element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:16:27 -1867.620461 10.883171 BFGS: 1 16:16:29 -1947.041379 5.110518 BFGS: 2 16:16:30 -1948.527078 7.509323 BFGS: 3 16:16:32 -1927.133035 7.101675 BFGS: 4 16:16:34 -1944.808937 7.847643 BFGS: 5 16:16:37 -1916.312013 11.827378 BFGS: 6 16:16:39 -1943.600426 5.715058 BFGS: 7 16:16:41 -1944.381868 10.410749 BFGS: 8 16:16:43 -1953.951010 3.498970 BFGS: 9 16:16:45 -1956.053377 6.014457 BFGS: 10 16:16:47 -1955.410501 6.544583 BFGS: 11 16:16:48 -1957.834420 3.790169 BFGS: 12 16:16:50 -1958.364953 3.191131 BFGS: 13 16:16:52 -1958.881334 1.870299 BFGS: 14 16:16:54 -1959.094208 1.010407 BFGS: 15 16:16:55 -1959.148070 0.223070 BFGS: 16 16:16:56 -1959.152573 0.061931 BFGS: 17 16:16:57 -1959.153141 0.090197 BFGS: 18 16:16:59 -1959.153839 0.087921 BFGS: 19 16:17:00 -1959.155723 0.073684 BFGS: 20 16:17:02 -1959.156831 0.072119 BFGS: 21 16:17:04 -1959.159074 0.069076 BFGS: 22 16:17:06 -1959.164133 0.066922 BFGS: 23 16:17:08 -1959.170912 0.102085 BFGS: 24 16:17:09 -1959.178514 0.126006 BFGS: 25 16:17:11 -1959.186765 0.142709 BFGS: 26 16:17:12 -1959.195486 0.155034 BFGS: 27 16:17:13 -1959.204554 0.164536 BFGS: 28 16:17:15 -1959.213882 0.173138 BFGS: 29 16:17:17 -1959.223411 0.181009 BFGS: 30 16:17:18 -1959.233100 0.187727 BFGS: 31 16:17:20 -1959.242920 0.193571 BFGS: 32 16:17:21 -1959.252848 0.198740 BFGS: 33 16:17:23 -1959.262867 0.203376 BFGS: 34 16:17:24 -1959.272967 0.207585 BFGS: 35 16:17:25 -1959.283137 0.211445 BFGS: 36 16:17:27 -1959.293369 0.215015 BFGS: 37 16:17:29 -1959.303658 0.218341 BFGS: 38 16:17:30 -1959.313998 0.221458 BFGS: 39 16:17:31 -1959.324386 0.224396 BFGS: 40 16:17:33 -1959.334817 0.227177 BFGS: 41 16:17:35 -1959.345289 0.229818 BFGS: 42 16:17:36 -1959.355799 0.232335 BFGS: 43 16:17:37 -1959.366345 0.234742 BFGS: 44 16:17:39 -1959.376925 0.237048 BFGS: 45 16:17:40 -1959.387536 0.239262 BFGS: 46 16:17:42 -1959.398177 0.241393 BFGS: 47 16:17:43 -1959.408846 0.243447 BFGS: 48 16:17:44 -1959.419543 0.245431 BFGS: 49 16:17:46 -1959.430265 0.247348 BFGS: 50 16:17:47 -1959.441011 0.249205 BFGS: 51 16:17:48 -1959.451781 0.251004 BFGS: 52 16:17:50 -1959.462573 0.252750 BFGS: 53 16:17:51 -1959.473386 0.254446 BFGS: 54 16:17:52 -1959.484220 0.256096 BFGS: 55 16:17:54 -1959.495073 0.257701 BFGS: 56 16:17:55 -1959.505945 0.259264 BFGS: 57 16:17:56 -1959.516834 0.260788 BFGS: 58 16:17:58 -1959.527741 0.262274 BFGS: 59 16:17:59 -1959.538664 0.263724 BFGS: 60 16:18:01 -1959.549602 0.265141 BFGS: 61 16:18:03 -1959.560556 0.266526 BFGS: 62 16:18:04 -1959.571525 0.267880 BFGS: 63 16:18:06 -1959.582508 0.269204 BFGS: 64 16:18:07 -1959.593504 0.270500 BFGS: 65 16:18:09 -1959.604513 0.271770 BFGS: 66 16:18:10 -1959.615535 