element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_mP56_14_4e_8e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3463', '0.79224545', '0.80894681', '137.4248', '0.82594467', '0.57750469', '0.75248132', '0.67138639', '0.57911265', '0.26329253', '0.39185971', '0.7165206', '0.32337901', '0.88492123', '0.945726', '0.67496883', '0.87944367', '0.69635945', '0.34493275', '0.93851189', '0.6233752', '0.64469438', '0.046672054', '0.86789107', '0.64450188', '0.18681294', '0.62508968', '0.69812616', '0.59647375', '0.54285851', '0.42303177', '0.28628268', '0.50589687', '0.15042073', '0.47775484', '0.2846303', '0.35849665', '0.45430688', '0.40749542', '0.093536977', '0.020131565', '0.70381202', '0.59020754', '0.45555097', '0.43028788', '0.25978851'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17405533 0.57750469 0.07346335] [0.32861361 0.57911265 0.40809386] [0.60814029 0.7165206 0.0684807 ] [0.11507877 0.945726 0.2099524 ] [0.12055633 0.69635945 0.53451092] [0.06148811 0.6233752 0.29381751] [0.95332795 0.86789107 0.40217017] [0.81318706 0.62508968 0.48868678] [0.40352625 0.54285851 0.17344198] [0.71371732 0.50589687 0.13586195] [0.52224516 0.2846303 0.11925819] [0.54569312 0.40749542 0.3607699 ] [0.97986843 0.70381202 0.42992402] [0.54444903 0.43028788 0.19576246]] spacegroup = 14 cell = [[8.4009, 0, 0], [0, 9.7813, 0], [1.0649868886538, 0, 9.9305568412348]] ========================================= Step Time Energy fmax BFGS: 0 16:11:32 -373.820312 1.172690 BFGS: 1 16:11:33 -374.248157 0.782102 BFGS: 2 16:11:34 -374.533881 0.561019 BFGS: 3 16:11:35 -374.637035 0.487671 BFGS: 4 16:11:35 -374.875892 0.510034 BFGS: 5 16:11:36 -374.978134 0.514885 BFGS: 6 16:11:37 -375.016111 0.535869 BFGS: 7 16:11:37 -375.128871 0.558144 BFGS: 8 16:11:38 -375.222271 0.667358 BFGS: 9 16:11:38 -375.318973 0.688618 BFGS: 10 16:11:39 -375.451686 0.593828 BFGS: 11 16:11:39 -375.548464 0.978975 BFGS: 12 16:11:40 -375.711571 0.869504 BFGS: 13 16:11:40 -375.801062 1.036535 BFGS: 14 16:11:41 -375.952248 0.793054 BFGS: 15 16:11:41 -376.089416 0.488852 BFGS: 16 16:11:42 -376.161664 0.363266 BFGS: 17 16:11:42 -376.214920 0.271581 BFGS: 18 16:11:43 -376.252691 0.272105 BFGS: 19 16:11:44 -376.320023 0.291593 BFGS: 20 16:11:44 -376.353940 0.311282 BFGS: 21 16:11:45 -376.383775 0.292337 BFGS: 22 16:11:45 -376.424139 0.235398 BFGS: 23 16:11:46 -376.449298 0.206037 BFGS: 24 16:11:47 -376.477010 0.224554 BFGS: 25 16:11:48 -376.504077 0.229155 BFGS: 26 16:11:50 -376.529258 0.209164 BFGS: 27 16:11:51 -376.550751 0.221660 BFGS: 28 16:11:53 -376.569653 0.213979 BFGS: 29 16:11:55 -376.586606 0.198760 BFGS: 30 16:11:56 -376.602693 0.182311 BFGS: 31 16:11:58 -376.618280 0.171618 BFGS: 32 16:11:58 -376.633937 0.152666 BFGS: 33 16:11:59 -376.647263 0.137972 BFGS: 34 16:11:59 -376.655713 0.115746 