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 14:50:36 -637.932855 11.8557 BFGS: 1 14:50:36 -649.306334 10.5029 BFGS: 2 14:50:37 -654.287829 6.5772 BFGS: 3 14:50:37 -657.116840 5.1501 BFGS: 4 14:50:38 -659.922189 4.4950 BFGS: 5 14:50:39 -662.692640 3.9240 BFGS: 6 14:50:39 -664.747623 3.4706 BFGS: 7 14:50:40 -667.275417 2.9855 BFGS: 8 14:50:41 -669.597440 2.7663 BFGS: 9 14:50:41 -672.004160 2.9321 BFGS: 10 14:50:42 -674.342416 2.9831 BFGS: 11 14:50:43 -676.347529 2.4996 BFGS: 12 14:50:43 -677.739141 2.3788 BFGS: 13 14:50:44 -678.793634 3.1271 BFGS: 14 14:50:45 -679.569715 3.7720 BFGS: 15 14:50:45 -680.191280 4.2358 BFGS: 16 14:50:46 -680.765071 4.5780 BFGS: 17 14:50:47 -681.322236 4.8403 BFGS: 18 14:50:47 -681.876056 5.0519 BFGS: 19 14:50:48 -682.430212 5.2300 BFGS: 20 14:50:48 -682.986843 5.3855 BFGS: 21 14:50:49 -683.546158 5.5257 BFGS: 22 14:50:50 -684.108467 5.6560 BFGS: 23 14:50:50 -684.673020 5.7818 BFGS: 24 14:50:51 -685.241793 5.8987 BFGS: 25 14:50:51 -685.816346 6.0042 BFGS: 26 14:50:52 -686.398579 6.1142 BFGS: 27 14:50:53 -686.987950 6.1949 BFGS: 28 14:50:53 -687.585670 6.2595 BFGS: 29 14:50:54 -688.189529 6.3125 BFGS: 30 14:50:54 -688.801332 6.3469 BFGS: 31 14:50:55 -689.418098 6.3670 BFGS: 32 14:50:56 -690.040797 6.3637 BFGS: 33 14:50:56 -690.665167 6.3413 BFGS: 34 14:50:57 -691.290891 6.2897 BFGS: 35 14:50:58 -691.908771 6.2248 BFGS: 36 14:50:58 -692.527395 6.1084 BFGS: 37 14:50:59 -693.128933 5.9827 BFGS: 38 14:50:59 -693.726766 5.8089 BFGS: 39 14:51:00 -694.306762 5.6270 BFGS: 40 14:51:01 -694.879056 5.4264 BFGS: 41 14:51:01 -695.439065 5.2291 BFGS: 42 14:51:02 -695.992754 5.0376 BFGS: 43 14:51:02 -696.540260 4.8601 BFGS: 44 14:51:03 -697.084561 4.6982 BFGS: 45 14:51:04 -697.626563 4.5529 BFGS: 46 14:51:04 -698.167565 4.4234 BFGS: 47 14:51:05 -698.708171 4.3081 BFGS: 48 14:51:06 -699.248915 4.2054 BFGS: 49 14:51:06 -699.790105 4.1133 BFGS: 50 14:51:07 -700.331965 4.0302 BFGS: 51 14:51:08 -700.874635 3.9542 BFGS: 52 14:51:08 -701.404137 3.8955 BFGS: 53 14:51:09 -701.916484 3.8575 BFGS: 54 14:51:09 -702.431124 3.8143 BFGS: 55 14:51:10 -702.930532 3.7360 BFGS: 56 14:51:11 -703.521021 3.8079 BFGS: 57 14:51:11 -704.075710 3.8035 BFGS: 58 14:51:12 -704.632271 3.7906 BFGS: 59 14:51:12 -705.188787 3.7653 BFGS: 60 14:51:13 -705.745778 3.7303 BFGS: 61 14:51:14 -706.307800 3.6879 BFGS: 62 14:51:14 -706.875684 3.6448 BFGS: 63 14:51:15 -707.445326 3.5964 BFGS: 64 14:51:15 -708.017241 3.5442 BFGS: 65 14:51:16 -708.591944 3.4892 BFGS: 66 14:51:16 -709.169953 3.4324 BFGS: 67 14:51:17 -709.751790 3.3745 BFGS: 68 14:51:17 -710.337982 3.3160 BFGS: 69 14:51:18 -710.929059 3.2573 BFGS: 70 14:51:19 -711.525551 3.1988 BFGS: 71 14:51:20 -712.127990 3.1405 BFGS: 72 14:51:20 -712.736905 3.0828 BFGS: 73 14:51:21 -713.337562 3.1005 BFGS: 74 14:51:22 -713.932652 3.0840 BFGS: 75 14:51:22 -714.532235 3.0669 BFGS: 