element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 12:08:24 -1417.248590 9.489812 BFGS: 1 12:08:25 -1446.930888 11.548861 BFGS: 2 12:08:26 -1458.317559 6.858488 BFGS: 3 12:08:27 -1462.110790 5.925706 BFGS: 4 12:08:29 -1465.227909 6.695793 BFGS: 5 12:08:30 -1471.896222 4.957599 BFGS: 6 12:08:32 -1454.633212 10.213712 BFGS: 7 12:08:33 -1469.612942 4.337409 BFGS: 8 12:08:34 -1454.744098 13.479999 BFGS: 9 12:08:36 -1472.173973 5.305305 BFGS: 10 12:08:37 -1463.845690 11.207398 BFGS: 11 12:08:39 -1470.703583 7.706697 BFGS: 12 12:08:40 -1464.175656 7.604160 BFGS: 13 12:08:41 -1474.413874 2.271768 BFGS: 14 12:08:43 -1473.903879 3.620930 BFGS: 15 12:08:44 -1474.844042 2.559325 BFGS: 16 12:08:46 -1474.116358 4.048970 BFGS: 17 12:08:47 -1475.134970 0.680548 BFGS: 18 12:08:48 -1475.182067 0.909486 BFGS: 19 12:08:50 -1475.262691 0.908995 BFGS: 20 12:08:51 -1475.120192 3.188938 BFGS: 21 12:08:53 -1475.396477 0.744228 BFGS: 22 12:08:54 -1475.423802 0.606594 BFGS: 23 12:08:56 -1475.468197 0.328330 BFGS: 24 12:08:57 -1475.486779 0.223612 BFGS: 25 12:08:59 -1475.500201 0.259262 BFGS: 26 12:09:01 -1475.519882 0.342359 BFGS: 27 12:09:03 -1475.533928 0.278427 BFGS: 28 12:09:04 -1475.542401 0.274879 BFGS: 29 12:09:06 -1475.554434 0.246197 BFGS: 30 12:09:09 -1475.574400 0.221908 BFGS: 31 12:09:11 -1475.593713 0.215667 BFGS: 32 12:09:13 -1475.614046 0.215501 BFGS: 33 12:09:16 -1475.635330 0.216982 BFGS: 34 12:09:18 -1475.657338 0.216427 BFGS: 35 12:09:20 -1475.679876 0.215451 BFGS: 36 12:09:22 -1475.702746 0.212667 BFGS: 37 12:09:24 -1475.725797 0.209308 BFGS: 38 12:09:27 -1475.748874 0.204751 BFGS: 39 12:09:29 -1475.771848 0.199683 BFGS: 40 12:09:31 -1475.794591 0.193818 BFGS: 41 12:09:33 -1475.816997 0.187537 BFGS: 42 12:09:35 -1475.838962 0.180716 BFGS: 43 12:09:37 -1475.860401 0.176605 BFGS: 44 12:09:40 -1475.881235 0.171815 BFGS: 45 12:09:41 -1475.901397 0.166381 BFGS: 46 12:09:43 -1475.920831 0.160360 BFGS: 47 12:09:45 -1475.939487 0.153875 BFGS: 48 12:09:47 -1475.957167 0.147171 BFGS: 49 12:09:49 -1475.973849 0.138453 BFGS: 50 12:09:51 -1475.989750 0.130852 BFGS: 51 12:09:52 -1476.004691 0.122450 BFGS: 52 12:09:53 -1476.018463 0.114648 BFGS: 53 12:09:55 -1476.031738 0.106257 BFGS: 54 12:09:56 -1476.043757 0.096831 BFGS: 55 12:09:57 -1476.054653 0.096971 BFGS: 56 12:09:59 -1476.064469 0.097554 BFGS: 57 12:10:00 -1476.073235 0.097896 BFGS: 58 12:10:02 -1476.080961 0.098334 BFGS: 59 12:10:03 -1476.087655 0.098710 BFGS: 60 12:10:04 -1476.093320 0.099136 BFGS: 61 12:10:05 -1476.097959 0.099501 BFGS: 62 12:10:07 -1476.101578 0.099889 BFGS: 63 12:10:08 -1476.104190 0.100160 BFGS: 64 12:10:09 -1476.105823 0.100393 BFGS: 65 12:10:11 -1476.106567 0.100202 BFGS: 66 12:10:12 -1476.106835 0.099901 BFGS: 67 12:10:13 -1476.108933 0.099136 BFGS: 68 12:10:15 -1476.111508 0.100826 BFGS: 69 12:10:16 -1476.114714 0.101903 BFGS: 70 12:10:17 -1476.118338 0.105382 BFGS: 71 12:10:18 -1476.121991 0.107650 BFGS: 72 12:10:19 -1476.125590 0.111825 BFGS: 73 12:10:21 -1476.129222 0.114245 BFGS: 74 12:10:22 -1476.132983 0.116727 BFGS: 75 12:10:24 -1476.136873 0.118343 BFGS: 76 12:10:25 -1476.140886 0.119735 BFGS: 77 12:10:27 -1476.145004 0.120776 BFGS: 78 12:10:28 -1476.149212 0.121652 BFGS: 79 12:10:30 -1476.153497 0.122356 BFGS: 80 12:10:31 -1476.157848 0.122952 BFGS: 81 12:10:33 -1476.162257 0.123448 BFGS: 82 12:10:34 -1476.166715 0.123869 BFGS: 83 12:10:36 -1476.171218 0.124225 BFGS: 84 12:10:37 -1476.175759 0.124528 BFGS: 85 12:10:38 -1476.180335 0.124784 BFGS: 86 12:10:39 -1476.184942 0.124999 BFGS: 87 12:10:41 -1476.189576 0.125178 BFGS: 88 12:10:42 -1476.194236 0.125326 BFGS: 89 12:10:44 -1476.198918 0.125444 BFGS: 90 12:10:45 -1476.203622 0.125536 BFGS: 91 12:10:46 -1476.208344 0.125604 BFGS: 92 12:10:48 -1476.213083 0.125650 BFGS: 93 12:10:50 -1476.217838 0.125675 BFGS: 94 12:10:51 -1476.222608 0.125680 BFGS: 95 12:10:53 -1476.227391 0.125666 BFGS: 96 12:10:54 -1476.232187 0.125634 BFGS: 97 12:10:55 -1476.236994 0.125585 BFGS: 98 12:10:57 -1476.241812 0.125520 BFGS: 99 12:10:58 -1476.246640 0.125439 BFGS: 100 12:10:59 -1476.251476 0.125343 BFGS: 101 12:11:01 -1476.256322 0.125232 BFGS: 102 12:11:02 -1476.261175 0.125106 BFGS: 103 12:11:04 -1476.266036 0.124966 BFGS: 104 12:11:05 -1476.270903 0.124813 BFGS: 105 12:11:06 -1476.275777 0.124646 BFGS: 106 12:11:08 -1476.280657 0.124466 BFGS: 107 12:11:09 -1476.285543 0.124273 BFGS: 108 12:11:10 -1476.290433 0.124068 BFGS: 109 12:11:12 -1476.295329 0.123851 BFGS: 110 12:11:13 -1476.300229 0.123622 BFGS: 111 12:11:15 -1476.305134 0.123382 BFGS: 112 12:11:16 -1476.310043 0.123131 BFGS: 113 12:11:17 -1476.314955 0.122870 BFGS: 114 12:11:19 -1476.319871 0.122598 BFGS: 115 12:11:20 -1476.324790 0.122317 BFGS: 116 12:11:22 -1476.329713 0.122026 BFGS: 117 12:11:23 -1476.334639 0.121726 BFGS: 118 12:11:25 -1476.339567 0.121417 BFGS: 119 12:11:26 -1476.344498 0.121099 BFGS: 120 12:11:27 -1476.349432 0.120774 BFGS: 121 12:11:29 -1476.354368 0.120440 BFGS: 122 12:11:30 -1476.359306 0.120099 BFGS: 123 12:11:32 -1476.364246 0.119750 BFGS: 124 12:11:34 -1476.369188 0.119394 BFGS: 125 12:11:35 -1476.374133 0.119030 BFGS: 126 12:11:37 -1476.379078 0.118660 BFGS: 127 12:11:38 -1476.384026 0.118284 BFGS: 128 12:11:39 -1476.388975 0.117900 BFGS: 129 12:11:41 -1476.393926 0.117511 BFGS: 130 12:11:43 -1476.398877 0.117115 BFGS: 131 12:11:44 -1476.403830 0.116713 BFGS: 132 12:11:46 -1476.408784 0.116305 BFGS: 133 12:11:47 -1476.413740 0.115891 BFGS: 134 12:11:49 -1476.418696 0.115472 BFGS: 135 12:11:51 -1476.423652 0.115047 BFGS: 136 12:11:52 -1476.428610 0.114617 BFGS: 137 12:11:54 -1476.433568 0.114181 BFGS: 138 12:11:56 -1476.438527 0.113739 BFGS: 139 12:11:57 -1476.443487 0.113293 BFGS: 140 12:11:59 -1476.448446 0.112841 BFGS: 141 12:12:01 -1476.453406 0.112384 BFGS: 142 12:12:03 -1476.458367 0.111922 BFGS: 143 12:12:04 -1476.463327 0.111455 BFGS: 144 12:12:06 -1476.468288 0.110983 BFGS: 145 12:12:07 -1476.473248 0.110506 BFGS: 146 12:12:09 -1476.478209 0.110025 BFGS: 147 12:12:10 -1476.483169 0.109538 BFGS: 148 12:12:12 -1476.488129 0.109047 BFGS: 149 12:12:13 -1476.493088 0.108550 BFGS: 150 12:12:15 -1476.498047 0.108050 BFGS: 151 12:12:17 -1476.503006 0.107544 BFGS: 152 12:12:19 -1476.507964 0.107034 BFGS: 153 12:12:20 -1476.512921 0.106519 BFGS: 154 12:12:21 -1476.517878 0.106000 BFGS: 155 12:12:23 -1476.522834 0.105476 BFGS: 156 12:12:24 -1476.527789 0.104947 BFGS: 157 12:12:26 -1476.532742 0.104414 BFGS: 158 12:12:28 -1476.537695 0.103877 BFGS: 159 12:12:29 -1476.542647 0.103335 BFGS: 160 12:12:31 -1476.547597 0.102789 BFGS: 161 12:12:33 -1476.552546 0.102238 BFGS: 162 12:12:34 -1476.557494 0.101682 BFGS: 163 12:12:36 -1476.562440 0.101123 BFGS: 164 12:12:38 -1476.567385 0.100558 BFGS: 165 12:12:39 -1476.572328 0.100610 BFGS: 166 12:12:41 -1476.577269 0.101247 BFGS: 167 12:12:43 -1476.582209 0.101885 BFGS: 168 12:12:44 -1476.587147 0.102523 BFGS: 169 12:12:46 -1476.592082 0.103163 BFGS: 170 12:12:47 -1476.597016 0.103804 BFGS: 171 12:12:49 -1476.601948 0.104446 BFGS: 172 12:12:51 -1476.606877 0.105088 BFGS: 173 12:12:52 -1476.611804 0.105732 BFGS: 174 12:12:54 -1476.616729 0.106376 BFGS: 175 12:12:55 -1476.621651 0.107021 BFGS: 176 12:12:57 -1476.626571 0.107667 BFGS: 177 12:12:59 -1476.631488 0.108313 BFGS: 178 12:13:00 -1476.636402 0.108961 BFGS: 179 12:13:02 -1476.641314 0.109609 