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 17:11:54 -637.932855 11.855689 BFGS: 1 17:11:55 -649.306334 10.502909 BFGS: 2 17:11:55 -654.287829 6.577209 BFGS: 3 17:11:55 -657.116840 5.150086 BFGS: 4 17:11:56 -659.922189 4.494977 BFGS: 5 17:11:56 -662.692640 3.924027 BFGS: 6 17:11:57 -664.747623 3.470554 BFGS: 7 17:11:57 -667.275417 2.985487 BFGS: 8 17:11:58 -669.597440 2.766320 BFGS: 9 17:11:58 -672.004160 2.932082 BFGS: 10 17:11:59 -674.342416 2.983060 BFGS: 11 17:11:59 -676.347529 2.499565 BFGS: 12 17:12:00 -677.739141 2.378750 BFGS: 13 17:12:01 -678.793634 3.127106 BFGS: 14 17:12:02 -679.569715 3.771972 BFGS: 15 17:12:02 -680.191280 4.235829 BFGS: 16 17:12:03 -680.765071 4.578016 BFGS: 17 17:12:03 -681.322236 4.840264 BFGS: 18 17:12:04 -681.876056 5.051915 BFGS: 19 17:12:05 -682.430212 5.229996 BFGS: 20 17:12:06 -682.986843 5.385468 BFGS: 21 17:12:07 -683.546158 5.525723 BFGS: 22 17:12:07 -684.108467 5.655953 BFGS: 23 17:12:08 -684.673020 5.781780 BFGS: 24 17:12:09 -685.241793 5.898655 BFGS: 25 17:12:09 -685.816346 6.004230 BFGS: 26 17:12:10 -686.398579 6.114247 BFGS: 27 17:12:11 -686.987950 6.194851 BFGS: 28 17:12:12 -687.585670 6.259471 BFGS: 29 17:12:12 -688.189529 6.312506 BFGS: 30 17:12:13 -688.801332 6.346905 BFGS: 31 17:12:14 -689.418098 6.367016 BFGS: 32 17:12:14 -690.040797 6.363729 BFGS: 33 17:12:15 -690.665167 6.341258 BFGS: 34 17:12:16 -691.290891 6.289674 BFGS: 35 17:12:17 -691.908771 6.224822 BFGS: 36 17:12:17 -692.527395 6.108447 BFGS: 37 17:12:18 -693.128933 5.982738 BFGS: 38 17:12:18 -693.726766 5.808873 BFGS: 39 17:12:19 -694.306762 5.627036 BFGS: 40 17:12:19 -694.879056 5.426427 BFGS: 41 17:12:20 -695.439065 5.229052 BFGS: 42 17:12:21 -695.992754 5.037641 BFGS: 43 17:12:22 -696.540260 4.860091 BFGS: 44 17:12:22 -697.084561 4.698219 BFGS: 45 17:12:23 -697.626563 4.552907 BFGS: 46 17:12:24 -698.167565 4.423363 BFGS: 47 17:12:24 -698.708171 4.308119 BFGS: 48 17:12:25 -699.248915 4.205401 BFGS: 49 17:12:26 -699.790105 4.113347 BFGS: 50 17:12:27 -700.331965 4.030166 BFGS: 51 17:12:28 -700.874635 3.954165 BFGS: 52 17:12:28 -701.404137 3.895500 BFGS: 53 17:12:29 -701.916484 3.857526 BFGS: 54 17:12:30 -702.431124 3.814298 BFGS: 55 17:12:31 -702.930532 3.736028 BFGS: 56 17:12:31 -703.521021 3.807856 BFGS: 57 17:12:32 -704.075710 3.803458 BFGS: 58 17:12:32 -704.632271 3.790617 BFGS: 59 17:12:33 -705.188787 3.765252 BFGS: 60 17:12:34 -705.745778 3.730315 BFGS: 61 17:12:34 -706.307800 3.687874 BFGS: 62 17:12:35 -706.875684 3.644812 BFGS: 63 17:12:36 -707.445326 3.596444 BFGS: 64 