0.273013 BFGS: 67 16:18:12 -1959.626568 0.274232 BFGS: 68 16:18:13 -1959.637614 0.275427 BFGS: 69 16:18:15 -1959.648670 0.276598 BFGS: 70 16:18:16 -1959.659738 0.277748 BFGS: 71 16:18:18 -1959.670815 0.278876 BFGS: 72 16:18:20 -1959.681903 0.279983 BFGS: 73 16:18:21 -1959.693000 0.281071 BFGS: 74 16:18:23 -1959.704107 0.282139 BFGS: 75 16:18:24 -1959.715223 0.283188 BFGS: 76 16:18:26 -1959.726347 0.284219 BFGS: 77 16:18:27 -1959.737479 0.285232 BFGS: 78 16:18:29 -1959.748620 0.286228 BFGS: 79 16:18:30 -1959.759768 0.287207 BFGS: 80 16:18:32 -1959.770923 0.288170 BFGS: 81 16:18:33 -1959.782086 0.289117 BFGS: 82 16:18:35 -1959.793255 0.290048 BFGS: 83 16:18:37 -1959.804430 0.290964 BFGS: 84 16:18:38 -1959.815612 0.291866 BFGS: 85 16:18:39 -1959.826800 0.292752 BFGS: 86 16:18:40 -1959.837993 0.293625 BFGS: 87 16:18:42 -1959.849191 0.294484 BFGS: 88 16:18:43 -1959.860395 0.295329 BFGS: 89 16:18:45 -1959.871603 0.296161 BFGS: 90 16:18:47 -1959.882816 0.296980 BFGS: 91 16:18:49 -1959.894033 0.297786 BFGS: 92 16:18:50 -1959.905254 0.298579 BFGS: 93 16:18:51 -1959.916479 0.299360 BFGS: 94 16:18:53 -1959.927707 0.300129 BFGS: 95 16:18:54 -1959.938939 0.300885 BFGS: 96 16:18:55 -1959.950173 0.301630 BFGS: 97 16:18:56 -1959.961410 0.302364 BFGS: 98 16:18:57 -1959.972650 0.303085 BFGS: 99 16:18:59 -1959.983892 0.303796 BFGS: 100 16:19:00 -1959.995136 0.304495 BFGS: 101 16:19:01 -1960.006382 0.305183 BFGS: 102 16:19:03 -1960.017629 0.305861 BFGS: 103 16:19:05 -1960.028877 0.306527 BFGS: 104 16:19:07 -1960.040127 0.307183 BFGS: 105 16:19:08 -1960.051377 0.307829 BFGS: 106 16:19:09 -1960.062628 0.308464 BFGS: 107 16:19:10 -1960.073879 0.309089 BFGS: 108 16:19:12 -1960.085130 0.309703 BFGS: 109 16:19:13 -1960.096381 0.310308 BFGS: 110 16:19:14 -1960.107631 0.310902 BFGS: 111 16:19:16 -1960.118881 0.311486 BFGS: 112 16:19:17 -1960.130130 0.312061 BFGS: 113 16:19:19 -1960.141378 0.312626 BFGS: 114 16:19:20 -1960.152624 0.313181 BFGS: 115 16:19:22 -1960.163869 0.313727 BFGS: 116 16:19:23 -1960.175112 0.314263 BFGS: 117 16:19:24 -1960.186352 0.314789 BFGS: 118 16:19:25 -1960.197591 0.315306 BFGS: 119 16:19:26 -1960.208826 0.315814 BFGS: 120 16:19:28 -1960.220059 0.316312 BFGS: 121 16:19:29 -1960.231289 0.316801 BFGS: 122 16:19:30 -1960.242515 0.317281 BFGS: 123 16:19:31 -1960.253738 0.317751 BFGS: 124 16:19:32 -1960.264957 0.318213 BFGS: 125 16:19:33 -1960.276172 0.318665 BFGS: 126 16:19:34 -1960.287383 0.319108 BFGS: 127 16:19:36 -1960.298589 0.319542 BFGS: 128 16:19:37 -1960.309790 0.319967 BFGS: 129 16:19:38 -1960.320987 0.320383 BFGS: 130 16:19:39 -1960.332178 0.320790 BFGS: 131 16:19:41 -1960.343363 0.321188 BFGS: 132 16:19:42 -1960.354543 0.321577 BFGS: 133 16:19:44 -1960.365717 