BFGS: 180 12:13:03 -1476.646223 0.110258 BFGS: 181 12:13:04 -1476.651129 0.110908 BFGS: 182 12:13:06 -1476.656031 0.111558 BFGS: 183 12:13:08 -1476.660931 0.112209 BFGS: 184 12:13:09 -1476.665828 0.112861 BFGS: 185 12:13:11 -1476.670721 0.113513 BFGS: 186 12:13:12 -1476.675611 0.114166 BFGS: 187 12:13:14 -1476.680497 0.114819 BFGS: 188 12:13:16 -1476.685380 0.115473 BFGS: 189 12:13:18 -1476.690260 0.116128 BFGS: 190 12:13:19 -1476.695135 0.116783 BFGS: 191 12:13:21 -1476.700007 0.117438 BFGS: 192 12:13:23 -1476.704875 0.118094 BFGS: 193 12:13:25 -1476.709740 0.118751 BFGS: 194 12:13:26 -1476.714600 0.119408 BFGS: 195 12:13:28 -1476.719456 0.120065 BFGS: 196 12:13:29 -1476.724307 0.120722 BFGS: 197 12:13:31 -1476.729155 0.121380 BFGS: 198 12:13:32 -1476.733998 0.122039 BFGS: 199 12:13:34 -1476.738837 0.122771 BFGS: 200 12:13:36 -1476.743671 0.123509 BFGS: 201 12:13:37 -1476.748500 0.124246 BFGS: 202 12:13:39 -1476.753325 0.124983 BFGS: 203 12:13:41 -1476.758145 0.125719 BFGS: 204 12:13:42 -1476.762960 0.126456 BFGS: 205 12:13:44 -1476.767770 0.127191 BFGS: 206 12:13:46 -1476.772575 0.127927 BFGS: 207 12:13:48 -1476.777375 0.128662 BFGS: 208 12:13:49 -1476.782170 0.129396 BFGS: 209 12:13:51 -1476.786959 0.130131 BFGS: 210 12:13:52 -1476.791743 0.130864 BFGS: 211 12:13:54 -1476.796522 0.131597 BFGS: 212 12:13:55 -1476.801295 0.132330 BFGS: 213 12:13:57 -1476.806062 0.133062 BFGS: 214 12:13:59 -1476.810824 0.133794 BFGS: 215 12:14:00 -1476.815579 0.134524 BFGS: 216 12:14:01 -1476.820329 0.135255 BFGS: 217 12:14:02 -1476.825073 0.135984 BFGS: 218 12:14:04 -1476.829810 0.136713 BFGS: 219 12:14:05 -1476.834542 0.137441 BFGS: 220 12:14:06 -1476.839267 0.138169 BFGS: 221 12:14:08 -1476.843985 0.138895 BFGS: 222 12:14:09 -1476.848698 0.139621 BFGS: 223 12:14:11 -1476.853403 0.140346 BFGS: 224 12:14:12 -1476.858102 0.141070 BFGS: 225 12:14:13 -1476.862795 0.141793 BFGS: 226 12:14:15 -1476.867480 0.142516 BFGS: 227 12:14:16 -1476.872159 0.143237 BFGS: 228 12:14:17 -1476.876831 0.143957 BFGS: 229 12:14:19 -1476.881495 0.144676 BFGS: 230 12:14:20 -1476.886153 0.145394 BFGS: 231 12:14:22 -1476.890803 0.146111 BFGS: 232 12:14:23 -1476.895446 0.146827 BFGS: 233 12:14:25 -1476.900081 0.147542 BFGS: 234 12:14:26 -1476.904709 0.148255 BFGS: 235 12:14:27 -1476.909329 0.148967 BFGS: 236 12:14:29 -1476.913941 0.149678 BFGS: 237 12:14:30 -1476.918546 0.150388 BFGS: 238 12:14:32 -1476.923143 0.151096 BFGS: 239 12:14:33 -1476.927732 0.151802 BFGS: 240 12:14:34 -1476.932313 0.152507 BFGS: 241 12:14:36 -1476.936885 0.153211 BFGS: 242 12:14:37 -1476.941450 0.153913 BFGS: 243 12:14:38 -1476.946006 0.154613 BFGS: 244 12:14:40 -1476.950554 0.155312 BFGS: 245 12:14:41 -1476.955093 0.156009 BFGS: 246 12:14:43 -1476.959623 0.156704 BFGS: 247 12:14:44 -1476.964145 0.157397 BFGS: 248 12:14:45 -1476.968658 0.158089 BFGS: 249 12:14:47 -1476.973163 0.158778 BFGS: 250 12:14:48 -1476.977658 0.159466 BFGS: 251 12:14:49 -1476.982145 0.160151 BFGS: 252 12:14:51 -1476.986622 0.160835 BFGS: 253 12:14:52 -1476.991090 0.161516 BFGS: 254 12:14:54 -1476.995548 0.162195 BFGS: 255 12:14:55 -1476.999998 0.162872 BFGS: 256 12:14:56 -1477.004438 0.163546 BFGS: 257 12:14:58 -1477.008868 0.164219 BFGS: 258 12:15:00 -1477.013289 0.164888 BFGS: 259 12:15:01 -1477.017700 0.165555 BFGS: 260 12:15:03 -1477.022101 0.166220 BFGS: 261 12:15:04 -1477.026492 0.166882 BFGS: 262 12:15:06 -1477.030874 0.167541 BFGS: 263 12:15:07 -1477.035245 0.168198 BFGS: 264 12:15:09 -1477.039606 0.168852 BFGS: 265 12:15:10 -1477.043957 0.169503 BFGS: 266 12:15:11 -1477.048297 0.170150 BFGS: 267 12:15:13 -1477.052627 0.170795 BFGS: 268 12:15:14 -1477.056947 0.171437 BFGS: 269 