e-30 -1.56442967e-29] [ 2.89852974e-30 -4.40785409e-28 -2.46686213e-10] [ 4.19251623e-30 4.37421044e-28 2.46686213e-10] [ 3.31260541e-30 4.32503896e-28 2.46686213e-10] [ 1.96685946e-30 -4.35091869e-28 -2.46686213e-10] [ 2.46686213e-10 -2.89852974e-30 -2.07037838e-31] [-2.46686213e-10 -2.07037838e-30 -2.60506007e-42] [-2.46686213e-10 -2.48445406e-30 -1.03518919e-31] [ 2.46686213e-10 -2.48445406e-30 2.60505187e-42] [-4.14075677e-31 2.46686213e-10 4.35816501e-28] [-1.24222703e-30 -2.46686213e-10 -4.46582469e-28] [ 1.44926487e-30 -2.46686213e-10 -4.46685988e-28] [-1.24222703e-30 2.46686213e-10 4.39336144e-28] [ 2.46686213e-10 -2.48445406e-30 9.93781624e-30] [-2.46686213e-10 7.24632434e-31 -2.07037838e-30] [-2.46686213e-10 -2.89852974e-30 1.07659676e-29] [ 2.46686213e-10 -8.21681421e-31 8.90262705e-30] [-6.83224867e-30 -4.61903269e-28 -2.46686213e-10] [-3.72668109e-30 4.27534988e-28 2.46686213e-10] [-1.34574595e-30 4.34160198e-28 2.46686213e-10] [-9.10966489e-30 -4.55692134e-28 -2.46686213e-10] [-3.31260541e-30 4.43476901e-28 2.46686213e-10] [-3.31260541e-30 -4.45133204e-28 -2.46686213e-10] [-1.65630271e-30 -4.44926166e-28 -2.46686213e-10] [-3.10556758e-30 4.44719128e-28 2.46686213e-10] [-1.98756325e-29 2.46686213e-10 4.53414717e-28] [ 1.44926487e-29 -2.46686213e-10 -4.43133995e-28] [ 1.82193298e-29 -2.46686213e-10 -4.56520285e-28] [-1.86334055e-30 2.46686213e-10 4.38715031e-28] [-3.10556758e-31 -3.05052010e-10 3.05052010e-10] [ 4.14075677e-31 3.05052010e-10 3.05052010e-10] [-6.52169191e-30 -3.05052010e-10 -3.05052010e-10] [-2.48445406e-30 3.05052010e-10 -3.05052010e-10] [ 3.05052010e-10 -5.58695055e-28 -3.05052010e-10] [ 3.05052010e-10 5.59523207e-28 3.05052010e-10] [-3.05052010e-10 -5.56624677e-28 -3.05052010e-10] [-3.05052010e-10 5.58695055e-28 3.05052010e-10] [-3.05052010e-10 3.05052010e-10 5.45030558e-28] [ 3.05052010e-10 3.05052010e-10 5.52483920e-28] [-3.05052010e-10 -3.05052010e-10 -5.60765434e-28] [ 3.05052010e-10 -3.05052010e-10 -5.55796526e-28] [ 1.65630271e-30 -3.05052010e-10 3.05052010e-10] [ 1.07659676e-29 3.05052010e-10 3.05052010e-10] [ 4.96890812e-30 -3.05052010e-10 -3.05052010e-10] [-8.28151354e-30 3.05052010e-10 -3.05052010e-10] [ 3.05052010e-10 -5.50413542e-28 -3.05052010e-10] [ 3.05052010e-10 5.51655769e-28 3.05052010e-10] [-3.05052010e-10 -5.52483920e-28 -3.05052010e-10] [-3.05052010e-10 5.50206504e-28 3.05052010e-10] [-3.05052010e-10 3.05052010e-10 5.48343163e-28] [ 3.05052010e-10 3.05052010e-10 5.61593585e-28] [-3.05052010e-10 -3.05052010e-10 -5.56624677e-28] [ 3.05052010e-10 -3.05052010e-10 -5.51034655e-28] [-6.62521083e-30 -3.05052010e-10 3.05052010e-10] [-7.03928651e-30 3.05052010e-10 3.05052010e-10] [ 3.31260541e-30 -3.05052010e-10 -3.05052010e-10] [ 4.96890812e-30 3.05052010e-10 -3.05052010e-10] [ 3.05052010e-10 -5.54140223e-28 -3.05052010e-10] [ 3.05052010e-10 5.64906190e-28 3.05052010e-10] [-3.05052010e-10 -5.49171315e-28 -3.05052010e-10] [-3.05052010e-10 5.50413542e-28 3.05052010e-10] [-3.05052010e-10 3.05052010e-10 5.58695055e-28] [ 3.05052010e-10 3.05052010e-10 5.35920893e-28] [-3.05052010e-10 -3.05052010e-10 -5.51655769e-28] [ 3.05052010e-10 -3.05052010e-10 -5.27225304e-28] [-2.89852974e-30 -3.05052010e-10 3.05052010e-10] [ 2.89852974e-30 3.05052010e-10 3.05052010e-10] [-7.03928651e-30 -3.05052010e-10 -3.05052010e-10] [-2.69149190e-30 3.05052010e-10 -3.05052010e-10] [ 3.05052010e-10 -5.56624677e-28 -3.05052010e-10] [ 3.05052010e-10 5.62421736e-28 3.05052010e-10] [-3.05052010e-10 -5.47929088e-28 -3.05052010e-10] [-3.05052010e-10 5.50827617e-28 3.05052010e-10] [-3.05052010e-10 3.05052010e-10 5.41717953e-28] [ 3.05052010e-10 3.05052010e-10 5.51034655e-28] [-3.05052010e-10 -3.05052010e-10 -5.34264590e-28] [ 3.05052010e-10 -3.05052010e-10 -5.56210601e-28] [-4.65835136e-30 9.17018199e-11 -9.17018199e-11] [ 2.07037838e-30 -9.17018199e-11 -9.17018199e-11] [ 3.72668109e-30 9.17018199e-11 9.17018199e-11] [-2.89852974e-29 -9.17018199e-11 9.17018199e-11] [-9.17018199e-11 1.91173400e-28 9.17018199e-11] [-9.17018199e-11 -1.49765832e-28 -9.17018199e-11] [ 9.17018199e-11 1.63430330e-28 9.17018199e-11] [ 9.17018199e-11 -1.75024448e-28 -9.17018199e-11] [ 9.17018199e-11 -9.17018199e-11 -1.65500708e-28] [-9.17018199e-11 -9.17018199e-11 -1.66742935e-28] [ 9.17018199e-11 9.17018199e-11 1.63430330e-28] [-9.17018199e-11 9.17018199e-11 1.55769930e-28] [-1.20081946e-29 9.17018199e-11 -9.17018199e-11] [ 1.15941190e-29 -9.17018199e-11 -9.17018199e-11] [-1.32504217e-29 9.17018199e-11 9.17018199e-11] [-8.07447570e-30 -9.17018199e-11 9.17018199e-11] [-9.17018199e-11 1.72332957e-28 9.17018199e-11] [-9.17018199e-11 -1.58461421e-28 -9.17018199e-11] [ 9.17018199e-11 1.66742935e-28 9.17018199e-11] [ 9.17018199e-11 -1.75438524e-28 -9.17018199e-11] [ 9.17018199e-11 -9.17018199e-11 -1.61774027e-28] [-9.17018199e-11 -9.17018199e-11 -1.60945875e-28] [ 9.17018199e-11 9.17018199e-11 1.61359951e-28] [-9.17018199e-11 9.17018199e-11 1.65500708e-28] [-1.65630271e-30 9.17018199e-11 -9.17018199e-11] [ 1.65630271e-30 -9.17018199e-11 -9.17018199e-11] [ 1.15941190e-29 9.17018199e-11 9.17018199e-11] [ 2.23600865e-29 -9.17018199e-11 9.17018199e-11] [-9.17018199e-11 1.62602178e-28 9.17018199e-11] [-9.17018199e-11 -1.36929486e-28 -9.17018199e-11] [ 9.17018199e-11 1.60117724e-28 9.17018199e-11] [ 9.17018199e-11 -1.48937681e-28 -9.17018199e-11] [ 9.17018199e-11 -9.17018199e-11 -1.68399238e-28] [-9.17018199e-11 -9.17018199e-11 -1.61359951e-28] [ 9.17018199e-11 9.17018199e-11 1.67571086e-28] [-9.17018199e-11 9.17018199e-11 1.66742935e-28] [ 6.26289461e-30 9.17018199e-11 -9.17018199e-11] [ 1.90474811e-29 -9.17018199e-11 -9.17018199e-11] [-7.45336218e-30 9.17018199e-11 9.17018199e-11] [ 7.45336218e-30 -9.17018199e-11 9.17018199e-11] [-9.17018199e-11 1.55148816e-28 9.17018199e-11] [-9.17018199e-11 -1.62188102e-28 -9.17018199e-11] [ 9.17018199e-11 1.45625075e-28 9.17018199e-11] [ 9.17018199e-11 -1.98212686e-28 -9.17018199e-11] [ 9.17018199e-11 -9.17018199e-11 -1.66742935e-28] [-9.17018199e-11 -9.17018199e-11 -1.71711843e-28] [ 9.17018199e-11 9.17018199e-11 1.72539994e-28] [-9.17018199e-11 9.17018199e-11 1.60117724e-28]] stress = [ 2.07122226e-11 2.07122226e-11 2.07122226e-11 -5.44802307e-27 -3.02903303e-33 2.44786491e-49] energy per atom = -5.253658523636642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0