17:12:37 -708.017241 3.544205 BFGS: 65 17:12:37 -708.591944 3.489233 BFGS: 66 17:12:38 -709.169953 3.432429 BFGS: 67 17:12:39 -709.751790 3.374498 BFGS: 68 17:12:39 -710.337982 3.315986 BFGS: 69 17:12:40 -710.929059 3.257304 BFGS: 70 17:12:41 -711.525551 3.198752 BFGS: 71 17:12:41 -712.127990 3.140531 BFGS: 72 17:12:41 -712.736905 3.082766 BFGS: 73 17:12:42 -713.337562 3.100504 BFGS: 74 17:12:42 -713.932652 3.084019 BFGS: 75 17:12:43 -714.532235 3.066864 BFGS: 76 17:12:44 -715.136426 3.049532 BFGS: 77 17:12:44 -715.745290 3.032413 BFGS: 78 17:12:45 -716.358848 3.015820 BFGS: 79 17:12:45 -716.977078 3.000016 BFGS: 80 17:12:46 -717.599916 2.985217 BFGS: 81 17:12:46 -718.227253 2.971609 BFGS: 82 17:12:47 -718.858935 2.959350 BFGS: 83 17:12:47 -719.494763 2.948583 BFGS: 84 17:12:48 -720.134512 2.939430 BFGS: 85 17:12:48 -720.777859 2.932012 BFGS: 86 17:12:49 -721.424494 2.926439 BFGS: 87 17:12:50 -722.074043 2.922812 BFGS: 88 17:12:51 -722.726096 2.921230 BFGS: 89 17:12:51 -723.380204 2.921789 BFGS: 90 17:12:52 -724.035886 2.924579 BFGS: 91 17:12:53 -724.692628 2.929684 BFGS: 92 17:12:53 -725.349193 2.919267 BFGS: 93 17:12:54 -725.999949 2.917448 BFGS: 94 17:12:55 -726.647827 2.922451 BFGS: 95 17:12:55 -727.292901 2.930637 BFGS: 96 17:12:56 -727.934815 2.941468 BFGS: 97 17:12:57 -728.573114 2.954750 BFGS: 98 17:12:57 -729.207314 2.970374 BFGS: 99 17:12:58 -729.836919 2.988251 BFGS: 100 17:12:59 -730.461442 3.008286 BFGS: 101 17:12:59 -731.080414 3.030370 BFGS: 102 17:13:00 -731.693386 3.054374 BFGS: 103 17:13:00 -732.299944 3.080148 BFGS: 104 17:13:01 -732.899710 3.107496 BFGS: 105 17:13:02 -733.492375 3.136188 BFGS: 106 17:13:02 -734.077649 3.166150 BFGS: 107 17:13:03 -734.655278 3.197127 BFGS: 108 17:13:04 -735.225051 3.228835 BFGS: 109 17:13:04 -735.786795 3.260928 BFGS: 110 17:13:05 -736.340201 3.290297 BFGS: 111 17:13:05 -736.884830 3.320693 BFGS: 112 17:13:06 -737.421354 3.351388 BFGS: 113 17:13:07 -737.949801 3.382002 BFGS: 114 17:13:07 -738.470240 3.412175 BFGS: 115 17:13:08 -738.982775 3.441574 BFGS: 116 17:13:08 -739.487542 3.469887 BFGS: 117 17:13:09 -739.984703 3.496829 BFGS: 118 17:13:10 -740.474442 3.522140 BFGS: 119 17:13:10 -740.956961 3.545588 BFGS: 120 17:13:11 -741.432473 3.566967 BFGS: 121 17:13:12 -741.901199 3.586101 BFGS: 122 17:13:12 -742.363364 3.602840 BFGS: 123 17:13:13 -742.819196 3.617062 BFGS: 124 17:13:14 -743.268915 3.628673 BFGS: 125 17:13:14 -743.712741 3.637604 BFGS: 126 17:13:15 -744.150881 3.643810 BFGS: 127 17:13:16 -744.583536 3.647271 BFGS: 128 17:13:17 -745.010893 