12:15:15 -1477.061256 0.172076 BFGS: 270 12:15:17 -1477.065554 0.172711 BFGS: 271 12:15:18 -1477.069842 0.173343 BFGS: 272 12:15:20 -1477.074119 0.173972 BFGS: 273 12:15:21 -1477.078385 0.174597 BFGS: 274 12:15:23 -1477.082640 0.175219 BFGS: 275 12:15:24 -1477.086884 0.175837 BFGS: 276 12:15:25 -1477.091116 0.176451 BFGS: 277 12:15:27 -1477.095338 0.177062 BFGS: 278 12:15:28 -1477.099548 0.177668 BFGS: 279 12:15:30 -1477.103747 0.178271 BFGS: 280 12:15:31 -1477.107934 0.178870 BFGS: 281 12:15:33 -1477.112110 0.179464 BFGS: 282 12:15:34 -1477.116274 0.180054 BFGS: 283 12:15:36 -1477.120427 0.180640 BFGS: 284 12:15:37 -1477.124567 0.181222 BFGS: 285 12:15:38 -1477.128696 0.181799 BFGS: 286 12:15:40 -1477.132813 0.182372 BFGS: 287 12:15:41 -1477.136918 0.182940 BFGS: 288 12:15:43 -1477.141011 0.183503 BFGS: 289 12:15:44 -1477.145091 0.184061 BFGS: 290 12:15:46 -1477.149160 0.184614 BFGS: 291 12:15:48 -1477.153216 0.185162 BFGS: 292 12:15:49 -1477.157260 0.185705 BFGS: 293 12:15:51 -1477.161291 0.186243 BFGS: 294 12:15:52 -1477.165310 0.186775 BFGS: 295 12:15:54 -1477.169316 0.187302 Minimization stalled after 295 steps. Maximum force component: 0.15989384209460225 eV/Angstrom Maximum stress component: 0.01658983281423868 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'] basis = [[1.08882126e-01 8.91117874e-01 1.43999218e-01] [1.08882126e-01 2.17764251e-01 1.43999218e-01] [7.82235749e-01 8.91117874e-01 1.43999218e-01] [8.91117874e-01 1.08882126e-01 8.56000782e-01] [2.17764251e-01 1.08882126e-01 8.56000782e-01] [8.91117874e-01 7.82235749e-01 8.56000782e-01] [7.75548792e-01 2.24451208e-01 4.77332551e-01] [7.75548792e-01 5.51097584e-01 4.77332551e-01] [4.48902416e-01 2.24451208e-01 4.77332551e-01] [5.57784541e-01 4.42215459e-01 1.89334116e-01] [8.84430918e-01 4.42215459e-01 1.89334116e-01] [5.57784541e-01 1.15569082e-01 1.89334116e-01] [4.42215459e-01 5.57784541e-01 8.10665884e-01] [4.42215459e-01 8.84430918e-01 8.10665884e-01] [1.15569082e-01 5.57784541e-01 8.10665884e-01] [2.24451208e-01 7.75548792e-01 5.22667449e-01] [5.51097584e-01 7.75548792e-01 5.22667449e-01] [2.24451208e-01 4.48902416e-01 5.22667449e-01] [1.44736983e-01 8.55263017e-01 9.14494712e-02] [1.44736983e-01 2.89473966e-01 9.14494712e-02] [7.10526034e-01 8.55263017e-01 9.14494712e-02] [8.55263017e-01 1.44736983e-01 9.08550529e-01] [2.89473966e-01 1.44736983e-01 9.08550529e-01] [8.55263017e-01 7.10526034e-01 9.08550529e-01] [8.11403649e-01 1.88596351e-01 4.24782805e-01] [8.11403649e-01 6.22807299e-01 4.24782805e-01] [3.77192701e-01 1.88596351e-01 4.24782805e-01] [5.21929684e-01 4.78070316e-01 2.41883862e-01] [9.56140632e-01 4.78070316e-01 2.41883862e-01] [5.21929684e-01 4.38593678e-02 2.41883862e-01] [4.78070316e-01 5.21929684e-01 7.58116138e-01] [4.78070316e-01 9.56140632e-01 7.58116138e-01] [4.38593678e-02 5.21929684e-01 7.58116138e-01] [1.88596351e-01 8.11403649e-01 5.75217195e-01] [6.22807299e-01 8.11403649e-01 5.75217195e-01] [1.88596351e-01 3.77192701e-01 5.75217195e-01] [6.93170895e-01 1.23472102e-01 1.55210125e-01] [8.76527898e-01 5.69698794e-01 1.55210125e-01] [4.30301206e-01 3.06829105e-01 1.55210125e-01] [1.23472102e-01 6.93170895e-01 8.44789875e-01] [5.69698794e-01 8.76527898e-01 8.44789875e-01] [3.06829105e-01 4.30301206e-01 8.44789875e-01] [3.59837562e-01 4.56805435e-01 4.88543458e-01] [5.43194565e-01 9.03032127e-01 4.88543458e-01] [9.69678729e-02 6.40162438e-01 4.88543458e-01] [7.90138768e-01 2.65042287e-02 1.78123208e-01] [2.36365460e-01 2.09861232e-01 1.78123208e-01] [9.73495771e-01 7.63634540e-01 1.78123208e-01] [2.65042287e-02 7.90138768e-01 8.21876792e-01] [2.09861232e-01 2.36365460e-01 8.21876792e-01] [7.63634540e-01 