0.321957 BFGS: 134 16:19:46 -1960.376884 0.322329 BFGS: 135 16:19:47 -1960.388045 0.322691 BFGS: 136 16:19:49 -1960.399199 0.323044 BFGS: 137 16:19:50 -1960.410346 0.323389 BFGS: 138 16:19:52 -1960.421486 0.323724 BFGS: 139 16:19:53 -1960.432619 0.324051 BFGS: 140 16:19:55 -1960.443743 0.324368 BFGS: 141 16:19:57 -1960.454860 0.324677 BFGS: 142 16:19:59 -1960.465968 0.324977 BFGS: 143 16:20:01 -1960.477067 0.325268 BFGS: 144 16:20:02 -1960.488158 0.325550 BFGS: 145 16:20:04 -1960.499240 0.325823 BFGS: 146 16:20:05 -1960.510313 0.326088 BFGS: 147 16:20:07 -1960.521376 0.326343 BFGS: 148 16:20:08 -1960.532429 0.326589 BFGS: 149 16:20:10 -1960.543472 0.326827 BFGS: 150 16:20:12 -1960.554505 0.327055 BFGS: 151 16:20:13 -1960.565527 0.327274 BFGS: 152 16:20:14 -1960.576538 0.327484 BFGS: 153 16:20:15 -1960.587538 0.327686 BFGS: 154 16:20:16 -1960.598527 0.327878 BFGS: 155 16:20:17 -1960.609504 0.328061 BFGS: 156 16:20:18 -1960.620469 0.328362 BFGS: 157 16:20:19 -1960.631422 0.328742 BFGS: 158 16:20:21 -1960.642362 0.329113 BFGS: 159 16:20:23 -1960.653290 0.329473 BFGS: 160 16:20:24 -1960.664205 0.329824 BFGS: 161 16:20:25 -1960.675106 0.330164 BFGS: 162 16:20:26 -1960.685994 0.330495 BFGS: 163 16:20:28 -1960.696868 0.330815 BFGS: 164 16:20:29 -1960.707728 0.331125 BFGS: 165 16:20:31 -1960.718574 0.331424 BFGS: 166 16:20:33 -1960.729405 0.331713 BFGS: 167 16:20:35 -1960.740221 0.331992 BFGS: 168 16:20:36 -1960.751021 0.332260 BFGS: 169 16:20:38 -1960.761807 0.332517 BFGS: 170 16:20:40 -1960.772576 0.332764 BFGS: 171 16:20:41 -1960.783330 0.332999 BFGS: 172 16:20:43 -1960.794067 0.333224 BFGS: 173 16:20:44 -1960.804788 0.333438 BFGS: 174 16:20:46 -1960.815492 0.333640 BFGS: 175 16:20:48 -1960.826178 0.333832 BFGS: 176 16:20:49 -1960.836847 0.334012 BFGS: 177 16:20:51 -1960.847499 0.334180 BFGS: 178 16:20:53 -1960.858132 0.334338 BFGS: 179 16:20:55 -1960.868747 0.334483 BFGS: 180 16:20:56 -1960.879343 0.334617 BFGS: 181 16:20:58 -1960.889921 0.334739 BFGS: 182 16:20:59 -1960.900479 0.334849 BFGS: 183 16:21:01 -1960.911018 0.334948 BFGS: 184 16:21:03 -1960.921537 0.335034 BFGS: 185 16:21:04 -1960.932036 0.335108 BFGS: 186 16:21:06 -1960.942514 0.335169 BFGS: 187 16:21:07 -1960.952972 0.335218 BFGS: 188 16:21:09 -1960.963408 0.335255 BFGS: 189 16:21:11 -1960.973824 0.335279 BFGS: 190 16:21:12 -1960.984217 0.335290 BFGS: 191 16:21:14 -1960.994589 0.335288 BFGS: 192 16:21:15 -1961.004939 0.335273 BFGS: 193 16:21:16 -1961.015266 0.335245 BFGS: 194 16:21:17 -1961.025570 0.335204 BFGS: 195 16:21:19 -1961.035851 0.335149 BFGS: 196 16:21:20 -1961.046109 0.335081 BFGS: 197 16:21:21 -1961.056343 0.334999 BFGS: 198 16:21:23 -1961.066553 0.334903 BFGS: 199 16:21:24 -1961.076738 