element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 18:24:15 -471.824437 1.155731 BFGS: 1 18:24:16 -472.633821 1.660950 BFGS: 2 18:24:16 -469.310403 12.297838 BFGS: 3 18:24:17 -473.249838 1.397981 BFGS: 4 18:24:18 -473.486425 0.984511 BFGS: 5 18:24:19 -472.859308 11.871179 BFGS: 6 18:24:20 -473.329834 6.996223 BFGS: 7 18:24:21 -472.960955 0.719739 BFGS: 8 18:24:22 -473.410594 0.943891 BFGS: 9 18:24:22 -473.754139 1.269208 BFGS: 10 18:24:23 -473.845504 1.370942 BFGS: 11 18:24:24 -473.919715 0.406284 BFGS: 12 18:24:24 -473.950451 0.523910 BFGS: 13 18:24:25 -473.976442 0.415993 BFGS: 14 18:24:26 -474.017090 0.482394 BFGS: 15 18:24:26 -474.051734 0.432700 BFGS: 16 18:24:27 -474.112557 0.443172 BFGS: 17 18:24:28 -474.169849 0.437178 BFGS: 18 18:24:28 -474.223061 0.441380 BFGS: 19 18:24:29 -474.273091 0.420104 BFGS: 20 18:24:29 -474.320618 0.382641 BFGS: 21 18:24:30 -474.366734 0.370122 BFGS: 22 18:24:31 -474.411472 0.350373 BFGS: 23 18:24:32 -474.452654 0.368993 BFGS: 24 18:24:33 -474.494513 0.378186 BFGS: 25 18:24:33 -474.536098 0.384146 BFGS: 26 18:24:34 -474.577283 0.387699 BFGS: 27 18:24:35 -474.617862 0.388763 BFGS: 28 18:24:37 -474.657798 0.387759 BFGS: 29 18:24:38 -474.697213 0.397665 BFGS: 30 18:24:39 -474.735469 0.393907 BFGS: 31 18:24:40 -474.773260 0.387234 BFGS: 32 18:24:40 -474.811856 0.377616 BFGS: 33 18:24:41 -474.848097 0.366838 BFGS: 34 18:24:41 -474.882866 0.354147 BFGS: 35 18:24:42 -474.916412 0.340215 BFGS: 36 18:24:42 -474.948877 0.324406 BFGS: 37 18:24:42 -474.979723 0.308719 BFGS: 38 18:24:42 -475.009257 0.290593 BFGS: 39 18:24:42 -475.037085 0.274720 BFGS: 40 18:24:43 -475.063858 0.256173 BFGS: 41 18:24:43 -475.090118 0.252895 BFGS: 42 18:24:44 -475.116093 0.232753 BFGS: 43 18:24:44 -475.139715 0.210973 BFGS: 44 18:24:45 -475.161795 0.190361 BFGS: 45 18:24:45 -475.182453 0.168893 BFGS: 46 18:24:45 -475.201936 0.153834 BFGS: 47 18:24:46 -475.220300 0.143559 BFGS: 48 18:24:46 -475.238386 0.153920 BFGS: 49 18:24:47 -475.256038 0.309956 BFGS: 50 18:24:47 -475.273759 0.269145 BFGS: 51 18:24:47 -475.292413 0.333367 BFGS: 52 18:24:48 -475.315634 0.322301 BFGS: 53 18:24:48 -475.323018 1.042060 BFGS: 54 18:24:48 -475.342186 0.284264 BFGS: 55 18:24:49 -475.352691 0.246660 BFGS: 56 18:24:49 -475.363662 0.198548 BFGS: 57 18:24:49 -475.374585 0.176094 BFGS: 58 18:24:50 -475.385238 0.197870 BFGS: 59 18:24:50 -475.396053 0.218190 BFGS: 60 18:24:50 -475.408173 0.222913 BFGS: 61 18:24:51 -475.419597 0.200350 BFGS: 62 18:24:51 -475.431642 0.197850 BFGS: 63 18:24:52 -475.443032 0.248691 BFGS: 64 18:24:52 -475.454723 0.330429 BFGS: 65 18:24:53 -475.463657 0.255286 BFGS: 66 18:24:53 -475.472021 0.296672 BFGS: 67 18:24:53 -475.478842 0.707050 BFGS: 68 18:24:54 -475.455942 1.753203 BFGS: 69 18:24:55 -475.478868 1.434544 BFGS: 70 18:24:55 -475.476705 1.373927 BFGS: 71 18:24:56 -475.501951 0.825963 BFGS: 