element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 15:44:28 -174.689066 22.6715 BFGS: 1 15:44:28 -195.085157 17.0660 BFGS: 2 15:44:29 -209.672271 15.0970 BFGS: 3 15:44:29 -218.694554 11.6747 BFGS: 4 15:44:30 -226.051183 9.0991 BFGS: 5 15:44:31 -231.166013 3.4069 BFGS: 6 15:44:32 -232.902005 2.3746 BFGS: 7 15:44:33 -232.872903 2.7774 BFGS: 8 15:44:33 -233.422220 2.2474 BFGS: 9 15:44:36 -233.751010 1.9607 BFGS: 10 15:44:39 -234.082399 1.9233 BFGS: 11 15:44:41 -234.425038 1.9942 BFGS: 12 15:44:44 -234.757612 2.3443 BFGS: 13 15:44:45 -235.046540 2.8617 BFGS: 14 15:44:46 -235.668314 2.0151 BFGS: 15 15:44:47 -236.112945 2.0755 BFGS: 16 15:44:48 -236.544175 2.1345 BFGS: 17 15:44:49 -236.974598 2.1913 BFGS: 18 15:44:50 -237.403455 2.2489 BFGS: 19 15:44:51 -237.832307 2.3108 BFGS: 20 15:44:52 -238.260369 2.3670 BFGS: 21 15:44:52 -238.687813 2.4247 BFGS: 22 15:44:53 -239.115756 2.4792 BFGS: 23 15:44:53 -239.544926 2.5305 BFGS: 24 15:44:54 -239.978654 2.5825 BFGS: 25 15:44:55 -240.421065 2.6359 BFGS: 26 15:44:56 -240.877316 2.6914 BFGS: 27 15:44:57 -241.353260 2.7494 BFGS: 28 15:44:59 -241.855017 2.8105 BFGS: 29 15:45:00 -242.388516 2.8947 BFGS: 30 15:45:02 -242.959160 3.0065 BFGS: 31 15:45:03 -243.572098 3.1006 BFGS: 32 15:45:04 -244.231373 3.1825 BFGS: 33 15:45:05 -244.939742 3.2540 BFGS: 34 15:45:06 -245.699242 3.3175 BFGS: 35 15:45:09 -246.510462 3.3920 BFGS: 36 15:45:10 -247.372262 3.5128 BFGS: 37 15:45:11 -248.281305 3.6334 BFGS: 38 15:45:12 -249.231667 3.7542 BFGS: 39 15:45:13 -250.215691 3.8753 BFGS: 40 15:45:14 -251.221470 3.9972 BFGS: 41 15:45:14 -252.237955 4.1202 BFGS: 42 15:45:17 -253.248355 4.2450 BFGS: 43 15:45:18 -254.228599 4.3699 BFGS: 44 15:45:20 -255.163504 4.4944 BFGS: 45 15:45:22 -256.044736 4.6183 BFGS: 46 15:45:23 -256.872091 4.7422 BFGS: 47 15:45:23 -257.652155 4.8673 BFGS: 48 15:45:25 -258.391324 4.9948 BFGS: 49 15:45:26 -259.090592 5.1253 BFGS: 50 15:45:28 -259.770411 5.2618 BFGS: 51 15:45:29 -260.450978 5.4128 BFGS: 52 15:45:31 -261.147279 5.5824 BFGS: 53 15:45:32 -261.871021 5.7759 BFGS: 54 15:45:32 -262.610670 5.9899 BFGS: 55 15:45:33 -263.319912 6.2682 BFGS: 56 15:45:34 -263.902679 6.5802 BFGS: 57 15:45:34 -264.507736 6.7943 BFGS: 58 15:45:35 -265.062990 6.9450 BFGS: 59 15:45:36 -265.592921 7.0752 BFGS: 60 15:45:37 -266.108456 7.1902 BFGS: 61 15:45:38 -266.604528 7.2883 BFGS: 62 15:45:38 -267.100468 7.3908 BFGS: 63 15:45:39 -267.587626 7.4863 BFGS: 64 15:45:40 -268.079319 7.5899 BFGS: 65 15:45:40 -268.572497 7.6960 BFGS: 66 15:45:41 -269.066256 7.8076 BFGS: 67 15:45:42 -269.560320 7.9293 BFGS: 68 15:45:42 -270.058419 8.0615 BFGS: 69 15:45:43 -270.561454 8.2047 BFGS: 70 15:45:44 -271.064515 8.3576 BFGS: 71 15:45:44 -271.576669 8.5274 BFGS: 72 15:45:45 -272.090932 8.7092 BFGS: 73 15:45:46 -272.618154 8.9133 BFGS: 74 15:45:47 -273.152838 9.1311 BFGS: 75 15:45:49 -273.698545 9.3664 BFGS: 76 15:45:51 -274.256661 9.6205 BFGS: 77 15:45:51 -274.828346 9.8926 BFGS: 78 15:45:52 -275.414885 10.1848 BFGS: 79 15:45:52 -276.016449 10.4930 BFGS: 80 15:45:53 -276.641936 10.8362 BFGS: 81 15:45:54 -277.298631 11.2174 BFGS: 82 15:45:54 -277.997161 11.6442 BFGS: 83 15:45:55 -278.757855 12.1384 BFGS: 84 15:45:56 -279.612379 12.7263 BFGS: 85 15:45:57 -280.610210 13.4114 BFGS: 86 15:45:58 -281.699261 13.9499 BFGS: 87 15:45:59 -282.689154 14.1232 BFGS: 88 15:46:00 -283.627576 14.3065 BFGS: 89 15:46:00 -284.485791 14.1741 BFGS: 90 15:46:01 -285.240596 14.1515 BFGS: 91 15:46:02 -286.087905 14.1485 BFGS: 92 15:46:03 -286.853475 13.9710 BFGS: 93 15:46:04 -287.610670 13.9074 BFGS: 94 15:46:05 -288.307422 13.8274 BFGS: 95 15:46:06 -288.968062 13.8429 BFGS: 96 15:46:07 -289.591901 13.8860 BFGS: 97 15:46:09 -290.180594 13.9830 BFGS: 98 15:46:11 -290.726424 14.0978 BFGS: 99 15:46:12 -291.223352 14.2296 BFGS: 100 15:46:14 -291.662995 14.3660 BFGS: 101 15:46:14 -292.398883 14.4942 BFGS: 102 