0.334794 BFGS: 200 16:21:26 -1961.086899 0.334670 BFGS: 201 16:21:28 -1961.097034 0.334532 BFGS: 202 16:21:29 -1961.107144 0.334380 BFGS: 203 16:21:31 -1961.117229 0.334213 BFGS: 204 16:21:33 -1961.127287 0.334032 BFGS: 205 16:21:34 -1961.137320 0.333836 BFGS: 206 16:21:36 -1961.147325 0.333625 BFGS: 207 16:21:37 -1961.157304 0.333399 BFGS: 208 16:21:39 -1961.167255 0.333158 BFGS: 209 16:21:40 -1961.177178 0.332901 BFGS: 210 16:21:42 -1961.187074 0.332629 BFGS: 211 16:21:43 -1961.196941 0.332342 BFGS: 212 16:21:45 -1961.206779 0.332038 BFGS: 213 16:21:46 -1961.216589 0.331718 BFGS: 214 16:21:47 -1961.226369 0.331383 BFGS: 215 16:21:48 -1961.236120 0.331031 BFGS: 216 16:21:50 -1961.245840 0.330662 BFGS: 217 16:21:51 -1961.255530 0.330277 BFGS: 218 16:21:53 -1961.265189 0.329874 BFGS: 219 16:21:54 -1961.274818 0.329455 BFGS: 220 16:21:54 -1961.284415 0.329019 BFGS: 221 16:21:55 -1961.293980 0.328565 BFGS: 222 16:21:56 -1961.303513 0.328094 BFGS: 223 16:21:58 -1961.313013 0.327605 BFGS: 224 16:21:59 -1961.322481 0.327098 BFGS: 225 16:22:00 -1961.331916 0.326572 BFGS: 226 16:22:01 -1961.341317 0.326029 BFGS: 227 16:22:03 -1961.350684 0.325467 BFGS: 228 16:22:04 -1961.360016 0.324886 BFGS: 229 16:22:05 -1961.369314 0.324286 BFGS: 230 16:22:07 -1961.378578 0.323667 BFGS: 231 16:22:08 -1961.387805 0.323028 BFGS: 232 16:22:09 -1961.396997 0.322371 BFGS: 233 16:22:10 -1961.406153 0.321693 BFGS: 234 16:22:12 -1961.415272 0.320995 BFGS: 235 16:22:13 -1961.424355 0.320277 BFGS: 236 16:22:15 -1961.433400 0.319538 BFGS: 237 16:22:16 -1961.442407 0.318779 BFGS: 238 16:22:17 -1961.451377 0.317999 BFGS: 239 16:22:18 -1961.460307 0.317197 BFGS: 240 16:22:19 -1961.469200 0.316375 BFGS: 241 16:22:20 -1961.478052 0.315530 BFGS: 242 16:22:21 -1961.486866 0.314664 BFGS: 243 16:22:22 -1961.495639 0.313775 BFGS: 244 16:22:24 -1961.504372 0.312864 BFGS: 245 16:22:25 -1961.513064 0.311930 BFGS: 246 16:22:26 -1961.521714 0.310973 BFGS: 247 16:22:28 -1961.530323 0.309993 BFGS: 248 16:22:29 -1961.538890 0.308989 BFGS: 249 16:22:30 -1961.547415 0.307962 BFGS: 250 16:22:31 -1961.555896 0.306910 BFGS: 251 16:22:32 -1961.564335 0.305834 BFGS: 252 16:22:34 -1961.572729 0.304733 BFGS: 253 16:22:35 -1961.581079 0.303607 BFGS: 254 16:22:36 -1961.589385 0.302456 BFGS: 255 16:22:38 -1961.597646 0.301279 BFGS: 256 16:22:39 -1961.605861 0.300077 BFGS: 257 16:22:40 -1961.614030 0.298847 BFGS: 258 16:22:42 -1961.622153 0.297592 BFGS: 259 16:22:43 -1961.630229 0.296309 BFGS: 260 16:22:44 -1961.638257 0.294999 BFGS: 261 16:22:45 -1961.646238 0.293661 BFGS: 262 16:22:46 -1961.654171 0.292295 BFGS: 263 16:22:47 -1961.662055 0.290901 BFGS: 264 16:22:49 -1961.669890 0.289478 BFGS: 265 16:22:50 -1961.677675 0.288025 