BFGS: 35 16:12:00 -376.667018 0.148136 BFGS: 36 16:12:01 -376.677348 0.187966 BFGS: 37 16:12:01 -376.692182 0.176534 BFGS: 38 16:12:02 -376.744711 0.139254 BFGS: 39 16:12:03 -376.752629 0.137635 BFGS: 40 16:12:03 -376.761528 0.121454 BFGS: 41 16:12:03 -376.772246 0.168585 BFGS: 42 16:12:04 -376.782453 0.208578 BFGS: 43 16:12:05 -376.792524 0.162671 BFGS: 44 16:12:06 -376.800125 0.110216 BFGS: 45 16:12:06 -376.803652 0.104596 BFGS: 46 16:12:07 -376.807987 0.099181 BFGS: 47 16:12:07 -376.813688 0.110935 BFGS: 48 16:12:08 -376.820354 0.104275 BFGS: 49 16:12:08 -376.825405 0.095815 BFGS: 50 16:12:09 -376.830351 0.094739 BFGS: 51 16:12:09 -376.835464 0.098137 BFGS: 52 16:12:09 -376.842217 0.117810 BFGS: 53 16:12:10 -376.851982 0.140008 BFGS: 54 16:12:10 -376.866190 0.165385 BFGS: 55 16:12:11 -376.885296 0.190529 BFGS: 56 16:12:12 -376.907805 0.200759 BFGS: 57 16:12:12 -376.930266 0.209512 BFGS: 58 16:12:13 -376.950541 0.234616 BFGS: 59 16:12:13 -376.968528 0.256644 BFGS: 60 16:12:14 -376.984756 0.274852 BFGS: 61 16:12:15 -376.999864 0.288420 BFGS: 62 16:12:16 -377.014569 0.296492 BFGS: 63 16:12:16 -377.029158 0.296638 BFGS: 64 16:12:17 -377.044189 0.286418 BFGS: 65 16:12:18 -377.060251 0.262455 BFGS: 66 16:12:19 -377.076012 0.227011 BFGS: 67 16:12:20 -377.092064 0.214904 BFGS: 68 16:12:21 -377.109807 0.204002 BFGS: 69 16:12:22 -377.124872 0.194368 BFGS: 70 16:12:22 -377.136026 0.165717 BFGS: 71 16:12:23 -377.143434 0.167277 BFGS: 72 16:12:24 -377.149234 0.182620 BFGS: 73 16:12:24 -377.154776 0.194525 BFGS: 74 16:12:25 -377.162211 0.188789 BFGS: 75 16:12:25 -377.170356 0.176575 BFGS: 76 16:12:26 -377.176967 0.164132 BFGS: 77 16:12:26 -377.183040 0.154122 BFGS: 78 16:12:27 -377.189233 0.146560 BFGS: 79 16:12:28 -377.196614 0.144113 BFGS: 80 16:12:28 -377.203435 0.141106 BFGS: 81 16:12:29 -377.210930 0.142245 BFGS: 82 16:12:30 -377.218896 0.143858 BFGS: 83 16:12:30 -377.227207 0.143370 BFGS: 84 16:12:31 -377.235659 0.141429 BFGS: 85 16:12:32 -377.244115 0.138554 BFGS: 86 16:12:32 -377.252477 0.135137 BFGS: 87 16:12:33 -377.260698 0.134428 BFGS: 88 16:12:33 -377.268760 0.135592 BFGS: 89 16:12:33 -377.276664 0.136043 BFGS: 90 16:12:34 -377.284416 0.135824 BFGS: 91 16:12:34 -377.292087 0.134815 BFGS: 92 16:12:35 -377.299665 0.133111 BFGS: 93 16:12:35 -377.307132 0.130787 BFGS: 94 16:12:35 -377.314485 0.137930 BFGS: 95 16:12:36 -377.321728 0.146832 BFGS: 96 16:12:37 -377.328860 0.154244 BFGS: 97 16:12:37 -377.335881 0.160225 BFGS: 98 16:12:38 -377.342788 0.164844 BFGS: 99 16:12:38 -377.349580 0.168182 BFGS: 100 16:12:39 -377.356253 0.170335 BFGS: 101 16:12:40 -377.362806 0.171416 BFGS: 102 16:12:40 -377.369239 0.171543 BFGS: 103 16:12:41 -377.375556 0.170861 BFGS: 104 16:12:42 -377.381761 0.169502 BFGS: 105 16:12:42 -377.387865 0.167626 BFGS: 106 16:12:43 -377.413802 