9.73495771e-01 8.21876792e-01] [4.56805435e-01 3.59837562e-01 5.11456542e-01] [9.03032127e-01 5.43194565e-01 5.11456542e-01] [6.40162438e-01 9.69678729e-02 5.11456542e-01] [3.06829105e-01 8.76527898e-01 8.44789875e-01] [1.23472102e-01 4.30301206e-01 8.44789875e-01] [5.69698794e-01 6.93170895e-01 8.44789875e-01] [8.76527898e-01 3.06829105e-01 1.55210125e-01] [4.30301206e-01 1.23472102e-01 1.55210125e-01] [6.93170895e-01 5.69698794e-01 1.55210125e-01] [9.73495771e-01 2.09861232e-01 1.78123208e-01] [7.90138768e-01 7.63634540e-01 1.78123208e-01] [2.36365460e-01 2.65042287e-02 1.78123208e-01] [5.43194565e-01 6.40162438e-01 4.88543458e-01] [9.69678729e-02 4.56805435e-01 4.88543458e-01] [3.59837562e-01 9.03032127e-01 4.88543458e-01] [6.40162438e-01 5.43194565e-01 5.11456542e-01] [4.56805435e-01 9.69678729e-02 5.11456542e-01] [9.03032127e-01 3.59837562e-01 5.11456542e-01] [2.09861232e-01 9.73495771e-01 8.21876792e-01] [7.63634540e-01 7.90138768e-01 8.21876792e-01] [2.65042287e-02 2.36365460e-01 8.21876792e-01] [6.05906324e-01 5.86528882e-02 1.01383931e-01] [9.41347112e-01 5.47253435e-01 1.01383931e-01] [4.52746565e-01 3.94093676e-01 1.01383931e-01] [5.86528882e-02 6.05906324e-01 8.98616069e-01] [5.47253435e-01 9.41347112e-01 8.98616069e-01] [3.94093676e-01 4.52746565e-01 8.98616069e-01] [2.72572990e-01 3.91986222e-01 4.34717264e-01] [6.08013778e-01 8.80586769e-01 4.34717264e-01] [1.19413231e-01 7.27427010e-01 4.34717264e-01] [7.25319555e-01 9.39239657e-01 2.31949402e-01] [2.13920102e-01 2.74680445e-01 2.31949402e-01] [6.07603430e-02 7.86079898e-01 2.31949402e-01] [9.39239657e-01 7.25319555e-01 7.68050598e-01] [2.74680445e-01 2.13920102e-01 7.68050598e-01] [7.86079898e-01 6.07603430e-02 7.68050598e-01] [3.91986222e-01 2.72572990e-01 5.65282736e-01] [8.80586769e-01 6.08013778e-01 5.65282736e-01] [7.27427010e-01 1.19413231e-01 5.65282736e-01] [3.94093676e-01 9.41347112e-01 8.98616069e-01] [5.86528882e-02 4.52746565e-01 8.98616069e-01] [5.47253435e-01 6.05906324e-01 8.98616069e-01] [9.41347112e-01 3.94093676e-01 1.01383931e-01] [4.52746565e-01 5.86528882e-02 1.01383931e-01] [6.05906324e-01 5.47253435e-01 1.01383931e-01] [6.07603430e-02 2.74680445e-01 2.31949402e-01] [7.25319555e-01 7.86079898e-01 2.31949402e-01] [2.13920102e-01 9.39239657e-01 2.31949402e-01] [6.08013778e-01 7.27427010e-01 4.34717264e-01] [1.19413231e-01 3.91986222e-01 4.34717264e-01] [2.72572990e-01 8.80586769e-01 4.34717264e-01] [7.27427010e-01 6.08013778e-01 5.65282736e-01] [3.91986222e-01 1.19413231e-01 5.65282736e-01] [8.80586769e-01 2.72572990e-01 5.65282736e-01] [2.74680445e-01 6.07603430e-02 7.68050598e-01] [7.86079898e-01 7.25319555e-01 7.68050598e-01] [9.39239657e-01 2.13920102e-01 7.68050598e-01] [6.24174227e-01 6.85040727e-01 6.97898820e-02] [3.14959273e-01 9.39133500e-01 6.97898820e-02] [6.08664998e-02 3.75825773e-01 6.97898820e-02] [6.85040727e-01 6.24174227e-01 9.30210118e-01] [9.39133500e-01 3.14959273e-01 9.30210118e-01] [3.75825773e-01 6.08664998e-02 9.30210118e-01] [2.90840894e-01 1.83740600e-02 4.03123215e-01] [9.81625940e-01 2.72466834e-01 4.03123215e-01] [7.27533166e-01 7.09159106e-01 4.03123215e-01] [3.51707393e-01 9.57507560e-01 2.63543451e-01] [6.05800167e-01 6.48292607e-01 2.63543451e-01] [4.24924398e-02 3.94199833e-01 2.63543451e-01] [9.57507560e-01 3.51707393e-01 7.36456549e-01] [6.48292607e-01 6.05800167e-01 7.36456549e-01] [3.94199833e-01 4.24924398e-02 7.36456549e-01] [1.83740600e-02 2.90840894e-01 5.96876785e-01] [2.72466834e-01 9.81625940e-01 5.96876785e-01] [7.09159106e-01 7.27533166e-01 5.96876785e-01] [3.75825773e-01 3.14959273e-01 9.30210118e-01] [6.85040727e-01 6.08664998e-02 9.30210118e-01] [9.39133500e-01 