76 14:51:23 -715.136426 3.0495 BFGS: 77 14:51:24 -715.745290 3.0324 BFGS: 78 14:51:24 -716.358848 3.0158 BFGS: 79 14:51:25 -716.977078 3.0000 BFGS: 80 14:51:26 -717.599916 2.9852 BFGS: 81 14:51:26 -718.227253 2.9716 BFGS: 82 14:51:27 -718.858935 2.9594 BFGS: 83 14:51:27 -719.494763 2.9486 BFGS: 84 14:51:28 -720.134512 2.9394 BFGS: 85 14:51:29 -720.777859 2.9320 BFGS: 86 14:51:29 -721.424494 2.9264 BFGS: 87 14:51:30 -722.074043 2.9228 BFGS: 88 14:51:31 -722.726096 2.9212 BFGS: 89 14:51:31 -723.380204 2.9218 BFGS: 90 14:51:32 -724.035886 2.9246 BFGS: 91 14:51:33 -724.692628 2.9297 BFGS: 92 14:51:33 -725.349193 2.9193 BFGS: 93 14:51:34 -725.999949 2.9174 BFGS: 94 14:51:35 -726.647827 2.9225 BFGS: 95 14:51:35 -727.292901 2.9306 BFGS: 96 14:51:36 -727.934815 2.9415 BFGS: 97 14:51:37 -728.573114 2.9548 BFGS: 98 14:51:37 -729.207313 2.9704 BFGS: 99 14:51:38 -729.836919 2.9883 BFGS: 100 14:51:39 -730.461442 3.0083 BFGS: 101 14:51:39 -731.080414 3.0304 BFGS: 102 14:51:39 -731.693386 3.0544 BFGS: 103 14:51:39 -732.299944 3.0801 BFGS: 104 14:51:39 -732.899709 3.1075 BFGS: 105 14:51:40 -733.492375 3.1362 BFGS: 106 14:51:40 -734.077649 3.1661 BFGS: 107 14:51:40 -734.655278 3.1971 BFGS: 108 14:51:40 -735.225051 3.2288 BFGS: 109 14:51:41 -735.786794 3.2609 BFGS: 110 14:51:41 -736.340201 3.2903 BFGS: 111 14:51:41 -736.884830 3.3207 BFGS: 112 14:51:41 -737.421354 3.3514 BFGS: 113 14:51:42 -737.949801 3.3820 BFGS: 114 14:51:42 -738.470240 3.4122 BFGS: 115 14:51:42 -738.982775 3.4416 BFGS: 116 14:51:42 -739.487542 3.4699 BFGS: 117 14:51:42 -739.984703 3.4968 BFGS: 118 14:51:43 -740.474442 3.5221 BFGS: 119 14:51:43 -740.956961 3.5456 BFGS: 120 14:51:43 -741.432472 3.5670 BFGS: 121 14:51:43 -741.901198 3.5861 BFGS: 122 14:51:43 -742.363364 3.6028 BFGS: 123 14:51:44 -742.819196 3.6171 BFGS: 124 14:51:44 -743.268915 3.6287 BFGS: 125 14:51:44 -743.712741 3.6376 BFGS: 126 14:51:44 -744.150881 3.6438 BFGS: 127 14:51:44 -744.583536 3.6473 BFGS: 128 14:51:45 -745.010893 3.6480 BFGS: 129 14:51:45 -745.433128 3.6460 BFGS: 130 14:51:45 -745.850405 3.6413 BFGS: 131 14:51:45 -746.262872 3.6340 BFGS: 132 14:51:45 -746.670666 3.6241 BFGS: 133 14:51:46 -747.073909 3.6118 BFGS: 134 14:51:46 -747.472711 3.5971 BFGS: 135 14:51:46 -747.867169 3.5801 BFGS: 136 14:51:46 -748.257367 3.5609 BFGS: 137 14:51:46 -748.643381 3.5397 BFGS: 138 14:51:47 -749.025272 3.5166 BFGS: 139 14:51:47 -749.400234 3.5076 BFGS: 140 14:51:47 -749.774271 3.4944 BFGS: 141 14:51:47 -750.145090 3.4765 BFGS: 142 14:51:47 -750.512587 3.4546 BFGS: 143 14:51:47 -750.876674 3.4295 BFGS: 144 14:51:48 -751.237275 3.4016 BFGS: 145 14:51:48 -751.594329 3.3716 BFGS: 146 14:51:48 -751.947783 3.3396 BFGS: 147 14:51:48 -752.297591 3.3061 BFGS: 148 14:51:49 -752.643717 3.2714 BFGS: 149 14:51:49 -752.986127 3.2355 BFGS: 150 14:51:49 -753.324795 3.1988 BFGS: 151 14:51:49 -753.659695 3.1613 