15:46:15 -292.882185 14.6538 BFGS: 103 15:46:16 -293.359125 14.8198 BFGS: 104 15:46:17 -293.833556 14.9908 BFGS: 105 15:46:18 -294.275574 15.1528 BFGS: 106 15:46:19 -294.716578 15.3255 BFGS: 107 15:46:20 -295.312737 15.5670 BFGS: 108 15:46:21 -295.922362 15.8133 BFGS: 109 15:46:22 -296.563814 16.2656 BFGS: 110 15:46:22 -297.262216 17.0359 BFGS: 111 15:46:24 -298.057292 17.8716 BFGS: 112 15:46:25 -299.043764 18.8365 BFGS: 113 15:46:26 -300.328116 19.9428 BFGS: 114 15:46:27 -301.616595 20.8478 BFGS: 115 15:46:29 -303.018035 21.6738 BFGS: 116 15:46:29 -304.501542 22.4646 BFGS: 117 15:46:30 -306.021281 23.2151 BFGS: 118 15:46:31 -307.559625 23.7708 BFGS: 119 15:46:31 -309.026834 24.2890 BFGS: 120 15:46:32 -310.429608 24.4886 BFGS: 121 15:46:33 -311.869907 24.1295 BFGS: 122 15:46:34 -313.464987 23.1162 BFGS: 123 15:46:34 -315.282582 21.5553 BFGS: 124 15:46:35 -317.311199 19.6332 BFGS: 125 15:46:36 -319.441045 17.5889 BFGS: 126 15:46:36 -321.585198 15.6248 BFGS: 127 15:46:37 -323.725977 15.0645 BFGS: 128 15:46:38 -325.850636 14.6261 BFGS: 129 15:46:39 -327.965129 13.7658 BFGS: 130 15:46:40 -329.893657 12.7226 BFGS: 131 15:46:41 -331.746067 13.0005 BFGS: 132 15:46:42 -333.837734 13.7675 BFGS: 133 15:46:43 -335.938965 13.9980 BFGS: 134 15:46:44 -337.954446 13.7563 BFGS: 135 15:46:45 -339.587901 13.3035 BFGS: 136 15:46:46 -340.896131 12.8421 BFGS: 137 15:46:47 -342.011307 12.4098 BFGS: 138 15:46:48 -343.014009 12.0129 BFGS: 139 15:46:49 -343.952396 12.0372 BFGS: 140 15:46:50 -344.852675 12.1442 BFGS: 141 15:46:51 -345.726925 12.2400 BFGS: 142 15:46:52 -346.585023 12.3215 BFGS: 143 15:46:53 -347.432316 12.3967 BFGS: 144 15:46:53 -348.268617 12.4595 BFGS: 145 15:46:56 -349.096403 12.5116 BFGS: 146 15:46:57 -349.915798 12.5506 BFGS: 147 15:46:58 -350.727960 12.5745 BFGS: 148 15:46:59 -351.535329 12.5886 BFGS: 149 15:47:00 -352.336716 12.5811 BFGS: 150 15:47:01 -353.135961 12.5610 BFGS: 151 15:47:02 -353.928184 12.5114 BFGS: 152 15:47:02 -354.722292 12.4477 BFGS: 153 15:47:03 -355.512404 12.3677 BFGS: 154 15:47:04 -356.296579 12.2739 BFGS: 155 15:47:04 -357.073431 12.1946 BFGS: 156 15:47:06 -357.841362 12.1447 BFGS: 157 15:47:07 -358.602774 12.0843 BFGS: 158 15:47:08 -359.355436 12.0255 BFGS: 159 15:47:09 -360.101947 11.9638 BFGS: 160 15:47:10 -360.843407 11.9079 BFGS: 161 15:47:12 -361.579891 11.8510 BFGS: 162 15:47:12 -362.314201 11.7969 BFGS: 163 15:47:13 -363.047149 11.7484 BFGS: 164 15:47:13 -363.779976 11.7045 BFGS: 165 15:47:14 -364.513894 11.6660 BFGS: 166 15:47:14 -365.250172 11.6328 BFGS: 167 15:47:15 -365.990311 11.6015 BFGS: 168 15:47:16 -366.734899 11.5803 BFGS: 169 15:47:16 -367.482460 11.5621 BFGS: 170 15:47:17 -368.236997 11.5502 BFGS: 171 15:47:17 -368.998944 11.5426 BFGS: 172 15:47:18 -369.768577 11.5417 BFGS: 173 15:47:19 -370.546096 11.5464 BFGS: 174 15:47:19 -371.331153 11.5573 BFGS: 175 15:47:19 -372.122695 11.5746 BFGS: 176 15:47:20 -372.918166 11.5961 BFGS: 177 15:47:21 -373.722430 11.6232 BFGS: 178 15:47:21 -374.543037 11.6556 BFGS: 179 15:47:23 -375.388560 11.6962 BFGS: 180 15:47:23 -376.268144 11.7442 BFGS: 181 15:47:24 -377.190573 11.8004 BFGS: 182 15:47:24 -378.163792 11.8642 BFGS: 183 15:47:25 -379.194320 11.9355 BFGS: 184 15:47:25 -380.286562 12.0117 BFGS: 185 15:47:26 -381.439923 12.0994 BFGS: 186 15:47:26 -382.655464 12.1870 BFGS: 187 15:47:26 -383.929429 12.2821 BFGS: 188 15:47:27 -385.257492 12.3796 BFGS: 189 15:47:28 -386.634199 12.4811 BFGS: 190 15:47:28 -388.054508 12.5847 BFGS: 191 15:47:29 -389.514292 12.6892 BFGS: 192 15:47:30 -391.009004 12.7948 BFGS: 193 15:47:30 -392.539934 12.9014 BFGS: 194 15:47:30 -394.104587 13.0048 BFGS: 195 15:47:31 -395.656630 13.1084 BFGS: 196 15:47:32 -397.202114 13.1983 BFGS: 197 15:47:32 -398.751176 13.2839 BFGS: 198 15:47:34 -400.321503 13.3576 BFGS: 199 15:47:34 -401.930313 13.4177 BFGS: 200 15:47:35 -403.596871 13.4633 