3.647988 BFGS: 129 17:13:18 -745.433128 3.645983 BFGS: 130 17:13:18 -745.850405 3.641296 BFGS: 131 17:13:19 -746.262872 3.633983 BFGS: 132 17:13:20 -746.670666 3.624115 BFGS: 133 17:13:21 -747.073909 3.611775 BFGS: 134 17:13:22 -747.472711 3.597058 BFGS: 135 17:13:23 -747.867169 3.580068 BFGS: 136 17:13:24 -748.257368 3.560913 BFGS: 137 17:13:25 -748.643381 3.539711 BFGS: 138 17:13:25 -749.025273 3.516581 BFGS: 139 17:13:26 -749.400234 3.507584 BFGS: 140 17:13:27 -749.774271 3.494429 BFGS: 141 17:13:28 -750.145091 3.476492 BFGS: 142 17:13:29 -750.512588 3.454612 BFGS: 143 17:13:29 -750.876674 3.429474 BFGS: 144 17:13:30 -751.237276 3.401638 BFGS: 145 17:13:31 -751.594330 3.371561 BFGS: 146 17:13:32 -751.947783 3.339623 BFGS: 147 17:13:32 -752.297592 3.306134 BFGS: 148 17:13:33 -752.643717 3.271354 BFGS: 149 17:13:34 -752.986127 3.235500 BFGS: 150 17:13:34 -753.324795 3.198752 BFGS: 151 17:13:35 -753.659695 3.161262 BFGS: 152 17:13:35 -753.990808 3.123159 BFGS: 153 17:13:36 -754.318115 3.084553 BFGS: 154 17:13:37 -754.641601 3.045536 BFGS: 155 17:13:37 -754.961253 3.006188 BFGS: 156 17:13:38 -755.277058 2.966578 BFGS: 157 17:13:39 -755.589007 2.926764 BFGS: 158 17:13:39 -755.897092 2.886797 BFGS: 159 17:13:40 -756.201305 2.846720 BFGS: 160 17:13:40 -756.501643 2.806569 BFGS: 161 17:13:41 -756.798100 2.766378 BFGS: 162 17:13:42 -757.090676 2.726172 BFGS: 163 17:13:43 -757.379367 2.685976 BFGS: 164 17:13:43 -757.664175 2.645807 BFGS: 165 17:13:44 -757.945101 2.605682 BFGS: 166 17:13:44 -758.222146 2.565614 BFGS: 167 17:13:45 -758.495314 2.525614 BFGS: 168 17:13:46 -758.764610 2.485689 BFGS: 169 17:13:46 -759.030039 2.445845 BFGS: 170 17:13:47 -759.291606 2.406087 BFGS: 171 17:13:48 -759.549318 2.366417 BFGS: 172 17:13:48 -759.803184 2.326838 BFGS: 173 17:13:48 -760.053211 2.287349 BFGS: 174 17:13:49 -760.299408 2.247948 BFGS: 175 17:13:50 -760.541784 2.208636 BFGS: 176 17:13:50 -760.780350 2.169409 BFGS: 177 17:13:51 -761.015116 2.130265 BFGS: 178 17:13:52 -761.246093 2.091201 BFGS: 179 17:13:52 -761.473291 2.052212 BFGS: 180 17:13:53 -761.696724 2.013295 BFGS: 181 17:13:54 -761.916401 1.974447 BFGS: 182 17:13:54 -762.132337 1.936040 BFGS: 183 17:13:55 -762.344544 1.912196 BFGS: 184 17:13:56 -762.553035 1.888145 BFGS: 185 17:13:56 -762.757823 1.863896 BFGS: 186 17:13:57 -762.958923 1.839458 BFGS: 187 17:13:58 -763.156349 1.814837 BFGS: 188 17:13:58 -763.350115 1.790042 BFGS: 189 17:13:59 -763.540236 1.765079 BFGS: 190 17:14:00 -763.726729 1.739956 BFGS: 191 17:14:00 -763.909610 1.714678 BFGS: 192 17:14:01 -764.088896 1.689251 BFGS: 193 17:14:02 -764.264604 1.663684 BFGS: 194 17:14:03 -764.436752 1.637981 BFGS: 195 17:14:03 -764.605360 1.612149 BFGS: 196 17:14:04 -764.770447 1.586196 BFGS: 197 17:14:04 -764.932035 1.560128 BFGS: 198 17:14:05 -765.090145 1.533953 BFGS: 199 17:14:06 -765.244800 1.507678 BFGS: 200 17:14:06 -765.396023 1.481311 BFGS: 201 17:14:07 -765.543840 1.454861 BFGS: 202 17:14:07 -765.688277 1.428335 BFGS: 203 17:14:08 -765.829361 1.401744 BFGS: 204 17:14:09 -765.967122 1.375097 BFGS: 205 17:14:09 -766.101588 1.348403 BFGS: 206 17:14:10 -766.232792 1.321673 BFGS: 207 17:14:10 -766.360767 1.294917 BFGS: 208 17:14:11 -766.485546 1.268146 BFGS: 209 17:14:12 -766.607166 1.241372 BFGS: 210 17:14:12 -766.725664 1.214606 BFGS: 211 17:14:13 -766.841079 1.187859 BFGS: 212 17:14:13 -766.953450 1.161143 BFGS: 213 17:14:14 -767.062821 1.134469 BFGS: 214 17:14:14 -767.169233 1.107851 BFGS: 215 17:14:15 -767.272731 1.081300 BFGS: 216 17:14:15 -767.373362 1.054826 BFGS: 217 17:14:16 -767.471172 1.028442 BFGS: 218 17:14:16 -767.566210 1.002159 BFGS: 219 17:14:17 -767.658525 0.975987 BFGS: 220 17:14:18 -767.748168 0.949936 BFGS: 221 17:14:18 -767.835190 0.924017 BFGS: 222 17:14:19 -767.919644 0.898238 BFGS: 223 17:14:19 -768.001583 0.872608 BFGS: 224 17:14:20 -768.081060 0.847133 BFGS: 225 17:14:21 -768.158128 0.821820 BFGS: 226 17:14:21 -768.232843 0.796675 BFGS: 227 17:14:22 -768.305257 0.771702 BFGS: 228 17:14:23 -768.375426 0.746905 BFGS: 229 17:14:23 -768.443402 0.733888 BFGS: 230 17:14:24 -768.509239 0.731651 BFGS: 231 17:14:24 -768.572990 0.729279 BFGS: 232 17:14:25 -768.634707 0.726747 BFGS: 233 17:14:25 -768.694439 0.724028 BFGS: 234 17:14:26 -768.752237 0.721093 BFGS: 235 17:14:26 -768.808148 0.717913 BFGS: 236 17:14:27 -768.862221 0.714459 BFGS: 237 17:14:28 -768.914498 0.710700 BFGS: 238 17:14:28 -768.965025 0.706604 BFGS: 239 17:14:29 -769.013841 0.702140 BFGS: 240 17:14:29 -769.060987 0.697274 BFGS: 241 17:14:30 -769.106500 0.691974 BFGS: 242 17:14:30 -769.150415 0.686206 BFGS: 243 17:14:31 -769.192764 0.679936 BFGS: 244 17:14:32 -769.233579 0.673128 BFGS: 245 17:14:32 -769.272888 0.665747 BFGS: 246 17:14:33 -769.310718 0.657756 BFGS: 247 17:14:33 -769.347092 0.649789 BFGS: 248 17:14:34 -769.382034 0.649028 BFGS: 249 17:14:35 -769.415564 0.647644 BFGS: 250 17:14:35 -769.447701 0.645612 BFGS: 251 17:14:35 -769.478462 0.642905 BFGS: 252 17:14:36 -769.507863 0.639497 BFGS: 253 17:14:36 -769.535922 0.635361 BFGS: 254 17:14:37 -769.562653 0.630468 BFGS: 255 17:14:37 -769.747674 0.620365 