0.165402 BFGS: 107 16:12:43 -377.419541 0.157990 BFGS: 108 16:12:44 -377.425228 0.136596 BFGS: 109 16:12:44 -377.430638 0.137312 BFGS: 110 16:12:45 -377.436154 0.137302 BFGS: 111 16:12:46 -377.441762 0.137120 BFGS: 112 16:12:46 -377.447415 0.143693 BFGS: 113 16:12:47 -377.453164 0.153785 BFGS: 114 16:12:47 -377.458988 0.163926 BFGS: 115 16:12:48 -377.464910 0.173823 BFGS: 116 16:12:48 -377.470937 0.183200 BFGS: 117 16:12:49 -377.477097 0.191768 BFGS: 118 16:12:49 -377.483417 0.199406 BFGS: 119 16:12:50 -377.489940 0.206168 BFGS: 120 16:12:50 -377.496705 0.212311 BFGS: 121 16:12:51 -377.503751 0.218122 BFGS: 122 16:12:51 -377.511096 0.223783 BFGS: 123 16:12:52 -377.518744 0.229289 BFGS: 124 16:12:52 -377.526690 0.234528 BFGS: 125 16:12:52 -377.534932 0.239343 BFGS: 126 16:12:53 -377.543469 0.243591 BFGS: 127 16:12:53 -377.552317 0.247439 BFGS: 128 16:12:54 -377.561362 0.250472 BFGS: 129 16:12:54 -377.570764 0.252651 BFGS: 130 16:12:54 -377.580534 0.253997 BFGS: 131 16:12:55 -377.590830 0.254359 BFGS: 132 16:12:55 -377.601617 0.253757 BFGS: 133 16:12:56 -377.613163 0.251843 BFGS: 134 16:12:56 -377.625376 0.248534 BFGS: 135 16:12:57 -377.638868 0.242613 BFGS: 136 16:12:57 -377.653410 0.233369 BFGS: 137 16:12:58 -377.671123 0.218128 BFGS: 138 16:12:58 -377.691753 0.209527 BFGS: 139 16:12:59 -377.696027 0.228234 BFGS: 140 16:12:59 -377.723838 0.258529 BFGS: 141 16:13:00 -377.736391 0.263303 BFGS: 142 16:13:00 -377.752148 0.263122 BFGS: 143 16:13:01 -377.769746 0.258222 BFGS: 144 16:13:01 -377.788518 0.248872 BFGS: 145 16:13:02 -377.808194 0.234659 BFGS: 146 16:13:03 -377.827492 0.215002 BFGS: 147 16:13:03 -377.846621 0.188538 BFGS: 148 16:13:04 -377.864334 0.149517 BFGS: 149 16:13:05 -377.880643 0.132536 BFGS: 150 16:13:06 -377.890762 0.127964 BFGS: 151 16:13:07 -377.899592 0.122364 BFGS: 152 16:13:08 -377.908826 0.118112 BFGS: 153 16:13:08 -377.914336 0.119015 BFGS: 154 16:13:09 -377.918957 0.114070 BFGS: 155 16:13:10 -377.922271 0.114804 BFGS: 156 16:13:11 -377.929582 0.110036 BFGS: 157 16:13:11 -377.935755 0.108623 BFGS: 158 16:13:12 -377.941922 0.103648 BFGS: 159 16:13:12 -377.947107 0.101489 BFGS: 160 16:13:13 -377.953343 0.098304 BFGS: 161 16:13:14 -377.960244 0.091519 BFGS: 162 16:13:14 -377.965107 0.084630 BFGS: 163 16:13:15 -377.969260 0.090165 BFGS: 164 16:13:15 -377.972731 0.085280 BFGS: 165 16:13:16 -377.975940 0.077912 BFGS: 166 16:13:17 -377.979060 0.077698 BFGS: 167 16:13:17 -377.981865 0.080579 BFGS: 168 16:13:18 -377.984805 0.078005 BFGS: 169 16:13:18 -377.987351 0.072914 BFGS: 170 16:13:19 -377.990634 0.067494 BFGS: 171 16:13:20 -377.994199 0.077315 BFGS: 172 16:13:21 -377.997390 0.083912 BFGS: 173 16:13:21 -377.999097 0.070302 BFGS: 174 16:13:22 -378.002464 0.076826 BFGS: 175 16:13:23 -378.004900 0.089364 BFGS: 176 16:13:23 -378.008837 0.082148 BFGS: 