BFGS: 266 16:22:51 -1961.685410 0.286543 BFGS: 267 16:22:53 -1961.693094 0.285031 BFGS: 268 16:22:55 -1961.700727 0.283489 BFGS: 269 16:22:56 -1961.708309 0.281915 BFGS: 270 16:22:58 -1961.715838 0.280311 BFGS: 271 16:23:00 -1961.723315 0.278674 BFGS: 272 16:23:01 -1961.730739 0.277006 BFGS: 273 16:23:02 -1961.738109 0.275304 BFGS: 274 16:23:04 -1961.745425 0.273570 BFGS: 275 16:23:05 -1961.752686 0.271802 BFGS: 276 16:23:07 -1961.759892 0.270000 BFGS: 277 16:23:08 -1961.767042 0.268163 BFGS: 278 16:23:10 -1961.774136 0.266290 BFGS: 279 16:23:12 -1961.781173 0.264382 BFGS: 280 16:23:14 -1961.788152 0.262438 BFGS: 281 16:23:15 -1961.795073 0.260457 BFGS: 282 16:23:16 -1961.801935 0.258438 BFGS: 283 16:23:17 -1961.808738 0.256381 BFGS: 284 16:23:18 -1961.815482 0.254286 BFGS: 285 16:23:19 -1961.822165 0.252150 BFGS: 286 16:23:21 -1961.828786 0.249975 BFGS: 287 16:23:22 -1961.835346 0.247759 BFGS: 288 16:23:23 -1961.841844 0.245501 BFGS: 289 16:23:24 -1961.848278 0.243202 BFGS: 290 16:23:25 -1961.854649 0.240859 BFGS: 291 16:23:26 -1961.860955 0.238472 BFGS: 292 16:23:27 -1961.867196 0.236040 BFGS: 293 16:23:28 -1961.873371 0.233563 BFGS: 294 16:23:30 -1961.879480 0.231040 BFGS: 295 16:23:31 -1961.885521 0.228469 BFGS: 296 16:23:32 -1961.891495 0.225849 BFGS: 297 16:23:33 -1961.897399 0.223180 BFGS: 298 16:23:35 -1961.903234 0.220461 BFGS: 299 16:23:36 -1961.908998 0.217690 BFGS: 300 16:23:37 -1961.914692 0.214867 BFGS: 301 16:23:38 -1961.920313 0.211990 BFGS: 302 16:23:40 -1961.925861 0.209057 BFGS: 303 16:23:42 -1961.931335 0.206068 BFGS: 304 16:23:43 -1961.936734 0.203021 BFGS: 305 16:23:44 -1961.942058 0.199914 BFGS: 306 16:23:45 -1961.947305 0.196747 BFGS: 307 16:23:46 -1961.952474 0.193517 BFGS: 308 16:23:47 -1961.957565 0.190222 BFGS: 309 16:23:49 -1961.962576 0.186861 BFGS: 310 16:23:50 -1961.967506 0.183433 BFGS: 311 16:23:51 -1961.972353 0.179933 BFGS: 312 16:23:52 -1961.977118 0.176362 BFGS: 313 16:23:54 -1961.981798 0.173018 BFGS: 314 16:23:55 -1961.986393 0.169733 BFGS: 315 16:23:56 -1961.990900 0.166376 BFGS: 316 16:23:57 -1961.995319 0.162946 BFGS: 317 16:23:58 -1961.999649 0.159438 BFGS: 318 16:24:00 -1962.003887 0.155850 BFGS: 319 16:24:01 -1962.008032 0.152177 BFGS: 320 16:24:03 -1962.012083 0.148416 BFGS: 321 16:24:04 -1962.016038 0.144562 BFGS: 322 16:24:06 -1962.019895 0.140610 BFGS: 323 16:24:08 -1962.023652 0.136554 BFGS: 324 16:24:10 -1962.027308 0.132387 BFGS: 325 16:24:12 -1962.030859 0.128104 BFGS: 326 16:24:14 -1962.034305 0.123694 BFGS: 327 16:24:15 -1962.037642 0.119150 BFGS: 328 16:24:17 -1962.040869 0.114460 BFGS: 329 16:24:19 -1962.043982 0.109612 BFGS: 330 16:24:21 -1962.046979 0.104589 BFGS: 331 16:24:23 -1962.049857 0.099374 BFGS: 