BFGS: 152 14:51:49 -753.990808 3.1232 BFGS: 153 14:51:50 -754.318115 3.0846 BFGS: 154 14:51:50 -754.641601 3.0455 BFGS: 155 14:51:51 -754.961253 3.0062 BFGS: 156 14:51:51 -755.277058 2.9666 BFGS: 157 14:51:52 -755.589007 2.9268 BFGS: 158 14:51:52 -755.897091 2.8868 BFGS: 159 14:51:53 -756.201305 2.8467 BFGS: 160 14:51:54 -756.501643 2.8066 BFGS: 161 14:51:54 -756.798100 2.7664 BFGS: 162 14:51:55 -757.090675 2.7262 BFGS: 163 14:51:56 -757.379367 2.6860 BFGS: 164 14:51:56 -757.664175 2.6458 BFGS: 165 14:51:57 -757.945100 2.6057 BFGS: 166 14:51:57 -758.222146 2.5656 BFGS: 167 14:51:58 -758.495314 2.5256 BFGS: 168 14:51:58 -758.764610 2.4857 BFGS: 169 14:51:59 -759.030038 2.4458 BFGS: 170 14:51:59 -759.291606 2.4061 BFGS: 171 14:51:59 -759.549318 2.3664 BFGS: 172 14:52:00 -759.803184 2.3268 BFGS: 173 14:52:00 -760.053211 2.2873 BFGS: 174 14:52:01 -760.299408 2.2479 BFGS: 175 14:52:02 -760.541784 2.2086 BFGS: 176 14:52:02 -760.780350 2.1694 BFGS: 177 14:52:03 -761.015116 2.1303 BFGS: 178 14:52:03 -761.246093 2.0912 BFGS: 179 14:52:04 -761.473291 2.0522 BFGS: 180 14:52:04 -761.696723 2.0133 BFGS: 181 14:52:05 -761.916401 1.9744 BFGS: 182 14:52:05 -762.132337 1.9360 BFGS: 183 14:52:06 -762.344544 1.9122 BFGS: 184 14:52:07 -762.553035 1.8881 BFGS: 185 14:52:07 -762.757823 1.8639 BFGS: 186 14:52:08 -762.958923 1.8395 BFGS: 187 14:52:08 -763.156348 1.8148 BFGS: 188 14:52:09 -763.350114 1.7900 BFGS: 189 14:52:09 -763.540236 1.7651 BFGS: 190 14:52:10 -763.726729 1.7400 BFGS: 191 14:52:10 -763.909610 1.7147 BFGS: 192 14:52:11 -764.088896 1.6893 BFGS: 193 14:52:11 -764.264603 1.6637 BFGS: 194 14:52:11 -764.436752 1.6380 BFGS: 195 14:52:12 -764.605360 1.6121 BFGS: 196 14:52:12 -764.770447 1.5862 BFGS: 197 14:52:12 -764.932035 1.5601 BFGS: 198 14:52:13 -765.090145 1.5340 BFGS: 199 14:52:13 -765.244800 1.5077 BFGS: 200 14:52:14 -765.396023 1.4813 BFGS: 201 14:52:14 -765.543840 1.4549 BFGS: 202 14:52:15 -765.688277 1.4283 BFGS: 203 14:52:15 -765.829361 1.4017 BFGS: 204 14:52:16 -765.967122 1.3751 BFGS: 205 14:52:16 -766.101588 1.3484 BFGS: 206 14:52:17 -766.232792 1.3217 BFGS: 207 14:52:18 -766.360767 1.2949 BFGS: 208 14:52:18 -766.485546 1.2681 BFGS: 209 14:52:19 -766.607166 1.2414 BFGS: 210 14:52:19 -766.725664 1.2146 BFGS: 211 14:52:20 -766.841079 1.1879 BFGS: 212 14:52:20 -766.953450 1.1611 BFGS: 213 14:52:21 -767.062821 1.1345 BFGS: 214 14:52:21 -767.169233 1.1079 BFGS: 215 14:52:22 -767.272731 1.0813 BFGS: 216 14:52:22 -767.373362 1.0548 BFGS: 217 14:52:23 -767.471172 1.0284 BFGS: 218 14:52:24 -767.566210 1.0022 BFGS: 219 14:52:24 -767.658525 0.9760 BFGS: 220 14:52:25 -767.748168 0.9499 BFGS: 221 14:52:25 -767.835190 0.9240 BFGS: 222 14:52:25 -767.919644 0.8982 BFGS: 223 14:52:26 -768.001583 0.8726 BFGS: 224 14:52:26 -768.081059 0.8471 BFGS: 225 14:52:27 -768.158128 0.8218 BFGS: 226 14:52:27 -768.232842 0.7967 BFGS: 