72 18:24:57 -475.268688 13.892213 BFGS: 73 18:24:57 -475.519728 0.708587 BFGS: 74 18:24:58 -475.526363 0.522097 BFGS: 75 18:24:58 -475.538538 0.248535 BFGS: 76 18:24:59 -475.543449 0.845900 BFGS: 77 18:25:00 -475.550243 1.043158 BFGS: 78 18:25:01 -475.562302 0.354705 BFGS: 79 18:25:03 -475.576952 0.172081 BFGS: 80 18:25:04 -475.591746 0.497292 BFGS: 81 18:25:05 -475.599854 0.491705 BFGS: 82 18:25:06 -475.611112 0.242455 BFGS: 83 18:25:07 -475.618177 0.259684 BFGS: 84 18:25:08 -475.622964 0.897985 BFGS: 85 18:25:09 -475.627488 1.002254 BFGS: 86 18:25:10 -475.631260 0.558234 BFGS: 87 18:25:11 -475.634120 0.101736 BFGS: 88 18:25:12 -475.639844 0.290542 BFGS: 89 18:25:13 -475.645888 0.488427 BFGS: 90 18:25:14 -475.652050 0.413649 BFGS: 91 18:25:15 -475.656135 0.176634 BFGS: 92 18:25:16 -475.657069 0.099312 BFGS: 93 18:25:17 -475.656907 0.152057 BFGS: 94 18:25:18 -475.656770 0.098865 BFGS: 95 18:25:19 -475.656987 0.057822 BFGS: 96 18:25:20 -475.657764 0.140875 BFGS: 97 18:25:21 -475.651890 0.665744 BFGS: 98 18:25:23 -475.658366 0.318370 BFGS: 99 18:25:24 -475.659331 0.228403 BFGS: 100 18:25:25 -475.662134 0.220597 BFGS: 101 18:25:27 -475.662292 0.350753 BFGS: 102 18:25:29 -475.661381 0.279150 BFGS: 103 18:25:31 -475.660436 0.124777 BFGS: 104 18:25:32 -475.660085 0.078890 BFGS: 105 18:25:33 -475.660806 0.248093 BFGS: 106 18:25:35 -475.662962 0.333332 BFGS: 107 18:25:37 -475.666643 0.300941 BFGS: 108 18:25:39 -475.671619 0.136188 BFGS: 109 18:25:40 -475.675857 0.091779 BFGS: 110 18:25:41 -475.679174 0.222645 BFGS: 111 18:25:41 -475.681532 0.241770 BFGS: 112 18:25:42 -475.682862 0.150166 BFGS: 113 18:25:44 -475.684353 0.060761 BFGS: 114 18:25:45 -475.688260 0.170555 BFGS: 115 18:25:47 -475.689824 0.171994 BFGS: 116 18:25:48 -475.697214 0.142996 BFGS: 117 18:25:49 -475.701855 0.095246 BFGS: 118 18:25:50 -475.706781 0.054596 BFGS: 119 18:25:50 -475.710107 0.051181 BFGS: 120 18:25:51 -475.711289 0.040483 BFGS: 121 18:25:52 -475.711225 0.025532 BFGS: 122 18:25:53 -475.710750 0.030165 BFGS: 123 18:25:54 -475.710543 0.040554 BFGS: 124 18:25:55 -475.710755 0.027933 BFGS: 125 18:25:55 -475.711239 0.021545 BFGS: 126 18:25:57 -475.711984 0.024400 BFGS: 127 18:25:58 -475.712815 0.047256 BFGS: 128 18:25:59 -475.713471 0.056243 BFGS: 129 18:26:00 -475.713522 0.039987 BFGS: 130 18:26:01 -475.712850 0.018862 BFGS: 131 18:26:02 -475.711774 0.028864 BFGS: 132 18:26:03 -475.710912 0.039531 BFGS: 133 18:26:04 -475.710702 0.027047 BFGS: 134 18:26:05 -475.711031 0.014948 BFGS: 135 18:26:07 -475.711677 0.028633 BFGS: 136 18:26:08 -475.712563 0.042921 BFGS: 137 18:26:09 -475.713555 0.042405 BFGS: 138 18:26:10 -475.714377 0.036960 BFGS: 139 18:26:12 -475.714605 0.037915 BFGS: 140 18:26:13 -475.713929 0.064561 BFGS: 141 18:26:14 -475.712858 0.060679 BFGS: 142 18:26:15 -475.712368 0.026424 BFGS: 143 18:26:17 -475.712420 0.010671 BFGS: 144 