177 16:13:24 -378.012072 0.084662 BFGS: 178 16:13:25 -378.014396 0.069479 BFGS: 179 16:13:25 -378.016663 0.052669 BFGS: 180 16:13:25 -378.018682 0.069696 BFGS: 181 16:13:26 -378.020135 0.057542 BFGS: 182 16:13:26 -378.020836 0.028905 BFGS: 183 16:13:27 -378.021128 0.032184 BFGS: 184 16:13:27 -378.021346 0.036498 BFGS: 185 16:13:28 -378.021631 0.037413 BFGS: 186 16:13:28 -378.022033 0.034278 BFGS: 187 16:13:29 -378.022540 0.027943 BFGS: 188 16:13:29 -378.023083 0.027283 BFGS: 189 16:13:30 -378.023615 0.031246 BFGS: 190 16:13:31 -378.024101 0.031904 BFGS: 191 16:13:31 -378.024446 0.023138 BFGS: 192 16:13:31 -378.024628 0.023702 BFGS: 193 16:13:32 -378.024737 0.025925 BFGS: 194 16:13:32 -378.024858 0.026333 BFGS: 195 16:13:33 -378.025042 0.025002 BFGS: 196 16:13:33 -378.025293 0.022108 BFGS: 197 16:13:34 -378.025568 0.018825 BFGS: 198 16:13:34 -378.025830 0.016353 BFGS: 199 16:13:35 -378.026086 0.016439 BFGS: 200 16:13:35 -378.026331 0.018360 BFGS: 201 16:13:35 -378.026524 0.018220 BFGS: 202 16:13:36 -378.026642 0.015460 BFGS: 203 16:13:36 -378.026713 0.013103 BFGS: 204 16:13:37 -378.026762 0.012498 BFGS: 205 16:13:37 -378.026804 0.012757 BFGS: 206 16:13:38 -378.026857 0.013021 BFGS: 207 16:13:38 -378.026938 0.013434 BFGS: 208 16:13:39 -378.027054 0.010999 BFGS: 209 16:13:39 -378.027185 0.009654 BFGS: 210 16:13:40 -378.027289 0.008997 BFGS: 211 16:13:40 -378.027362 0.008069 BFGS: 212 16:13:41 -378.027434 0.008150 BFGS: 213 16:13:41 -378.027516 0.008852 BFGS: 214 16:13:41 -378.027583 0.008909 BFGS: 215 16:13:42 -378.027617 0.008181 BFGS: 216 16:13:42 -378.027636 0.006969 BFGS: 217 16:13:43 -378.027663 0.006983 BFGS: 218 16:13:43 -378.027705 0.008355 BFGS: 219 16:13:44 -378.027755 0.007831 BFGS: 220 16:13:44 -378.027794 0.004949 BFGS: 221 16:13:45 -378.027824 0.004111 BFGS: 222 16:13:45 -378.027855 0.003621 BFGS: 223 16:13:45 -378.027890 0.003809 BFGS: 224 16:13:46 -378.027910 0.002429 BFGS: 225 16:13:46 -378.027914 0.001498 BFGS: 226 16:13:47 -378.027913 0.001515 BFGS: 227 16:13:47 -378.027912 0.001854 BFGS: 228 16:13:48 -378.027910 0.001858 BFGS: 229 16:13:48 -378.027909 0.001469 BFGS: 230 16:13:49 -378.027910 0.001035 BFGS: 231 16:13:49 -378.027910 0.000898 BFGS: 232 16:13:50 -378.027910 0.000700 BFGS: 233 16:13:50 -378.027909 0.000442 BFGS: 234 16:13:51 -378.027908 0.000324 BFGS: 235 16:13:52 -378.027908 0.000210 BFGS: 236 16:13:52 -378.027908 0.000146 BFGS: 237 16:13:52 -378.027908 0.000133 BFGS: 238 16:13:53 -378.027908 0.000135 BFGS: 239 16:13:53 -378.027909 0.000114 BFGS: 240 16:13:54 -378.027909 0.000143 BFGS: 241 16:13:54 -378.027909 0.000141 BFGS: 242 16:13:55 -378.027909 0.000115 BFGS: 243 16:13:55 -378.027909 0.000089 BFGS: 244 16:13:55 -378.027909 0.000077 BFGS: 245 16:13:56 -378.027909 0.000068 BFGS: 246 16:13:56 -378.027909 0.000048 BFGS: 247 