BFGS: 256 17:14:38 -769.769533 0.614313 BFGS: 257 17:14:38 -769.790094 0.607061 BFGS: 258 17:14:39 -769.741972 0.591466 BFGS: 259 17:14:39 -769.759844 0.582108 BFGS: 260 17:14:39 -769.776645 0.571285 BFGS: 261 17:14:40 -769.792526 0.558888 BFGS: 262 17:14:41 -769.807710 0.544718 BFGS: 263 17:14:41 -769.822536 0.528440 BFGS: 264 17:14:42 -769.837567 0.509455 BFGS: 265 17:14:43 -769.853827 0.506843 BFGS: 266 17:14:43 -769.873459 0.516466 BFGS: 267 17:14:44 -769.902365 0.525970 BFGS: 268 17:14:45 -769.948707 0.531943 BFGS: 269 17:14:45 -770.004727 0.582152 BFGS: 270 17:14:46 -770.040903 0.611733 BFGS: 271 17:14:47 -770.073517 0.620744 BFGS: 272 17:14:48 -770.104497 0.616569 BFGS: 273 17:14:49 -770.134251 0.601632 BFGS: 274 17:14:49 -770.162776 0.576975 BFGS: 275 17:14:50 -770.189906 0.543144 BFGS: 276 17:14:50 -770.215398 0.500525 BFGS: 277 17:14:51 -770.238985 0.449504 BFGS: 278 17:14:51 -770.260399 0.390550 BFGS: 279 17:14:52 -770.279392 0.324284 BFGS: 280 17:14:53 -770.295751 0.251530 BFGS: 281 17:14:55 -770.309314 0.174721 BFGS: 282 17:14:56 -770.319989 0.119845 BFGS: 283 17:14:56 -770.327791 0.095027 BFGS: 284 17:14:58 -770.332956 0.085337 BFGS: 285 17:14:59 -770.335997 0.117653 BFGS: 286 17:14:59 -770.338915 0.117905 BFGS: 287 17:15:01 -770.345494 0.052718 BFGS: 288 17:15:01 -770.349402 0.032674 BFGS: 289 17:15:02 -770.350984 0.076227 BFGS: 290 17:15:03 -770.351381 0.065964 BFGS: 291 17:15:04 -770.351576 0.034959 BFGS: 292 17:15:05 -770.351708 0.007801 BFGS: 293 17:15:05 -770.351769 0.000570 BFGS: 294 17:15:06 -770.351781 0.000506 BFGS: 295 17:15:06 -770.351782 0.000143 BFGS: 296 17:15:07 -770.351781 0.000019 BFGS: 297 17:15:07 -770.351781 0.000013 BFGS: 298 17:15:08 -770.351781 0.000002 BFGS: 299 17:15:08 -770.351781 0.000000 BFGS: 300 17:15:09 -770.351781 0.000000 Minimization converged after 300 steps. Maximum force component: 3.051198716625655e-10 eV/Angstrom Maximum stress component: 2.0685074096488765e-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 0.00000000e+00 0.00000000e+00] [2.19368987e-01 5.00000000e-01 5.00000000e-01] [7.19368987e-01 5.00000000e-01 0.00000000e+00] [2.80631013e-01 0.00000000e+00 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 3.42450635e-33] [1.00000000e+00 0.00000000e+00 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 0.00000000e+00 0.00000000e+00] [7.19368987e-01 0.00000000e+00 5.00000000e-01] [2.80631013e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 2.80631013e-01 5.00000000e-01] [5.00000000e-01 7.19368987e-01 4.89215192e-34] [1.00000000e+00 