BFGS: 201 15:47:36 -405.290059 13.4851 BFGS: 202 15:47:36 -406.875017 13.4683 BFGS: 203 15:47:36 -408.240674 13.3830 BFGS: 204 15:47:37 -409.330396 13.2626 BFGS: 205 15:47:38 -410.230731 13.1448 BFGS: 206 15:47:38 -411.012350 13.0084 BFGS: 207 15:47:39 -411.712243 12.8356 BFGS: 208 15:47:40 -412.354956 12.6445 BFGS: 209 15:47:40 -412.957523 12.4395 BFGS: 210 15:47:41 -413.531863 12.2343 BFGS: 211 15:47:41 -414.085900 12.0302 BFGS: 212 15:47:42 -414.625788 11.8338 BFGS: 213 15:47:43 -415.154587 11.6464 BFGS: 214 15:47:44 -415.674199 11.4658 BFGS: 215 15:47:44 -416.187849 11.2969 BFGS: 216 15:47:45 -416.696888 11.1364 BFGS: 217 15:47:46 -417.200716 10.9849 BFGS: 218 15:47:47 -417.701557 10.8420 BFGS: 219 15:47:47 -418.199672 10.7057 BFGS: 220 15:47:50 -418.694677 10.5780 BFGS: 221 15:47:51 -419.187101 10.4512 BFGS: 222 15:47:52 -419.677503 10.3349 BFGS: 223 15:47:53 -420.165465 10.2174 BFGS: 224 15:47:54 -420.651641 10.1075 BFGS: 225 15:47:54 -421.135890 9.9957 BFGS: 226 15:47:55 -421.617884 9.8896 BFGS: 227 15:47:56 -422.097654 9.7807 BFGS: 228 15:47:56 -422.575553 9.6831 BFGS: 229 15:47:56 -423.051011 9.5736 BFGS: 230 15:47:57 -423.525839 9.4834 BFGS: 231 15:47:58 -423.999089 9.3793 BFGS: 232 15:47:59 -424.473842 9.2996 BFGS: 233 15:47:59 -424.947672 9.1961 BFGS: 234 15:48:00 -425.424543 9.1277 BFGS: 235 15:48:01 -425.902874 9.0374 BFGS: 236 15:48:01 -426.386289 8.9796 BFGS: 237 15:48:02 -426.874382 8.9111 BFGS: 238 15:48:03 -427.369614 8.8738 BFGS: 239 15:48:04 -427.870150 8.8278 BFGS: 240 15:48:05 -428.378830 8.8199 BFGS: 241 15:48:06 -428.893002 8.8104 BFGS: 242 15:48:06 -429.414088 8.8360 BFGS: 243 15:48:07 -429.937463 8.8606 BFGS: 244 15:48:07 -430.461711 8.9077 BFGS: 245 15:48:08 -430.983483 8.9490 BFGS: 246 15:48:08 -431.498597 8.9935 BFGS: 247 15:48:09 -432.005198 9.0125 BFGS: 248 15:48:09 -432.501683 9.0169 BFGS: 249 15:48:10 -432.986998 8.9810 BFGS: 250 15:48:10 -433.466683 8.9282 BFGS: 251 15:48:10 -433.942284 8.8397 BFGS: 252 15:48:11 -434.419474 8.8290 BFGS: 253 15:48:11 -434.900221 8.8131 BFGS: 254 15:48:12 -435.388152 8.7868 BFGS: 255 15:48:13 -435.884346 8.7565 BFGS: 256 15:48:13 -436.391164 8.7140 BFGS: 257 15:48:14 -436.908488 8.6705 BFGS: 258 15:48:14 -437.439330 8.6173 BFGS: 259 15:48:15 -437.984144 8.5531 BFGS: 260 15:48:16 -438.545528 8.4762 BFGS: 261 15:48:16 -439.121518 8.3995 BFGS: 262 15:48:17 -439.719589 8.3132 BFGS: 263 15:48:18 -440.341985 8.2152 BFGS: 264 15:48:18 -440.989489 8.1054 BFGS: 265 15:48:19 -441.652148 7.9850 BFGS: 266 15:48:20 -442.303425 7.8584 BFGS: 267 15:48:20 -442.942670 7.7292 BFGS: 268 15:48:21 -443.566666 7.5999 BFGS: 269 15:48:22 -444.173155 7.4648 BFGS: 270 15:48:22 -444.760009 7.3293 BFGS: 271 15:48:23 -445.327995 7.1920 BFGS: 272 15:48:23 -445.877539 7.0551 BFGS: 273 15:48:24 -446.410560 6.9184 BFGS: 274 15:48:25 -446.930441 6.9144 BFGS: 275 15:48:26 -447.440695 6.9758 BFGS: 276 15:48:27 -447.944549 7.0337 BFGS: 277 15:48:27 -448.443437 7.0911 BFGS: 278 15:48:27 -448.939617 7.1464 BFGS: 279 15:48:28 -449.434050 7.2024 BFGS: 280 15:48:29 -449.928328 7.2596 BFGS: 281 15:48:29 -450.421730 7.3253 BFGS: 282 15:48:30 -450.917019 7.3938 BFGS: 283 15:48:31 -451.412004 7.4730 BFGS: 284 15:48:32 -451.909026 7.5587 BFGS: 285 15:48:32 -452.407166 7.6574 BFGS: 286 15:48:33 -452.907544 7.7660 BFGS: 287 15:48:34 -453.409372 7.8901 BFGS: 288 15:48:35 -453.913160 8.0285 BFGS: 289 15:48:36 -454.420418 8.1811 BFGS: 290 15:48:36 -454.926812 8.3534 BFGS: 291 15:48:37 -455.438559 8.5287 BFGS: 292 15:48:38 -455.950072 8.7220 BFGS: 293 15:48:39 -456.465433 8.9221 BFGS: 294 15:48:39 -456.981702 9.1349 BFGS: 295 15:48:40 -457.500149 9.3560 BFGS: 296 15:48:41 -458.019821 9.5889 BFGS: 297 15:48:41 -458.541401 9.8269 BFGS: 298 15:48:42 -459.063493 10.0751 BFGS: 299 15:48:42 -459.588348 10.3291 BFGS: 300 15:48:43 -460.112107 10.5907 BFGS: 301 15:48:43 -460.639011 