16:13:57 -378.027909 0.000034 BFGS: 248 16:13:57 -378.027909 0.000031 BFGS: 249 16:13:58 -378.027909 0.000026 BFGS: 250 16:13:58 -378.027909 0.000020 BFGS: 251 16:13:59 -378.027909 0.000017 BFGS: 252 16:13:59 -378.027909 0.000015 BFGS: 253 16:14:00 -378.027909 0.000013 BFGS: 254 16:14:01 -378.027909 0.000013 BFGS: 255 16:14:01 -378.027909 0.000012 BFGS: 256 16:14:02 -378.027909 0.000009 BFGS: 257 16:14:03 -378.027909 0.000006 BFGS: 258 16:14:04 -378.027909 0.000005 BFGS: 259 16:14:05 -378.027909 0.000004 BFGS: 260 16:14:05 -378.027909 0.000002 BFGS: 261 16:14:06 -378.027909 0.000001 BFGS: 262 16:14:06 -378.027909 0.000001 BFGS: 263 16:14:07 -378.027909 0.000001 BFGS: 264 16:14:08 -378.027909 0.000001 BFGS: 265 16:14:09 -378.027909 0.000001 BFGS: 266 16:14:09 -378.027909 0.000001 BFGS: 267 16:14:10 -378.027909 0.000001 BFGS: 268 16:14:11 -378.027909 0.000001 BFGS: 269 16:14:12 -378.027909 0.000001 BFGS: 270 16:14:12 -378.027909 0.000000 BFGS: 271 16:14:13 -378.027909 0.000000 BFGS: 272 16:14:14 -378.027909 0.000000 BFGS: 273 16:14:15 -378.027909 0.000000 BFGS: 274 16:14:15 -378.027909 0.000000 BFGS: 275 16:14:15 -378.027909 0.000000 BFGS: 276 16:14:16 -378.027909 0.000000 BFGS: 277 16:14:16 -378.027909 0.000000 BFGS: 278 16:14:17 -378.027909 0.000000 BFGS: 279 16:14:17 -378.027909 0.000000 BFGS: 280 16:14:18 -378.027909 0.000001 BFGS: 281 16:14:18 -378.027909 0.000000 BFGS: 282 16:14:19 -378.027909 0.000000 BFGS: 283 16:14:19 -378.027909 0.000000 BFGS: 284 16:14:20 -378.027909 0.000000 BFGS: 285 16:14:20 -378.027909 0.000000 BFGS: 286 16:14:20 -378.027909 0.000000 BFGS: 287 16:14:21 -378.027909 0.000010 BFGS: 288 16:14:21 -378.027909 0.000002 BFGS: 289 16:14:22 -378.027909 0.000001 BFGS: 290 16:14:23 -378.027909 0.000000 BFGS: 291 16:14:23 -378.027909 0.000000 BFGS: 292 16:14:24 -378.027909 0.000001 BFGS: 293 16:14:24 -378.027909 0.000000 BFGS: 294 16:14:24 -378.027909 0.000001 BFGS: 295 16:14:25 -378.027909 0.000001 BFGS: 296 16:14:25 -378.027909 0.000000 BFGS: 297 16:14:26 -378.027909 0.000001 BFGS: 298 16:14:26 -378.027909 0.000000 BFGS: 299 16:14:27 -378.027909 0.000000 BFGS: 300 16:14:27 -378.027909 0.000000 BFGS: 301 16:14:28 -378.027909 0.000000 BFGS: 302 16:14:28 -378.027909 0.000000 BFGS: 303 16:14:28 -378.027909 0.000000 BFGS: 304 16:14:29 -378.027909 0.000000 BFGS: 305 16:14:29 -378.027909 0.000000 BFGS: 306 16:14:30 -378.027909 0.000000 BFGS: 307 16:14:30 -378.027909 0.000000 BFGS: 308 16:14:31 -378.027909 0.000000 BFGS: 309 16:14:31 -378.027909 0.000000 BFGS: 310 16:14:32 -378.027909 0.000000 BFGS: 311 16:14:32 -378.027909 0.000000 BFGS: 312 16:14:32 -378.027909 0.000000 BFGS: 313 16:14:33 -378.027909 0.000001 BFGS: 314 16:14:33 -378.027909 0.000000 BFGS: 315 16:14:34 -378.027909 0.000001 BFGS: 316 16:14:34 -378.027909 0.000000 BFGS: 317 16:14:35 -378.027909 0.000001 BFGS: 318 16:14:35 -378.027909 0.000000 BFGS: 319 16:14:36 -378.027909 0.000000 BFGS: 320 16:14:36 -378.027909 0.000000 BFGS: 321 16:14:36 -378.027909 0.000000 BFGS: 322 16:14:37 -378.027909 0.000000 BFGS: 323 16:14:37 -378.027909 0.000000 BFGS: 324 16:14:38 -378.027909 0.000000 BFGS: 325 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Maximum force component: 5.436621803519534e-07 eV/Angstrom Maximum stress component: 1.1338904861660153e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.1706632 0.58126552 0.06402489] [0.8293368 0.08126552 0.43597511] [0.8293368 0.41873448 0.93597511] [0.1706632 0.91873448 0.56402489] [0.34860972 0.59296762 0.39859686] [0.65139028 0.09296762 0.10140314] [0.65139028 0.40703238 0.60140314] [0.34860972 0.90703238 0.89859686] [0.64208784 0.71839338 0.10152258] [0.35791216 0.21839338 0.39847742] [0.35791216 0.28160662 0.89847742] [0.64208784 0.78160662 0.60152258] [0.08580263 0.91580082 0.18850904] [0.91419737 0.41580082 0.31149096] [0.91419737 0.08419918 0.81149096] [0.08580263 0.58419918 0.68850904] [0.14679943 0.71123095 0.50995397] [0.85320057 0.21123095 0.99004603] [0.85320057 0.28876905 0.49004603] [0.14679943 0.78876905 0.00995397] [0.04392536 0.64767932 0.27167975] [0.95607464 0.14767932 0.22832025] [0.95607464 0.35232068 0.72832025] [0.04392536 0.85232068 0.77167975] [0.90153299 0.86154696 0.4166333 ] [0.09846701 0.36154696 0.0833667 ] [0.09846701 0.13845304 0.5833667 ] [0.90153299 0.63845304 0.9166333 ] [0.8399269 0.6064099 0.5179292 ] [0.1600731 0.1064099 0.9820708 ] [0.1600731 0.3935901 0.4820708 ] [0.8399269 0.8935901 0.0179292 ] [0.41578299 0.5502231 0.16906694] [0.58421701 0.0502231 0.33093306] [0.58421701 0.4497769 0.83093306] [0.41578299 0.9497769 0.66906694] [0.74429188 0.48136057 0.14294956] [0.25570812 0.98136057 0.35705044] [0.25570812 0.51863943 0.85705044] [0.74429188 0.01863943 0.64294956] [0.4893895 0.27888957 0.14113966] [0.5106105 0.77888957 0.35886034] [0.5106105 0.72111043 0.85886034] [0.4893895 0.22111043 0.64113966] [0.55830456 0.41098701 0.36287277] [0.44169544 0.91098701 0.13712723] [0.44169544 0.58901299 0.63712723] [0.55830456 0.08901299 0.86287277] [0.97327647 0.70510999 0.42252093] [0.02672353 0.20510999 0.07747907] [0.02672353 0.29489001 0.57747907] [0.97327647 0.79489001 0.92252093] [0.55060535 0.42608511 0.19776625] [0.44939465 0.92608511 0.30223375] [0.44939465 0.57391489 0.80223375] [0.55060535 0.07391489 0.69776625]] cellpar = Cell([[7.556725064505135, 3.3547257638805043e-19, -0.10035381543511732], [5.073755924727476e-19, 9.755603668855882, -9.137889716737564e-18], [0.8499177655521556, -9.39951075075262e-18, 9.707488519291996]]) forces = [[ 4.51398587e-07 3.75400924e-08 -7.21080325e-08] [-4.51398587e-07 3.75400924e-08 7.21080325e-08] [-4.51398587e-07 -3.75400924e-08 