2.19368987e-01 5.87058231e-33] [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 8.13320257e-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([[12.59767872565568, -1.0632301014960853e-31, 2.611309640632137e-32], [3.5395905597213253e-32, 12.59767872565568, -1.6528943490516623e-17], [-1.9941224893922318e-32, -1.6528943490516614e-17, 12.59767872565568]]) forces = [[ 2.46674490e-10 3.31260541e-30 8.28151354e-31] [-2.46674490e-10 -3.31260541e-30 -1.24222703e-30] [-2.46674490e-10 -1.65630271e-30 -5.11317005e-43] [ 2.46674490e-10 -2.08190532e-42 5.11319179e-43] [-2.97616893e-31 2.46674490e-10 -3.22824229e-28] [-2.07037838e-31 -2.46674490e-10 3.18994029e-28] [ 4.14075677e-31 -2.46674490e-10 3.23652380e-28] [ 6.93085381e-43 2.46674490e-10 -3.23755899e-28] [-7.03928651e-30 -3.22099597e-28 2.46674490e-10] [-3.31260541e-30 3.24409362e-28 -2.46674490e-10] [ 1.69512230e-30 3.22203115e-28 -2.46674490e-10] [-8.28151354e-31 -3.23962937e-28 2.46674490e-10] [-3.31260541e-30 2.46674490e-10 -3.27172024e-28] [ 4.14075677e-31 -2.46674490e-10 3.21789040e-28] [-4.96890812e-30 -2.46674490e-10 3.23238305e-28] [ 1.07659676e-29 2.46674490e-10 -3.25826278e-28] [ 2.46674490e-10 -3.51964325e-30 4.96890812e-30] [-2.46674490e-10 -8.28151354e-31 1.82193298e-29] [-2.46674490e-10 -4.14075677e-31 -4.96890812e-30] [ 2.46674490e-10 -2.97616893e-31 -1.96685946e-29] [-1.34574595e-30 3.12886413e-28 -2.46674490e-10] [-2.48445406e-30 -3.38559105e-28 2.46674490e-10] [-4.39955407e-31 -3.28051934e-28 2.46674490e-10] [ 8.28151354e-31 3.17027169e-28 -2.46674490e-10] [ 2.46674490e-10 -8.28151354e-31 5.43474326e-31] [-2.46674490e-10 1.44926487e-30 9.31670273e-31] [-2.46674490e-10 2.08190667e-42 -1.03518919e-30] [ 2.46674490e-10 -3.72668109e-30 5.11324068e-43] [ 1.65630271e-30 2.46674490e-10 -3.21996078e-28] [ 2.07037838e-30 -2.46674490e-10 3.21996078e-28] [ 4.14075677e-31 -2.46674490e-10 3.17855321e-28] [-2.07037838e-31 2.46674490e-10 -3.26964986e-28] [ 2.46674490e-10 -1.77923142e-30 -3.12627136e-29] [-2.46674490e-10 1.44926487e-30 -1.65630271e-29] [-2.46674490e-10 -3.83020001e-30 -4.14075677e-30] [ 2.46674490e-10 1.24222703e-30 7.45336218e-30] [ 4.55483244e-30 3.26136834e-28 -2.46674490e-10] [-2.07037838e-30 -3.26136834e-28 2.46674490e-10] [-1.37162568e-30 -3.19822180e-28 2.46674490e-10] [ 6.21113515e-31 3.28621288e-28 -2.46674490e-10] [-3.90468084e-43 -3.22617191e-28 2.46674490e-10] [ 8.28151354e-31 3.23652380e-28 -2.46674490e-10] [-1.65630271e-30 3.21789040e-28 -2.46674490e-10] [-6.62521083e-30 -3.23238305e-28 2.46674490e-10] [ 