10.8553 BFGS: 302 15:48:43 -461.166134 11.1256 BFGS: 303 15:48:44 -461.695224 11.3977 BFGS: 304 15:48:44 -462.224123 11.6775 BFGS: 305 15:48:45 -462.753833 11.9582 BFGS: 306 15:48:46 -463.283711 12.2408 BFGS: 307 15:48:46 -463.813776 12.5282 BFGS: 308 15:48:47 -464.344312 12.8158 BFGS: 309 15:48:48 -464.875519 13.1024 BFGS: 310 15:48:49 -465.406254 13.3915 BFGS: 311 15:48:50 -465.937908 13.6809 BFGS: 312 15:48:51 -466.467742 13.9712 BFGS: 313 15:48:51 -466.999281 14.2638 BFGS: 314 15:48:51 -467.528056 14.5552 BFGS: 315 15:48:52 -468.056634 14.8453 BFGS: 316 15:48:52 -468.584352 15.1350 BFGS: 317 15:48:53 -469.111234 15.4235 BFGS: 318 15:48:53 -469.636878 15.7114 BFGS: 319 15:48:54 -470.161239 15.9970 BFGS: 320 15:48:54 -470.684610 16.2837 BFGS: 321 15:48:55 -471.205216 16.5661 BFGS: 322 15:48:56 -471.724161 16.8457 BFGS: 323 15:48:56 -472.238496 17.1225 BFGS: 324 15:48:57 -472.753155 17.3974 BFGS: 325 15:48:57 -473.262786 17.6654 BFGS: 326 15:48:57 -473.771805 17.9338 BFGS: 327 15:48:58 -474.277573 18.1959 BFGS: 328 15:48:59 -474.781722 18.4627 BFGS: 329 15:49:00 -475.280528 18.7209 BFGS: 330 15:49:00 -475.775850 18.9762 BFGS: 331 15:49:01 -476.265910 19.2194 BFGS: 332 15:49:02 -476.752133 19.4629 BFGS: 333 15:49:03 -477.234969 19.7007 BFGS: 334 15:49:04 -477.713556 19.9359 BFGS: 335 15:49:05 -478.188439 20.1648 BFGS: 336 15:49:05 -478.657966 20.3871 BFGS: 337 15:49:06 -479.121817 20.6040 BFGS: 338 15:49:07 -479.581490 20.8173 BFGS: 339 15:49:08 -480.037900 21.0260 BFGS: 340 15:49:09 -480.490621 21.2324 BFGS: 341 15:49:09 -480.936506 21.4295 BFGS: 342 15:49:09 -481.379299 21.6259 BFGS: 343 15:49:10 -481.819014 21.8150 BFGS: 344 15:49:11 -482.251908 22.0017 BFGS: 345 15:49:11 -482.679122 22.1734 BFGS: 346 15:49:12 -483.100982 22.3406 BFGS: 347 15:49:13 -483.522962 22.5071 BFGS: 348 15:49:13 -483.941796 22.6728 BFGS: 349 15:49:14 -484.358088 22.8325 BFGS: 350 15:49:15 -484.770599 22.9880 BFGS: 351 15:49:15 -485.176980 23.1273 BFGS: 352 15:49:16 -485.575052 23.2632 BFGS: 353 15:49:16 -485.970517 23.3881 BFGS: 354 15:49:18 -486.357776 23.5152 BFGS: 355 15:49:18 -486.755277 23.6367 BFGS: 356 15:49:19 -487.133339 23.7502 BFGS: 357 15:49:20 -487.516328 23.8555 BFGS: 358 15:49:21 -487.885018 23.9549 BFGS: 359 15:49:22 -488.252533 24.0454 BFGS: 360 15:49:23 -488.624343 24.1411 BFGS: 361 15:49:23 -488.987895 24.2165 BFGS: 362 15:49:24 -489.415981 24.3701 BFGS: 363 15:49:25 -489.836746 24.4963 BFGS: 364 15:49:26 -490.235200 24.5871 BFGS: 365 15:49:26 -490.602124 24.6403 BFGS: 366 15:49:26 -490.926334 24.6416 BFGS: 367 15:49:27 -491.241352 24.6276 BFGS: 368 15:49:28 -491.551820 24.6031 BFGS: 369 15:49:28 -491.860960 24.5687 BFGS: 370 15:49:29 -492.185114 24.5437 BFGS: 371 15:49:29 -492.503478 24.4955 BFGS: 372 15:49:30 -492.859001 24.4795 BFGS: 373 15:49:31 -493.174805 24.3871 BFGS: 374 15:49:32 -493.682142 24.7103 BFGS: 375 15:49:33 -494.185830 24.9830 BFGS: 376 15:49:34 -494.715713 25.3069 BFGS: 377 15:49:34 -495.276556 25.6683 BFGS: 378 15:49:35 -495.884757 26.0762 BFGS: 379 15:49:36 -496.557121 26.5304 BFGS: 380 15:49:37 -497.315150 27.0210 BFGS: 381 15:49:38 -498.183181 27.5381 BFGS: 382 15:49:39 -499.183656 28.0575 BFGS: 383 15:49:39 -500.331813 28.5515 BFGS: 384 15:49:39 -501.633542 29.0080 BFGS: 385 15:49:40 -503.090360 29.4204 BFGS: 386 15:49:41 -504.716443 29.8093 BFGS: 387 15:49:41 -506.467223 30.1239 BFGS: 388 15:49:43 -508.364567 30.3966 BFGS: 389 15:49:44 -510.407537 30.6277 BFGS: 390 15:49:45 -512.576797 30.8123 BFGS: 391 15:49:45 -514.850080 30.9442 BFGS: 392 15:49:46 -517.200255 31.0194 BFGS: 393 15:49:46 -519.605058 31.0457 BFGS: 394 15:49:47 -522.047845 31.0230 BFGS: 395 15:49:48 -524.402508 30.9474 BFGS: 396 15:49:49 -526.197473 30.8257 BFGS: 397 15:49:50 -527.533484 30.7346 BFGS: 398 15:49:50 -529.814061 30.5104 BFGS: 399 15:49:51 -534.892833 30.4926 BFGS: 400 15:49:52 -539.119872 