7.21080325e-08] [ 4.51398587e-07 -3.75400924e-08 -7.21080325e-08] [-1.32998998e-07 -3.36920793e-08 -2.81306390e-07] [ 1.32998998e-07 -3.36920793e-08 2.81306390e-07] [ 1.32998998e-07 3.36920793e-08 2.81306390e-07] [-1.32998998e-07 3.36920793e-08 -2.81306390e-07] [-5.12696905e-09 -3.22264231e-07 3.70231700e-08] [ 5.12696905e-09 -3.22264231e-07 -3.70231700e-08] [ 5.12696905e-09 3.22264231e-07 -3.70231700e-08] [-5.12696905e-09 3.22264231e-07 3.70231700e-08] [ 3.14374379e-08 1.66861605e-07 -6.72552926e-09] [-3.14374379e-08 1.66861605e-07 6.72552926e-09] [-3.14374379e-08 -1.66861605e-07 6.72552926e-09] [ 3.14374379e-08 -1.66861605e-07 -6.72552926e-09] [ 3.10051772e-07 2.79630320e-07 1.96918867e-07] [-3.10051772e-07 2.79630320e-07 -1.96918867e-07] [-3.10051772e-07 -2.79630320e-07 -1.96918867e-07] [ 3.10051772e-07 -2.79630320e-07 1.96918867e-07] [ 1.04502639e-07 -4.57841307e-08 -3.76601591e-07] [-1.04502639e-07 -4.57841307e-08 3.76601591e-07] [-1.04502639e-07 4.57841307e-08 3.76601591e-07] [ 1.04502639e-07 4.57841307e-08 -3.76601591e-07] [-1.27288533e-07 3.23207428e-07 5.50649090e-08] [ 1.27288533e-07 3.23207428e-07 -5.50649090e-08] [ 1.27288533e-07 -3.23207428e-07 -5.50649090e-08] [-1.27288533e-07 -3.23207428e-07 5.50649090e-08] [-2.53876115e-07 -4.06481312e-08 2.10913561e-07] [ 2.53876115e-07 -4.06481312e-08 -2.10913561e-07] [ 2.53876115e-07 4.06481312e-08 -2.10913561e-07] [-2.53876115e-07 4.06481312e-08 2.10913561e-07] [ 3.80104828e-08 -2.45832199e-07 1.23501725e-07] [-3.80104828e-08 -2.45832199e-07 -1.23501725e-07] [-3.80104828e-08 2.45832199e-07 -1.23501725e-07] [ 3.80104828e-08 2.45832199e-07 1.23501725e-07] [-2.51515634e-07 -3.16065677e-07 -9.61634153e-08] [ 2.51515634e-07 -3.16065677e-07 9.61634153e-08] [ 2.51515634e-07 3.16065677e-07 9.61634153e-08] [-2.51515634e-07 3.16065677e-07 -9.61634153e-08] [ 1.21716331e-07 3.63250365e-07 1.34019460e-07] [-1.21716331e-07 3.63250365e-07 -1.34019460e-07] [-1.21716331e-07 -3.63250365e-07 -1.34019460e-07] [ 1.21716331e-07 -3.63250365e-07 1.34019460e-07] [-1.24006656e-07 -1.08507014e-07 -3.56518254e-07] [ 1.24006656e-07 -1.08507014e-07 3.56518254e-07] [ 1.24006656e-07 1.08507014e-07 3.56518254e-07] [-1.24006656e-07 1.08507014e-07 -3.56518254e-07] [-1.77321884e-08 -2.43712897e-07 -1.11524322e-08] [ 1.77321884e-08 -2.43712897e-07 1.11524322e-08] [ 1.77321884e-08 2.43712897e-07 1.11524322e-08] [-1.77321884e-08 2.43712897e-07 -1.11524322e-08] [ 4.37623779e-08 5.43662180e-07 -2.30186986e-07] [-4.37623779e-08 5.43662180e-07 2.30186986e-07] [-4.37623779e-08 -5.43662180e-07 2.30186986e-07] [ 4.37623779e-08 -5.43662180e-07 -2.30186986e-07]] stress = [9.84812265e-09 6.47443976e-09 1.13389049e-08 1.43743281e-24 2.35983498e-09 3.80094228e-29] energy per atom = -6.646743629670158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0