5.79705948e-30 2.46674490e-10 -3.20960888e-28] [ 6.62521083e-30 -2.46674490e-10 3.26964986e-28] [-1.51137622e-29 -2.46674490e-10 3.13533406e-28] [ 4.96890812e-30 2.46674490e-10 -3.21996078e-28] [ 2.69149190e-30 -3.05119872e-10 3.05119872e-10] [ 1.01448541e-29 3.05119872e-10 3.05119872e-10] [ 1.65630271e-29 -3.05119872e-10 -3.05119872e-10] [-9.31670273e-30 3.05119872e-10 -3.05119872e-10] [ 3.05119872e-10 3.97023776e-28 -3.05119872e-10] [ 3.05119872e-10 -4.13586803e-28 3.05119872e-10] [-3.05119872e-10 4.04477138e-28 -3.05119872e-10] [-3.05119872e-10 -3.98266003e-28 3.05119872e-10] [-3.05119872e-10 3.05119872e-10 -4.10274198e-28] [ 3.05119872e-10 3.05119872e-10 -4.06961592e-28] [-3.05119872e-10 -3.05119872e-10 3.99999945e-28] [ 3.05119872e-10 -3.05119872e-10 4.20004976e-28] [ 1.07659676e-29 -3.05119872e-10 3.05119872e-10] [-1.60454325e-29 3.05119872e-10 3.05119872e-10] [ 1.32504217e-29 -3.05119872e-10 -3.05119872e-10] [-4.96890812e-30 3.05119872e-10 -3.05119872e-10] [ 3.05119872e-10 3.99922306e-28 -3.05119872e-10] [ 3.05119872e-10 -3.92883019e-28 3.05119872e-10] [-3.05119872e-10 4.02406760e-28 -3.05119872e-10] [-3.05119872e-10 -3.90398565e-28 3.05119872e-10] [-3.05119872e-10 3.05119872e-10 -3.89570414e-28] [ 3.05119872e-10 3.05119872e-10 -4.00336382e-28] [-3.05119872e-10 -3.05119872e-10 4.06961592e-28] [ 3.05119872e-10 -3.05119872e-10 4.01992684e-28] [ 6.62521083e-30 -3.05119872e-10 3.05119872e-10] [-6.62521083e-30 3.05119872e-10 3.05119872e-10] [ 3.31260541e-30 -3.05119872e-10 -3.05119872e-10] [-3.72668109e-30 3.05119872e-10 -3.05119872e-10] [ 3.05119872e-10 4.03648987e-28 -3.05119872e-10] [ 3.05119872e-10 -4.01992684e-28 3.05119872e-10] [-3.05119872e-10 3.98887117e-28 -3.05119872e-10] [-3.05119872e-10 -4.05305290e-28 3.05119872e-10] [-3.05119872e-10 3.05119872e-10 -4.07479187e-28] [ 3.05119872e-10 3.05119872e-10 -4.18555711e-28] [-3.05119872e-10 -3.05119872e-10 4.00336382e-28] [ 3.05119872e-10 -3.05119872e-10 4.05305290e-28] [-3.31260541e-30 -3.05119872e-10 3.05119872e-10] [ 3.31260541e-30 3.05119872e-10 3.05119872e-10] [ 1.15941190e-29 -3.05119872e-10 -3.05119872e-10] [ 1.65630271e-30 3.05119872e-10 -3.05119872e-10] [ 3.05119872e-10 4.03804265e-28 -3.05119872e-10] [ 3.05119872e-10 -3.99870546e-28 3.05119872e-10] [-3.05119872e-10 4.06961592e-28 -3.05119872e-10] [-3.05119872e-10 -4.13586803e-28 3.05119872e-10] [-3.05119872e-10 3.05119872e-10 -3.91330236e-28] [ 3.05119872e-10 3.05119872e-10 -3.98680079e-28] [-3.05119872e-10 -3.05119872e-10 3.87085960e-28] [ 3.05119872e-10 -3.05119872e-10 4.04891214e-28] [ 