30.4766 BFGS: 401 15:49:53 -543.067773 30.3357 BFGS: 402 15:49:54 -546.733374 30.1082 BFGS: 403 15:49:55 -549.274170 29.8030 BFGS: 404 15:49:56 -551.968974 29.4313 BFGS: 405 15:49:56 -554.509393 29.0588 BFGS: 406 15:49:57 -557.122665 28.6830 BFGS: 407 15:49:58 -559.828522 28.3052 BFGS: 408 15:49:59 -562.667294 27.9229 BFGS: 409 15:49:59 -565.681400 27.5206 BFGS: 410 15:49:59 -568.932357 27.0836 BFGS: 411 15:50:00 -572.490545 26.5936 BFGS: 412 15:50:00 -576.442803 26.0068 BFGS: 413 15:50:01 -580.846345 25.2577 BFGS: 414 15:50:02 -585.477604 24.2252 BFGS: 415 15:50:03 -588.737135 23.0913 BFGS: 416 15:50:03 -590.675073 22.0440 BFGS: 417 15:50:04 -592.239659 21.2263 BFGS: 418 15:50:05 -593.683420 20.8562 BFGS: 419 15:50:05 -595.175178 20.9065 BFGS: 420 15:50:06 -596.748569 21.3337 BFGS: 421 15:50:07 -598.395754 22.0827 BFGS: 422 15:50:08 -600.097212 23.0810 BFGS: 423 15:50:09 -601.835083 24.2564 BFGS: 424 15:50:09 -603.601544 25.5412 BFGS: 425 15:50:10 -605.409407 26.8870 BFGS: 426 15:50:12 -607.277858 28.2744 BFGS: 427 15:50:14 -609.173344 29.6549 BFGS: 428 15:50:14 -611.044699 30.9663 BFGS: 429 15:50:14 -612.852689 32.1602 BFGS: 430 15:50:15 -614.560881 33.1745 BFGS: 431 15:50:16 -616.163840 33.9358 BFGS: 432 15:50:17 -617.687277 34.3110 BFGS: 433 15:50:18 -619.222289 34.0832 BFGS: 434 15:50:18 -620.970252 32.9400 BFGS: 435 15:50:19 -623.193697 30.5512 BFGS: 436 15:50:20 -625.725110 27.1420 BFGS: 437 15:50:20 -628.185188 23.2339 BFGS: 438 15:50:21 -630.183374 19.4194 BFGS: 439 15:50:21 -631.697571 16.0898 BFGS: 440 15:50:22 -632.588671 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15:50:42 -653.035576 15.5626 BFGS: 467 15:50:43 -653.809213 15.6879 BFGS: 468 15:50:44 -654.588047 15.8209 BFGS: 469 15:50:45 -655.374885 15.9641 BFGS: 470 15:50:45 -656.179534 16.1268 BFGS: 471 15:50:46 -657.007132 16.3096 BFGS: 472 15:50:46 -657.864678 16.5168 BFGS: 473 15:50:47 -658.760066 16.7496 BFGS: 474 15:50:48 -659.709761 17.0222 BFGS: 475 15:50:49 -660.713841 17.3226 BFGS: 476 15:50:50 -661.798698 17.6788 BFGS: 477 15:50:50 -662.969559 18.0849 BFGS: 478 15:50:52 -664.249137 18.5513 BFGS: 479 15:50:52 -665.630553 19.0663 BFGS: 480 15:50:53 -667.143458 19.6498 BFGS: 481 15:50:54 -668.759577 20.2624 BFGS: 482 15:50:55 -670.442631 20.9042 BFGS: 483 15:50:55 -672.095413 21.4794 BFGS: 484 15:50:56 -673.760273 22.0510 BFGS: 485 15:50:57 -675.372553 22.4583 BFGS: 486 15:50:57 -677.030578 22.9627 BFGS: 487 15:50:58 -678.378846 23.0097 BFGS: 488 15:50:58 -679.888985 23.4134 BFGS: 489 15:50:58 -680.939894 23.1003 BFGS: 490 15:50:59 -681.943486 22.6557 BFGS: 491 15:50:59 -682.539825 21.7960 BFGS: 492 15:51:00 -683.360016 20.3392 BFGS: 493 15:51:00 -683.973945 18.9855 BFGS: 494 15:51:01 -684.489855 17.6754 BFGS: 495 15:51:01 -684.948112 16.3709 BFGS: 496 15:51:02 -685.382404 15.0558 BFGS: 497 15:51:02 -685.835353 13.6915 BFGS: 498 15:51:02 -686.367385 12.2318 BFGS: 499 15:51:03 -687.092672 10.6014 BFGS: 500 15:51:04 -688.233337 10.8552 BFGS: 501 15:51:04 -690.017616 12.2227 BFGS: 502 15:51:05 -691.966589 13.6459 BFGS: 503 15:51:05 -694.078032 15.0225 BFGS: 504 15:51:06 -696.303647 16.3200 BFGS: 505 15:51:08 -698.602317 18.2113 BFGS: 506 15:51:08 -700.944119 20.5136 BFGS: 507 15:51:09 -703.316756 22.7815 BFGS: 508 15:51:10 -705.721429 25.0197 BFGS: 509 15:51:10 -708.180195 27.1866 BFGS: 510 15:51:11 -710.589068 29.0837 BFGS: 511 15:51:11 -712.930281 30.5206 BFGS: 512 15:51:12 -715.327873 31.5066 BFGS: 513 15:51:13 -717.850069 32.0346 BFGS: 514 15:51:13 -720.541828 32.1397 BFGS: 515 15:51:14 -723.424161 31.8455 BFGS: 516 15:51:15 -726.528829 31.2053 BFGS: 517 15:51:15 -729.845478 30.2402 BFGS: 518 15:51:16 -733.370469 29.0095 BFGS: 519 15:51:16 -737.070612 27.5412 BFGS: 520 15:51:17 -740.924489 25.8732 BFGS: 521 15:51:17 -744.887115 24.0203 BFGS: 522 15:51:18 -748.917517 21.9939 BFGS: 523 15:51:19 -752.975055 19.7799 BFGS: 524 15:51:20 -757.031045 17.3649 BFGS: 525 15:51:20 -761.072710 15.8111 BFGS: 526 15:51:22 -764.660551 14.3863 BFGS: 527 15:51:23 -767.439718 12.9032 BFGS: 528 15:51:24 -769.978646 11.5265 BFGS: 529 15:51:25 -772.421707 12.0471 BFGS: 530 15:51:26 -774.919562 13.1919 BFGS: 531 15:51:27 -777.487513 14.4273 BFGS: 532 15:51:28 -780.099204 15.5920 BFGS: 533 15:51:29 -782.723515 16.6632 BFGS: 534 15:51:30 -785.395340 17.5703 BFGS: 535 15:51:30 -788.152688 18.3132 BFGS: 536 15:51:31 -791.041868 18.9218 BFGS: 537 15:51:32 -793.955808 19.3218 BFGS: 538 15:51:33 -796.940019 19.3147 BFGS: 539 15:51:33 -799.807379 18.0388 BFGS: 540 15:51:33 -802.153762 17.1032 BFGS: 541 15:51:34 -803.894917 16.7770 BFGS: 542 15:51:34 -805.826018 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-851.297258 9.2214 BFGS: 569 15:51:45 -852.016087 9.5287 BFGS: 570 15:51:46 -852.663993 9.8124 BFGS: 571 15:51:47 -853.260065 10.0650 BFGS: 572 15:51:48 -853.821285 10.2872 BFGS: 573 15:51:48 -854.360416 10.4677 BFGS: 574 15:51:49 -854.884645 10.6189 BFGS: 575 15:51:50 -855.399244 10.7288 BFGS: 576 15:51:51 -855.905476 10.8163 BFGS: 577 15:51:52 -856.402882 10.8673 BFGS: 578 15:51:53 -856.888517 10.9049 BFGS: 579 15:51:54 -857.361220 10.9285 BFGS: 580 15:51:55 -857.816777 10.9283 BFGS: 581 15:51:56 -858.255322 10.9192 BFGS: 582 15:51:56 -858.669191 10.8947 BFGS: 583 15:51:56 -859.060380 10.8738 BFGS: 584 15:51:56 -859.425030 10.8419 BFGS: 585 15:51:57 -859.767260 10.8153 BFGS: 586 15:51:58 -860.086922 10.7675 BFGS: 587 15:51:58 -860.385634 10.7068 BFGS: 588 15:51:59 -860.663636 10.6406 BFGS: 589 15:52:00 -860.927113 10.5288 BFGS: 590 15:52:01 -861.178429 10.4228 BFGS: 591 15:52:03 -861.436423 10.1997 BFGS: 592 15:52:03 -861.717162 10.0241 BFGS: 593 15:52:04 -862.090313 9.9684 BFGS: 594 15:52:04 -862.660598 9.1557 BFGS: 595 15:52:04 -863.606654 8.5759 BFGS: 596 15:52:06 -864.639219 7.7469 BFGS: 597 15:52:07 -865.292942 6.9043 BFGS: 598 15:52:07 -865.767973 6.9339 BFGS: 599 15:52:07 -866.262954 6.5228 BFGS: 600 15:52:08 -866.711765 6.2871 BFGS: 601 15:52:08 -867.153691 5.8125 BFGS: 602 15:52:09 -867.564147 5.3400 BFGS: 603 15:52:11 -867.931364 4.7979 BFGS: 604 15:52:11 -868.400998 4.7194 BFGS: 605 15:52:12 -869.028664 4.7101 BFGS: 606 15:52:12 -869.757086 5.0071 BFGS: 607 15:52:13 -870.926701 5.1984 BFGS: 608 15:52:14 -872.548395 6.1604 BFGS: 609 15:52:15 -874.799519 6.6018 BFGS: 610 15:52:16 -877.495735 7.8070 BFGS: 611 15:52:17 -880.778203 8.3003 BFGS: 612 15:52:19 -884.259831 9.5871 BFGS: 613 15:52:20 -887.187550 9.5611 BFGS: 614 15:52:20 -890.900683 10.3738 BFGS: 615 15:52:21 -893.381820 11.1660 BFGS: 616 15:52:21 -895.261148 11.8908 BFGS: 617 15:52:22 -896.679121 12.4021 BFGS: 618 15:52:23 -897.952515 12.8033 BFGS: 619 15:52:24 -899.120096 13.1174 BFGS: 620 15:52:24 -900.257814 13.4244 BFGS: 621 15:52:25 -901.353681 13.7295 BFGS: 622 15:52:26 -902.452316 14.0603 BFGS: 623 15:52:27 -903.532434 14.4013 BFGS: 624 15:52:29 -904.613800 14.7773 BFGS: 625 15:52:30 -905.694214 15.1741 BFGS: 626 15:52:30 -906.788022 15.6089 BFGS: 627 15:52:31 -907.881876 16.0662 BFGS: 628 15:52:31 -908.997434 16.6624 BFGS: 629 15:52:32 -910.113964 17.4925 BFGS: 630 15:52:33 -911.283727 18.4657 BFGS: 631 15:52:34 -912.404020 19.5514 BFGS: 632 15:52:35 -913.651710 20.9773 BFGS: 633 15:52:36 -914.638256 22.3863 BFGS: 634 15:52:37 -915.790812 24.5350 BFGS: 635 15:52:38 -916.326781 25.5264 BFGS: 636 15:52:38 -917.551457 27.0392 BFGS: 637 15:52:39 -919.234916 27.2412 BFGS: 638 15:52:40 -921.682412 28.3212 BFGS: 639 15:52:41 -924.093044 30.0307 BFGS: 640 15:52:41 -926.682139 31.7147 BFGS: 641 15:52:41 -929.364494 33.3403 BFGS: 642 15:52:42 -932.119810 34.8529 BFGS: 643 15:52:43 -934.842178 36.1961 BFGS: 644 15:52:43 -937.547454 37.3338 BFGS: 645 15:52:44 -940.264932 38.1977 BFGS: 646 15:52:44 -943.060719 38.7059 BFGS: 647 15:52:46 -946.053770 38.7479 BFGS: 648 15:52:47 -949.447122 38.1723 BFGS: 649 15:52:47 -953.517278 36.7611 BFGS: 650 15:52:48 -958.622368 34.3909 BFGS: 651 15:52:50 -965.239186 31.1435 BFGS: 652 15:52:51 -973.988871 27.0592 BFGS: 653 15:52:52 -982.589807 23.3159 BFGS: 654 15:52:53 -991.267436 19.7974 BFGS: 655 15:52:53 -1000.022001 17.0116 BFGS: 656 15:52:54 -1008.819199 17.1538 BFGS: 657 15:52:55 -1017.304171 16.4766 BFGS: 658 15:52:56 -1024.689661 15.5140 BFGS: 659 15:52:56 -1029.469576 14.5577 BFGS: 660 15:52:58 -1035.242935 13.8959 BFGS: 661 15:52:59 -1040.085670 13.8868 BFGS: 662 15:53:00 -1045.206794 13.5603 BFGS: 663 15:53:01 -1049.998689 12.6303 BFGS: 664 15:53:01 -1054.004414 11.2724 BFGS: 665 15:53:02 -1057.371808 9.6287 BFGS: 666 15:53:03 -1060.757603 8.1496 BFGS: 667 15:53:05 -1064.113763 6.7082 BFGS: 668 15:53:05 -1066.942470 7.2326 BFGS: 669 15:53:06 -1069.420188 7.8519 BFGS: 670 15:53:07 -1071.613149 8.7485 BFGS: 671 15:53:08 -1073.709625 9.4588 BFGS: 672 15:53:09 -1075.848273 10.1232 BFGS: 673 15:53:10 -1078.157034 10.1986 BFGS: 674 15:53:10 -1080.658268 10.0601 BFGS: 675 15:53:12 -1083.269276 9.1966 BFGS: 676 15:53:13 -1085.989574 9.6344 BFGS: 677 15:53:13 -1088.905873 10.5584 BFGS: 678 15:53:14 -1092.111004 10.7733 BFGS: 679 15:53:15 -1095.650451 10.5382 BFGS: 680 15:53:16 -1099.288244 8.6801 BFGS: 681 15:53:17 -1102.416306 6.7785 BFGS: 682 15:53:18 -1103.774292 4.6855 BFGS: 683 15:53:20 -1104.261566 3.2048 BFGS: 684 15:53:20 -1104.414670 2.6845 BFGS: 685 15:53:21 -1104.502027 2.2981 BFGS: 686 15:53:22 -1104.579817 2.2458 BFGS: 687 15:53:23 -1104.614662 2.2772 BFGS: 688 15:53:23 -1104.667254 2.3660 BFGS: 689 15:53:24 -1104.689150 2.3272 BFGS: 690 15:53:25 -1104.778534 2.4790 BFGS: 691 15:53:26 -1104.822754 2.5759 BFGS: 692 15:53:27 -1104.919327 2.7569 BFGS: 693 15:53:29 -1105.034677 2.9766 BFGS: 694 15:53:30 -1105.171761 2.9909 BFGS: 695 15:53:31 -1105.325703 2.8189 BFGS: 696 15:53:33 -1105.500466 2.3954 BFGS: 697 15:53:35 -1105.681679 2.1203 BFGS: 698 15:53:36 -1105.825431 1.7882 BFGS: 699 15:53:36 -1105.855556 1.6915 BFGS: 700 15:53:38 -1105.870305 1.6624 BFGS: 701 15:53:39 -1105.875998 1.6691 BFGS: 702 15:53:39 -1105.878790 1.6602 BFGS: 703 15:53:40 -1105.879823 1.6549 BFGS: 704 15:53:41 -1105.880549 1.6502 BFGS: 705 15:53:42 -1105.881178 1.6500 BFGS: 706 15:53:43 -1105.883053 1.6507 BFGS: 707 15:53:44 -1105.886872 1.6545 BFGS: 708 15:53:44 -1105.896164 1.6564 BFGS: 709 15:53:46 -1105.915331 1.6510 BFGS: 710 15:53:47 -1105.958274 1.5819 BFGS: 711 15:53:48 -1106.033145 1.3517 BFGS: 712 15:53:48 -1106.137294 1.2226 BFGS: 713 15:53:49 -1106.220898 0.8328 BFGS: 714 15:53:50 -1106.252561 0.3365 BFGS: 715 15:53:51 -1106.258489 0.2361 BFGS: 716 15:53:52 -1106.259252 0.2171 BFGS: 717 15:53:52 -1106.259438 0.1967 BFGS: 718 15:53:53 -1106.259548 0.1888 BFGS: 719 15:53:53 -1106.259596 0.1797 BFGS: 720 15:53:54 -1106.259614 0.1913 BFGS: 721 15:53:55 -1106.259620 0.1941 BFGS: 722 15:53:55 -1106.259629 0.2003 BFGS: 723 15:53:55 -1106.259637 0.2026 BFGS: 724 15:53:56 -1106.259674 0.2100 BFGS: 725 15:53:56 -1106.259754 0.2187 BFGS: 726 15:53:56 -1106.259974 0.2316 BFGS: 727 15:53:57 -1106.260493 0.2446 BFGS: 728 15:53:57 -1106.261632 0.2457 BFGS: 729 15:53:58 -1106.263529 0.2062 BFGS: 730 15:53:58 -1106.265424 0.1307 BFGS: 731 15:53:59 -1106.266245 0.0385 BFGS: 732 15:53:59 -1106.266366 0.0045 BFGS: 733 15:54:00 -1106.266371 0.0007 BFGS: 734 15:54:00 -1106.266372 0.0001 BFGS: 735 15:54:01 -1106.266372 0.0000 BFGS: 736 15:54:01 -1106.266372 0.0000 BFGS: 737 15:54:02 -1106.266372 0.0000 BFGS: 738 15:54:02 -1106.266372 0.0000 BFGS: 739 15:54:03 -1106.266372 0.0000 Minimization converged after 739 steps. Maximum force component: 1.3522379574602646e-08 eV/Angstrom Maximum stress component: 5.195121612401167e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.40624532e-01 3.11199416e-01 