6.24174227e-01 9.30210118e-01] [3.14959273e-01 3.75825773e-01 6.97898820e-02] [6.08664998e-02 6.85040727e-01 6.97898820e-02] [6.24174227e-01 9.39133500e-01 6.97898820e-02] [4.24924398e-02 6.48292607e-01 2.63543451e-01] [3.51707393e-01 3.94199833e-01 2.63543451e-01] [6.05800167e-01 9.57507560e-01 2.63543451e-01] [9.81625940e-01 7.09159106e-01 4.03123215e-01] [7.27533166e-01 1.83740600e-02 4.03123215e-01] [2.90840894e-01 2.72466834e-01 4.03123215e-01] [7.09159106e-01 9.81625940e-01 5.96876785e-01] [1.83740600e-02 7.27533166e-01 5.96876785e-01] [2.72466834e-01 2.90840894e-01 5.96876785e-01] [6.48292607e-01 4.24924398e-02 7.36456549e-01] [3.94199833e-01 3.51707393e-01 7.36456549e-01] [9.57507560e-01 6.05800167e-01 7.36456549e-01] [4.89274832e-01 8.22902354e-01 3.47454031e-02] [1.77097646e-01 6.66372478e-01 3.47454031e-02] [3.33627522e-01 5.10725168e-01 3.47454031e-02] [8.22902354e-01 4.89274832e-01 9.65254597e-01] [6.66372478e-01 1.77097646e-01 9.65254597e-01] [5.10725168e-01 3.33627522e-01 9.65254597e-01] [1.55941499e-01 1.56235687e-01 3.68078736e-01] [8.43764313e-01 9.99705812e-01 3.68078736e-01] [2.94188446e-04 8.44058501e-01 3.68078736e-01] [4.89569020e-01 8.22608165e-01 2.98587930e-01] [3.33039145e-01 5.10430980e-01 2.98587930e-01] [1.77391835e-01 6.66960855e-01 2.98587930e-01] [8.22608165e-01 4.89569020e-01 7.01412070e-01] [5.10430980e-01 3.33039145e-01 7.01412070e-01] [6.66960855e-01 1.77391835e-01 7.01412070e-01] [1.56235687e-01 1.55941499e-01 6.31921264e-01] [9.99705812e-01 8.43764313e-01 6.31921264e-01] [8.44058501e-01 2.94188446e-04 6.31921264e-01] [5.10725168e-01 1.77097646e-01 9.65254597e-01] [8.22902354e-01 3.33627522e-01 9.65254597e-01] [6.66372478e-01 4.89274832e-01 9.65254597e-01] [1.77097646e-01 5.10725168e-01 3.47454031e-02] [3.33627522e-01 8.22902354e-01 3.47454031e-02] [4.89274832e-01 6.66372478e-01 3.47454031e-02] [1.77391835e-01 5.10430980e-01 2.98587930e-01] [4.89569020e-01 6.66960855e-01 2.98587930e-01] [3.33039145e-01 8.22608165e-01 2.98587930e-01] [8.43764313e-01 8.44058501e-01 3.68078736e-01] [2.94188446e-04 1.56235687e-01 3.68078736e-01] [1.55941499e-01 9.99705812e-01 3.68078736e-01] [8.44058501e-01 8.43764313e-01 6.31921264e-01] [1.56235687e-01 2.94188446e-04 6.31921264e-01] [9.99705812e-01 1.55941499e-01 6.31921264e-01] [5.10430980e-01 1.77391835e-01 7.01412070e-01] [6.66960855e-01 4.89569020e-01 7.01412070e-01] [8.22608165e-01 3.33039145e-01 7.01412070e-01]] cellpar = Cell([[9.295435908191003, -1.1406940381598483e-17, -8.677173288576377e-34], [-4.647717954095501, 8.05008363574342, -1.737436385890176e-33], [-2.4195548545028217e-33, -6.854275753815987e-33, 24.51479669453166]]) forces = [[-1.07017632e-01 6.17866585e-02 3.10987450e-02] [-5.15006424e-18 -1.23573317e-01 3.10987450e-02] [ 1.07017632e-01 6.17866585e-02 3.10987450e-02] [ 1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [-1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [-1.90374521e-17 1.23573317e-01 -3.10987450e-02] [-1.07017632e-01 6.17866585e-02 3.10987450e-02] [ 2.91244120e-18 -1.23573317e-01 3.10987450e-02] [ 1.07017632e-01 6.17866585e-02 3.10987450e-02] [ 1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [-1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [ 2.12750751e-17 1.23573317e-01 -3.10987450e-02] [-1.07017632e-01 6.17866585e-02 3.10987450e-02] [ 3.06680168e-17 -1.23573317e-01 3.10987450e-02] [ 1.07017632e-01 6.17866585e-02 3.10987450e-02] [ 1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [-1.07017632e-01 -6.17866585e-02 -3.10987450e-02] [ 5.15006424e-18 1.23573317e-01 -3.10987450e-02] [ 6.40226631e-02 -3.69635018e-02 5.06546035e-02] [ 6.19484549e-18 7.39270035e-02 