227 14:52:28 -768.305257 0.7717 BFGS: 228 14:52:29 -768.375425 0.7469 BFGS: 229 14:52:29 -768.443402 0.7339 BFGS: 230 14:52:30 -768.509239 0.7317 BFGS: 231 14:52:30 -768.572990 0.7293 BFGS: 232 14:52:31 -768.634706 0.7267 BFGS: 233 14:52:31 -768.694439 0.7240 BFGS: 234 14:52:32 -768.752237 0.7211 BFGS: 235 14:52:32 -768.808148 0.7179 BFGS: 236 14:52:32 -768.862220 0.7145 BFGS: 237 14:52:33 -768.914498 0.7107 BFGS: 238 14:52:33 -768.965024 0.7066 BFGS: 239 14:52:33 -769.013841 0.7021 BFGS: 240 14:52:33 -769.060987 0.6973 BFGS: 241 14:52:33 -769.106500 0.6920 BFGS: 242 14:52:34 -769.150414 0.6862 BFGS: 243 14:52:34 -769.192764 0.6799 BFGS: 244 14:52:34 -769.233579 0.6731 BFGS: 245 14:52:34 -769.272888 0.6657 BFGS: 246 14:52:34 -769.310718 0.6578 BFGS: 247 14:52:35 -769.347092 0.6498 BFGS: 248 14:52:35 -769.382034 0.6490 BFGS: 249 14:52:35 -769.415564 0.6476 BFGS: 250 14:52:35 -769.447700 0.6456 BFGS: 251 14:52:35 -769.478461 0.6429 BFGS: 252 14:52:36 -769.507863 0.6395 BFGS: 253 14:52:36 -769.535922 0.6354 BFGS: 254 14:52:36 -769.562653 0.6305 BFGS: 255 14:52:37 -769.747673 0.6204 BFGS: 256 14:52:37 -769.769533 0.6143 BFGS: 257 14:52:38 -769.790094 0.6071 BFGS: 258 14:52:38 -769.741971 0.5915 BFGS: 259 14:52:39 -769.759844 0.5821 BFGS: 260 14:52:39 -769.776645 0.5713 BFGS: 261 14:52:40 -769.792526 0.5589 BFGS: 262 14:52:40 -769.807710 0.5447 BFGS: 263 14:52:41 -769.822536 0.5284 BFGS: 264 14:52:41 -769.837567 0.5095 BFGS: 265 14:52:41 -769.853827 0.5068 BFGS: 266 14:52:42 -769.873459 0.5165 BFGS: 267 14:52:43 -769.902364 0.5260 BFGS: 268 14:52:43 -769.948707 0.5319 BFGS: 269 14:52:44 -770.004727 0.5822 BFGS: 270 14:52:44 -770.040903 0.6117 BFGS: 271 14:52:45 -770.073517 0.6207 BFGS: 272 14:52:45 -770.104497 0.6166 BFGS: 273 14:52:45 -770.134251 0.6016 BFGS: 274 14:52:46 -770.162776 0.5770 BFGS: 275 14:52:46 -770.189905 0.5431 BFGS: 276 14:52:47 -770.215398 0.5005 BFGS: 277 14:52:48 -770.238985 0.4495 BFGS: 278 14:52:48 -770.260399 0.3906 BFGS: 279 14:52:49 -770.279392 0.3243 BFGS: 280 14:52:49 -770.295750 0.2515 BFGS: 281 14:52:50 -770.309314 0.1747 BFGS: 282 14:52:50 -770.319989 0.1198 BFGS: 283 14:52:51 -770.327791 0.0950 BFGS: 284 14:52:51 -770.332956 0.0853 BFGS: 285 14:52:52 -770.335997 0.1177 BFGS: 286 14:52:53 -770.338915 0.1179 BFGS: 287 14:52:53 -770.345494 0.0527 BFGS: 288 14:52:54 -770.349402 0.0327 BFGS: 289 14:52:54 -770.350984 0.0762 BFGS: 290 14:52:55 -770.351381 0.0660 BFGS: 291 14:52:55 -770.351576 0.0350 BFGS: 292 14:52:55 -770.351708 0.0078 BFGS: 293 14:52:56 -770.351769 0.0006 BFGS: 294 14:52:57 -770.351781 0.0005 BFGS: 295 14:52:57 -770.351782 0.0001 BFGS: 296 14:52:58 -770.351781 0.0000 BFGS: 297 14:52:58 -770.351781 0.0000 BFGS: 298 14:52:59 -770.351781 0.0000 BFGS: 299 14:52:59 -770.351781 0.0000 BFGS: 300 14:53:00 -770.351781 0.0000 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