3.21670712e-01] [4.59375468e-01 6.88800584e-01 8.21670712e-01] [1.88800584e-01 4.06245318e-02 5.71670712e-01] [8.11199416e-01 9.59375468e-01 7.16707118e-02] [9.59375468e-01 8.11199416e-01 9.28329288e-01] [4.06245318e-02 1.88800584e-01 4.28329288e-01] [3.11199416e-01 5.40624532e-01 6.78329288e-01] [6.88800584e-01 4.59375468e-01 1.78329288e-01] [3.70046202e-01 1.48115280e-01 1.97518553e-01] [6.29953798e-01 8.51884720e-01 6.97518553e-01] [3.51884720e-01 8.70046202e-01 4.47518553e-01] [6.48115280e-01 1.29953798e-01 9.47518553e-01] [1.29953798e-01 6.48115280e-01 5.24814474e-02] [8.70046202e-01 3.51884720e-01 5.52481447e-01] [1.48115280e-01 3.70046202e-01 8.02481447e-01] [8.51884720e-01 6.29953798e-01 3.02481447e-01] [6.53200375e-01 1.64922185e-01 1.62978878e-01] [3.46799625e-01 8.35077815e-01 6.62978878e-01] [3.35077815e-01 1.53200375e-01 4.12978878e-01] [6.64922185e-01 8.46799625e-01 9.12978878e-01] [8.46799625e-01 6.64922185e-01 8.70211215e-02] [1.53200375e-01 3.35077815e-01 5.87021122e-01] [1.64922185e-01 6.53200375e-01 8.37021122e-01] [8.35077815e-01 3.46799625e-01 3.37021122e-01] [4.13754225e-01 4.13754225e-01 9.34285361e-30] [5.86245775e-01 5.86245775e-01 5.00000000e-01] [8.62457753e-02 9.13754225e-01 2.50000000e-01] [9.13754225e-01 8.62457753e-02 7.50000000e-01] [5.16526523e-01 7.89063861e-01 1.82379164e-01] [4.83473477e-01 2.10936139e-01 6.82379164e-01] [7.10936139e-01 1.65265230e-02 4.32379164e-01] [2.89063861e-01 9.83473477e-01 9.32379164e-01] [9.83473477e-01 2.89063861e-01 6.76208364e-02] [1.65265230e-02 7.10936139e-01 5.67620836e-01] [7.89063861e-01 5.16526523e-01 8.17620836e-01] [2.10936139e-01 4.83473477e-01 3.17620836e-01]] cellpar = Cell([[4.543072056967678, 3.000832009973392e-35, -3.9499342407723235e-35], [-5.76606051059497e-35, 4.543072056967766, -9.297003824532282e-17], [-1.7390647716163016e-34, -1.0830881050568084e-16, 5.9618803647236165]]) forces = [[ 1.91809101e-09 -2.71675002e-09 -9.63883000e-09] [-1.91809101e-09 2.71675002e-09 -9.63883000e-09] [ 2.71675002e-09 1.91809101e-09 -9.63883000e-09] [-2.71675002e-09 -1.91809101e-09 -9.63883000e-09] [-1.91809101e-09 -2.71675002e-09 9.63883000e-09] [ 1.91809101e-09 2.71675002e-09 9.63883000e-09] [-2.71675002e-09 1.91809101e-09 9.63883000e-09] [ 2.71675002e-09 -1.91809101e-09 9.63883000e-09] [-1.98587881e-09 3.89862357e-09 -2.83407247e-09] [ 1.98587881e-09 -3.89862357e-09 -2.83407247e-09] [-3.89862357e-09 -1.98587881e-09 -2.83407247e-09] [ 3.89862357e-09 1.98587881e-09 -2.83407247e-09] [ 1.98587881e-09 3.89862357e-09 2.83407247e-09] [-1.98587881e-09 -3.89862357e-09 2.83407247e-09] [ 3.89862357e-09 -1.98587881e-09 2.83407247e-09] [-3.89862357e-09 1.98587881e-09 2.83407247e-09] [ 1.28063049e-08 -1.31727453e-09 -4.77608247e-09] [-1.28063049e-08 1.31727453e-09 -4.77608247e-09] [ 1.31727453e-09 1.28063049e-08 -4.77608247e-09] [-1.31727453e-09 -1.28063049e-08 -4.77608247e-09] [-1.28063049e-08 -1.31727453e-09 4.77608247e-09] [ 1.28063049e-08 1.31727453e-09 4.77608247e-09] [-1.31727453e-09 1.28063049e-08 4.77608247e-09] [ 1.31727453e-09 -1.28063049e-08 4.77608247e-09] [-1.35223796e-08 -1.35223796e-08 2.76723796e-25] [ 1.35223796e-08 1.35223796e-08 -2.76723796e-25] [ 1.35223796e-08 -1.35223796e-08 2.76648547e-25] [-1.35223796e-08 1.35223796e-08 -2.76723796e-25] [ 3.03833260e-09 -4.56750450e-09 -4.48439912e-09] [-3.03833260e-09 4.56750450e-09 -4.48439912e-09] [ 4.56750450e-09 3.03833260e-09 -4.48439912e-09] [-4.56750450e-09 -3.03833260e-09 -4.48439912e-09] [-3.03833260e-09 -4.56750450e-09 4.48439912e-09] [ 3.03833260e-09 4.56750450e-09 4.48439912e-09] [-4.56750450e-09 3.03833260e-09 4.48439912e-09] [ 4.56750450e-09 -3.03833260e-09 4.48439912e-09]] stress = [-5.19512161e-10 -5.19512161e-10 -4.98703944e-10 5.76774363e-26 9.89797678e-45 -1.43689135e-60] energy per atom = -30.729621432252266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0