5.06546035e-02] [-6.40226631e-02 -3.69635018e-02 5.06546035e-02] [-6.40226631e-02 3.69635018e-02 -5.06546035e-02] [ 6.40226631e-02 3.69635018e-02 -5.06546035e-02] [ 1.57454478e-17 -7.39270035e-02 -5.06546035e-02] [ 6.40226631e-02 -3.69635018e-02 5.06546035e-02] [-8.80655386e-18 7.39270035e-02 5.06546035e-02] [-6.40226631e-02 -3.69635018e-02 5.06546035e-02] [-6.40226631e-02 3.69635018e-02 -5.06546035e-02] [ 6.40226631e-02 3.69635018e-02 -5.06546035e-02] [ 1.86765996e-18 -7.39270035e-02 -5.06546035e-02] [ 6.40226631e-02 -3.69635018e-02 5.06546035e-02] [-1.86765996e-18 7.39270035e-02 5.06546035e-02] [-6.40226631e-02 -3.69635018e-02 5.06546035e-02] [-6.40226631e-02 3.69635018e-02 -5.06546035e-02] [ 6.40226631e-02 3.69635018e-02 -5.06546035e-02] [-6.19484549e-18 -7.39270035e-02 -5.06546035e-02] [ 1.34039439e-01 6.91794383e-02 -1.04392260e-01] [-1.26930870e-01 8.14918400e-02 -1.04392260e-01] [-7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 1.34039439e-01 -6.91794383e-02 1.04392260e-01] [-1.26930870e-01 -8.14918400e-02 1.04392260e-01] [ 1.34039439e-01 6.91794383e-02 -1.04392260e-01] [-1.26930870e-01 8.14918400e-02 -1.04392260e-01] [-7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 1.34039439e-01 -6.91794383e-02 1.04392260e-01] [-1.26930870e-01 -8.14918400e-02 1.04392260e-01] [ 1.34039439e-01 6.91794383e-02 -1.04392260e-01] [-1.26930870e-01 8.14918400e-02 -1.04392260e-01] [-7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 1.34039439e-01 -6.91794383e-02 1.04392260e-01] [-1.26930870e-01 -8.14918400e-02 1.04392260e-01] [-1.34039439e-01 -6.91794383e-02 1.04392260e-01] [ 1.26930870e-01 -8.14918400e-02 1.04392260e-01] [ 7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-1.34039439e-01 6.91794383e-02 -1.04392260e-01] [ 1.26930870e-01 8.14918400e-02 -1.04392260e-01] [-1.34039439e-01 -6.91794383e-02 1.04392260e-01] [ 1.26930870e-01 -8.14918400e-02 1.04392260e-01] [ 7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-1.34039439e-01 6.91794383e-02 -1.04392260e-01] [ 1.26930870e-01 8.14918400e-02 -1.04392260e-01] [-1.34039439e-01 -6.91794383e-02 1.04392260e-01] [ 1.26930870e-01 -8.14918400e-02 1.04392260e-01] [ 7.10856842e-03 1.50671278e-01 1.04392260e-01] [ 7.10856842e-03 -1.50671278e-01 -1.04392260e-01] [-1.34039439e-01 6.91794383e-02 -1.04392260e-01] [ 1.26930870e-01 8.14918400e-02 -1.04392260e-01] [ 2.73218647e-02 4.76457834e-02 -1.11857819e-01] [-5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [ 2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [ 2.76015265e-02 4.74843206e-02 1.11857819e-01] [ 2.73218647e-02 -4.76457834e-02 1.11857819e-01] [-5.49233912e-02 1.61462808e-04 1.11857819e-01] [ 2.73218647e-02 4.76457834e-02 -1.11857819e-01] [-5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [ 2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [ 2.76015265e-02 4.74843206e-02 1.11857819e-01] [ 2.73218647e-02 -4.76457834e-02 1.11857819e-01] [-5.49233912e-02 1.61462808e-04 1.11857819e-01] [ 2.73218647e-02 4.76457834e-02 -1.11857819e-01] [-5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [ 2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [ 2.76015265e-02 4.74843206e-02 1.11857819e-01] [ 2.73218647e-02 -4.76457834e-02 1.11857819e-01] [-5.49233912e-02 1.61462808e-04 1.11857819e-01] [-2.73218647e-02 -4.76457834e-02 1.11857819e-01] [ 5.49233912e-02 1.61462808e-04 1.11857819e-01] [-2.76015265e-02 4.74843206e-02 1.11857819e-01] [-2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [-2.73218647e-02 4.76457834e-02 -1.11857819e-01] [ 5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [-2.73218647e-02 -4.76457834e-02 1.11857819e-01] [ 5.49233912e-02 1.61462808e-04 