332 16:24:24 -1962.052612 0.093944 BFGS: 333 16:24:25 -1962.055242 0.088271 BFGS: 334 16:24:26 -1962.057742 0.082318 BFGS: 335 16:24:28 -1962.060110 0.076037 BFGS: 336 16:24:29 -1962.062341 0.069361 BFGS: 337 16:24:30 -1962.064433 0.062193 BFGS: 338 16:24:32 -1962.066384 0.054382 BFGS: 339 16:24:33 -1962.068196 0.045662 BFGS: 340 16:24:35 -1962.069885 0.035496 BFGS: 341 16:24:37 -1962.071514 0.022473 BFGS: 342 16:24:38 -1962.072667 0.014873 BFGS: 343 16:24:39 -1962.074546 0.020087 BFGS: 344 16:24:40 -1962.075629 0.020236 BFGS: 345 16:24:41 -1962.076537 0.018383 BFGS: 346 16:24:43 -1962.077311 0.015668 BFGS: 347 16:24:44 -1962.077953 0.012555 BFGS: 348 16:24:45 -1962.078457 0.009287 BFGS: 349 16:24:47 -1962.078822 0.006002 BFGS: 350 16:24:48 -1962.079046 0.002810 BFGS: 351 16:24:49 -1962.079130 0.000251 BFGS: 352 16:24:50 -1962.079131 0.000130 BFGS: 353 16:24:52 -1962.079131 0.000109 BFGS: 354 16:24:53 -1962.079131 0.000043 BFGS: 355 16:24:54 -1962.079131 0.000021 BFGS: 356 16:24:55 -1962.079131 0.000008 BFGS: 357 16:24:56 -1962.079131 0.000005 BFGS: 358 16:24:57 -1962.079131 0.000001 BFGS: 359 16:24:58 -1962.079131 0.000000 BFGS: 360 16:24:59 -1962.079131 0.000000 BFGS: 361 16:25:00 -1962.079131 0.000000 BFGS: 362 16:25:01 -1962.079131 0.000000 BFGS: 363 16:25:03 -1962.079131 0.000000 Minimization converged after 363 steps. Maximum force component: 3.878943600083255e-09 eV/Angstrom Maximum stress component: 7.693658370909308e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.19270341e-02 7.46281393e-01] [0.00000000e+00 9.48072966e-01 7.46281393e-01] [3.56947188e-35 5.19270341e-02 2.53718607e-01] [0.00000000e+00 9.48072966e-01 2.53718607e-01] [7.46281393e-01 1.00000000e+00 5.19270341e-02] [7.46281393e-01 1.00000000e+00 9.48072966e-01] [2.53718607e-01 1.00000000e+00 5.19270341e-02] [2.53718607e-01 1.00000000e+00 9.48072966e-01] [5.19270341e-02 7.46281393e-01 7.53374712e-35] [9.48072966e-01 7.46281393e-01 4.04582807e-36] [5.19270341e-02 2.53718607e-01 0.00000000e+00] [9.48072966e-01 2.53718607e-01 0.00000000e+00] [1.49273051e-34 5.51927034e-01 2.46281393e-01] [1.19824660e-34 4.48072966e-01 2.46281393e-01] [0.00000000e+00 5.51927034e-01 7.53718607e-01] [2.18861990e-35 4.48072966e-01 7.53718607e-01] [7.46281393e-01 5.00000000e-01 5.51927034e-01] [7.46281393e-01 5.00000000e-01 4.48072966e-01] [2.53718607e-01 5.00000000e-01 5.51927034e-01] [2.53718607e-01 5.00000000e-01 4.48072966e-01] [5.19270341e-02 2.46281393e-01 5.00000000e-01] [9.48072966e-01 2.46281393e-01 5.00000000e-01] [5.19270341e-02 7.53718607e-01 5.00000000e-01] [9.48072966e-01 7.53718607e-01 5.00000000e-01] [5.00000000e-01 5.19270341e-02 2.46281393e-01] [5.00000000e-01 9.48072966e-01 2.46281393e-01] [5.00000000e-01 