4.05830721e-43 9.23886908e-11 -9.23886908e-11] [-4.96890812e-30 -9.23886908e-11 -9.23886908e-11] [ 1.32504217e-29 9.23886908e-11 9.23886908e-11] [-3.31260541e-30 -9.23886908e-11 9.23886908e-11] [-9.23886908e-11 -1.28983668e-28 9.23886908e-11] [-9.23886908e-11 1.07141176e-28 -9.23886908e-11] [ 9.23886908e-11 -1.12110084e-28 9.23886908e-11] [ 9.23886908e-11 1.27016808e-28 -9.23886908e-11] [ 9.23886908e-11 -9.23886908e-11 1.24532354e-28] [-9.23886908e-11 -9.23886908e-11 1.34470170e-28] [ 9.23886908e-11 9.23886908e-11 -1.46064289e-28] [-9.23886908e-11 9.23886908e-11 -1.05174316e-28] [-5.56252442e-30 9.23886908e-11 -9.23886908e-11] [ 1.82193298e-29 -9.23886908e-11 -9.23886908e-11] [-3.31260541e-30 9.23886908e-11 9.23886908e-11] [-3.31260541e-30 -9.23886908e-11 9.23886908e-11] [-9.23886908e-11 -1.11281933e-28 9.23886908e-11] [-9.23886908e-11 1.21219749e-28 -9.23886908e-11] [ 9.23886908e-11 -1.04656722e-28 9.23886908e-11] [ 9.23886908e-11 1.07969327e-28 -9.23886908e-11] [ 9.23886908e-11 -9.23886908e-11 1.37782776e-28] [-9.23886908e-11 -9.23886908e-11 1.23911241e-28] [ 9.23886908e-11 9.23886908e-11 -1.16250841e-28] [-9.23886908e-11 9.23886908e-11 -1.19563446e-28] [ 4.05830721e-43 9.23886908e-11 -9.23886908e-11] [-6.62521083e-30 -9.23886908e-11 -9.23886908e-11] [ 1.57348757e-29 9.23886908e-11 9.23886908e-11] [-2.00826703e-29 -9.23886908e-11 9.23886908e-11] [-9.23886908e-11 -1.21219749e-28 9.23886908e-11] [-9.23886908e-11 1.06313024e-28 -9.23886908e-11] [ 9.23886908e-11 -1.24454715e-28 9.23886908e-11] [ 9.23886908e-11 1.17078992e-28 -9.23886908e-11] [ 9.23886908e-11 -9.23886908e-11 1.30122376e-28] [-9.23886908e-11 -9.23886908e-11 1.00515965e-28] [ 9.23886908e-11 9.23886908e-11 -1.14594538e-28] [-9.23886908e-11 9.23886908e-11 -1.41095381e-28] [ 7.03928651e-30 9.23886908e-11 -9.23886908e-11] [ 1.44926487e-30 -9.23886908e-11 -9.23886908e-11] [ 6.41817299e-30 9.23886908e-11 9.23886908e-11] [-7.45336218e-30 -9.23886908e-11 9.23886908e-11] [-9.23886908e-11 -1.06313024e-28 9.23886908e-11] [-9.23886908e-11 1.25350801e-28 -9.23886908e-11] [ 9.23886908e-11 -1.08797478e-28 9.23886908e-11] [ 9.23886908e-11 1.04656722e-28 -9.23886908e-11] [ 9.23886908e-11 -9.23886908e-11 1.11281933e-28] [-9.23886908e-11 -9.23886908e-11 1.17907143e-28] [ 9.23886908e-11 9.23886908e-11 -1.04656722e-28] [-9.23886908e-11 9.23886908e-11 -1.16250841e-28]] stress = [ 2.06850741e-11 2.06850741e-11 2.06850741e-11 6.61392065e-28 -3.31381392e-33 -6.00075109e-50] energy per atom = -5.253658523636699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0