1.11857819e-01] [-2.76015265e-02 4.74843206e-02 1.11857819e-01] [-2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [-2.73218647e-02 4.76457834e-02 -1.11857819e-01] [ 5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [-2.73218647e-02 -4.76457834e-02 1.11857819e-01] [ 5.49233912e-02 1.61462808e-04 1.11857819e-01] [-2.76015265e-02 4.74843206e-02 1.11857819e-01] [-2.76015265e-02 -4.74843206e-02 -1.11857819e-01] [-2.73218647e-02 4.76457834e-02 -1.11857819e-01] [ 5.49233912e-02 -1.61462808e-04 -1.11857819e-01] [ 1.59893842e-01 3.38430844e-02 -9.51079111e-02] [-1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 1.59893842e-01 -3.38430844e-02 9.51079111e-02] [-1.09255892e-01 -1.21550587e-01 9.51079111e-02] [ 1.59893842e-01 3.38430844e-02 -9.51079111e-02] [-1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 1.59893842e-01 -3.38430844e-02 9.51079111e-02] [-1.09255892e-01 -1.21550587e-01 9.51079111e-02] [ 1.59893842e-01 3.38430844e-02 -9.51079111e-02] [-1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 1.59893842e-01 -3.38430844e-02 9.51079111e-02] [-1.09255892e-01 -1.21550587e-01 9.51079111e-02] [-1.59893842e-01 -3.38430844e-02 9.51079111e-02] [ 1.09255892e-01 -1.21550587e-01 9.51079111e-02] [ 5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-1.59893842e-01 3.38430844e-02 -9.51079111e-02] [ 1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-1.59893842e-01 -3.38430844e-02 9.51079111e-02] [ 1.09255892e-01 -1.21550587e-01 9.51079111e-02] [ 5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-1.59893842e-01 3.38430844e-02 -9.51079111e-02] [ 1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-1.59893842e-01 -3.38430844e-02 9.51079111e-02] [ 1.09255892e-01 -1.21550587e-01 9.51079111e-02] [ 5.06379502e-02 1.55393671e-01 9.51079111e-02] [ 5.06379502e-02 -1.55393671e-01 -9.51079111e-02] [-1.59893842e-01 3.38430844e-02 -9.51079111e-02] [ 1.09255892e-01 1.21550587e-01 -9.51079111e-02] [-5.09118127e-02 4.11814402e-02 -3.91772892e-03] [-1.02082670e-02 -6.46816432e-02 -3.91772892e-03] [ 6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-5.09118127e-02 -4.11814402e-02 3.91772892e-03] [-1.02082670e-02 6.46816432e-02 3.91772892e-03] [-5.09118127e-02 4.11814402e-02 -3.91772892e-03] [-1.02082670e-02 -6.46816432e-02 -3.91772892e-03] [ 6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-5.09118127e-02 -4.11814402e-02 3.91772892e-03] [-1.02082670e-02 6.46816432e-02 3.91772892e-03] [-5.09118127e-02 4.11814402e-02 -3.91772892e-03] [-1.02082670e-02 -6.46816432e-02 -3.91772892e-03] [ 6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-5.09118127e-02 -4.11814402e-02 3.91772892e-03] [-1.02082670e-02 6.46816432e-02 3.91772892e-03] [ 5.09118127e-02 -4.11814402e-02 3.91772892e-03] [ 1.02082670e-02 6.46816432e-02 3.91772892e-03] [-6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 5.09118127e-02 4.11814402e-02 -3.91772892e-03] [ 1.02082670e-02 -6.46816432e-02 -3.91772892e-03] [ 5.09118127e-02 -4.11814402e-02 3.91772892e-03] [ 1.02082670e-02 6.46816432e-02 3.91772892e-03] [-6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 5.09118127e-02 4.11814402e-02 -3.91772892e-03] [ 1.02082670e-02 -6.46816432e-02 -3.91772892e-03] [ 5.09118127e-02 -4.11814402e-02 3.91772892e-03] [ 1.02082670e-02 6.46816432e-02 3.91772892e-03] [-6.11200797e-02 -2.35002030e-02 3.91772892e-03] [-6.11200797e-02 2.35002030e-02 -3.91772892e-03] [ 5.09118127e-02 4.11814402e-02 -3.91772892e-03] [ 1.02082670e-02 -6.46816432e-02 -3.91772892e-03]] stress = [-1.65898328e-02 -1.65898328e-02 -5.49420946e-04 -5.68630082e-32 -4.14051695e-36 1.03731441e-18] energy per atom = -8.09826016226557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0