5.19270341e-02 7.53718607e-01] [5.00000000e-01 9.48072966e-01 7.53718607e-01] [2.46281393e-01 1.00000000e+00 5.51927034e-01] [2.46281393e-01 1.00000000e+00 4.48072966e-01] [7.53718607e-01 1.00000000e+00 5.51927034e-01] [7.53718607e-01 1.00000000e+00 4.48072966e-01] [5.51927034e-01 7.46281393e-01 5.00000000e-01] [4.48072966e-01 7.46281393e-01 5.00000000e-01] 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[6.68283939e-01 5.22529661e-02 6.88419327e-01] [3.31716061e-01 5.22529661e-02 3.11580673e-01] [3.11580673e-01 1.68283939e-01 4.47747034e-01] [6.88419327e-01 8.31716061e-01 4.47747034e-01] [6.88419327e-01 1.68283939e-01 5.52252966e-01] [3.11580673e-01 8.31716061e-01 5.52252966e-01] [9.47747034e-01 8.11580673e-01 1.68283939e-01] [9.47747034e-01 1.88419327e-01 8.31716061e-01] [5.22529661e-02 1.88419327e-01 1.68283939e-01] [5.22529661e-02 8.11580673e-01 8.31716061e-01] [6.68283939e-01 4.47747034e-01 8.11580673e-01] [3.31716061e-01 4.47747034e-01 1.88419327e-01] [6.68283939e-01 5.52252966e-01 1.88419327e-01] [3.31716061e-01 5.52252966e-01 8.11580673e-01] [8.11580673e-01 6.68283939e-01 4.47747034e-01] [1.88419327e-01 3.31716061e-01 4.47747034e-01] [1.88419327e-01 6.68283939e-01 5.52252966e-01] [8.11580673e-01 3.31716061e-01 5.52252966e-01] [4.47747034e-01 3.11580673e-01 1.68283939e-01] [4.47747034e-01 6.88419327e-01 8.31716061e-01] [5.52252966e-01 6.88419327e-01 1.68283939e-01] [5.52252966e-01 3.11580673e-01 8.31716061e-01] [1.68283939e-01 9.47747034e-01 8.11580673e-01] [8.31716061e-01 9.47747034e-01 1.88419327e-01] [1.68283939e-01 5.22529661e-02 1.88419327e-01] [8.31716061e-01 5.22529661e-02 8.11580673e-01] [8.11580673e-01 1.68283939e-01 9.47747034e-01] [1.88419327e-01 8.31716061e-01 9.47747034e-01] [1.88419327e-01 1.68283939e-01 5.22529661e-02] [8.11580673e-01 8.31716061e-01 5.22529661e-02] [4.47747034e-01 8.11580673e-01 6.68283939e-01] [4.47747034e-01 1.88419327e-01 3.31716061e-01] [5.52252966e-01 1.88419327e-01 6.68283939e-01] [5.52252966e-01 8.11580673e-01 3.31716061e-01] [1.68283939e-01 4.47747034e-01 3.11580673e-01] [8.31716061e-01 4.47747034e-01 6.88419327e-01] [1.68283939e-01 5.52252966e-01 6.88419327e-01] [8.31716061e-01 5.52252966e-01 3.11580673e-01]] cellpar = Cell([[13.937920719180212, 3.781220464663726e-36, 0.0], [3.5751855729864865e-36, 13.937920719180212, 0.0], [0.0, 0.0, 13.937920719180212]]) forces = [[ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 -5.72660456e-32] [ 1.09335616e-09 1.00268199e-09 9.16256730e-31] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 0.00000000e+00] [ 1.09335616e-09 1.00268199e-09 0.00000000e+00] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 2.80454399e-46 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 0.00000000e+00] [-1.09335616e-09 -1.00268199e-09 0.00000000e+00] [ 1.09335616e-09 1.00268199e-09 0.00000000e+00] [-1.09335616e-09 1.00268199e-09 0.00000000e+00] [ 2.80454399e-46 1.09335616e-09 -1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 -1.00268199e-09] [ 9.16256730e-31 1.09335616e-09 1.00268199e-09] [-2.80454399e-46 -1.09335616e-09 1.00268199e-09] [-1.00268199e-09 -2.72017737e-46 1.09335616e-09] [-1.00268199e-09 -2.72017737e-46 -1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 1.09335616e-09] [ 1.00268199e-09 2.72017737e-46 -1.09335616e-09] [ 1.09335616e-09 -1.00268199e-09 -9.16256730e-31] [-1.09335616e-09 -1.00268199e-09 9.16256730e-31] [ 1.09335616e-09 1.00268199e-09 -9.16256730e-31] [-1.09335616e-09 1.00268199e-09 1.14532091e-30] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [ 1.72208325e-09 1.99670293e-09 2.35174430e-09] [-1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 1.99670293e-09 2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [-1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.72208325e-09 -1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 1.99670293e-09 -2.35174430e-09] [ 1.72208325e-09 -1.99670293e-09 2.35174430e-09] [-1.72208325e-09 1.99670293e-09 2.35174430e-09] [-2.35174430e-09 -1.72208325e-09 -1.99670293e-09] [-2.35174430e-09 1.72208325e-09 1.99670293e-09] [ 2.35174430e-09 1.72208325e-09 -1.99670293e-09] [ 2.35174430e-09 -1.72208325e-09 1.99670293e-09] [-1.99670293e-09 -2.35174430e-09 -1.72208325e-09] [ 1.99670293e-09 -2.35174430e-09 1.72208325e-09] [-1.99670293e-09 2.35174430e-09 1.72208325e-09] [ 1.99670293e-09 2.35174430e-09 -1.72208325e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 1.18915388e-09 7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [ 7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 1.18915388e-09] [-7.73082825e-10 3.87894360e-09 -1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09] [ 1.18915388e-09 -7.73082825e-10 3.87894360e-09] [-1.18915388e-09 7.73082825e-10 3.87894360e-09] [-1.18915388e-09 -7.73082825e-10 -3.87894360e-09] [ 1.18915388e-09 7.73082825e-10 -3.87894360e-09] [ 3.87894360e-09 1.18915388e-09 -7.73082825e-10] [ 3.87894360e-09 -1.18915388e-09 7.73082825e-10] [-3.87894360e-09 -1.18915388e-09 -7.73082825e-10] [-3.87894360e-09 1.18915388e-09 7.73082825e-10] [-7.73082825e-10 3.87894360e-09 1.18915388e-09] [ 7.73082825e-10 3.87894360e-09 -1.18915388e-09] [-7.73082825e-10 -3.87894360e-09 -1.18915388e-09] [ 7.73082825e-10 -3.87894360e-09 1.18915388e-09]] stress = [7.69365837e-11 7.69365837e-11 7.69365837e-11 0.00000000e+00 0.00000000e+00 5.41431090e-33] energy per atom = -8.067093675781742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0