18:26:18 -475.712580 0.011516 BFGS: 145 18:26:20 -475.712748 0.014750 BFGS: 146 18:26:22 -475.712804 0.012211 BFGS: 147 18:26:23 -475.712746 0.011312 BFGS: 148 18:26:24 -475.712667 0.010941 BFGS: 149 18:26:25 -475.712554 0.010492 BFGS: 150 18:26:25 -475.712490 0.011384 BFGS: 151 18:26:26 -475.712489 0.023802 BFGS: 152 18:26:27 -475.712795 0.035712 BFGS: 153 18:26:28 -475.713751 0.040740 BFGS: 154 18:26:28 -475.715116 0.027538 BFGS: 155 18:26:29 -475.715962 0.009687 BFGS: 156 18:26:30 -475.716092 0.008923 BFGS: 157 18:26:31 -475.716060 0.008893 BFGS: 158 18:26:32 -475.716019 0.008865 BFGS: 159 18:26:32 -475.715996 0.008857 BFGS: 160 18:26:33 -475.715963 0.008839 BFGS: 161 18:26:34 -475.715958 0.008850 BFGS: 162 18:26:34 -475.715953 0.008863 BFGS: 163 18:26:35 -475.715948 0.008880 BFGS: 164 18:26:36 -475.715942 0.008902 BFGS: 165 18:26:37 -475.715935 0.008929 BFGS: 166 18:26:38 -475.715928 0.012701 BFGS: 167 18:26:38 -475.715926 0.019064 BFGS: 168 18:26:40 -475.715950 0.028474 BFGS: 169 18:26:42 -475.716044 0.038954 BFGS: 170 18:26:44 -475.716262 0.042764 BFGS: 171 18:26:45 -475.716550 0.030006 BFGS: 172 18:26:47 -475.716717 0.010136 BFGS: 173 18:26:47 -475.716735 0.002795 BFGS: 174 18:26:49 -475.716727 0.002929 BFGS: 175 18:26:50 -475.716724 0.002943 BFGS: 176 18:26:52 -475.716715 0.003026 BFGS: 177 18:26:53 -475.716712 0.003067 BFGS: 178 18:26:54 -475.716705 0.003206 BFGS: 179 18:26:55 -475.716697 0.003763 BFGS: 180 18:26:56 -475.716689 0.006830 BFGS: 181 18:26:57 -475.716684 0.011427 BFGS: 182 18:26:58 -475.716699 0.017818 BFGS: 183 18:27:00 -475.716768 0.023877 BFGS: 184 18:27:02 -475.716917 0.023526 BFGS: 185 18:27:04 -475.717083 0.013178 BFGS: 186 18:27:05 -475.717152 0.003139 BFGS: 187 18:27:06 -475.717154 0.000149 BFGS: 188 18:27:08 -475.717150 0.000022 BFGS: 189 18:27:08 -475.717150 0.000001 BFGS: 190 18:27:09 -475.717150 0.000001 BFGS: 191 18:27:10 -475.717149 0.000001 BFGS: 192 18:27:11 -475.717149 0.000001 BFGS: 193 18:27:11 -475.717150 0.000000 BFGS: 194 18:27:12 -475.717150 0.000000 BFGS: 195 18:27:13 -475.717150 0.000002 BFGS: 196 18:27:14 -475.717150 0.000001 BFGS: 197 18:27:15 -475.717150 0.000001 BFGS: 198 18:27:16 -475.717150 0.000000 BFGS: 199 18:27:17 -475.717150 0.000000 BFGS: 200 18:27:18 -475.717150 0.000002 BFGS: 201 18:27:18 -475.717150 0.000001 BFGS: 202 18:27:18 -475.717150 0.000001 BFGS: 203 18:27:18 -475.717149 0.000012 BFGS: 204 18:27:18 -475.717149 0.000001 BFGS: 205 18:27:19 -475.717150 0.000002 BFGS: 206 18:27:19 -475.717150 0.000000 BFGS: 207 18:27:19 -475.717150 0.000001 BFGS: 208 18:27:19 -475.717149 0.000001 BFGS: 209 18:27:19 -475.717150 0.000001 BFGS: 210 18:27:19 -475.717150 0.000001 BFGS: 211 18:27:19 -475.717150 0.000000 BFGS: 212 18:27:20 -475.717150 0.000000 BFGS: 213 18:27:20 -475.717150 0.000000 BFGS: 214 18:27:20 -475.717150 0.000000 BFGS: 215 18:27:20 -475.717150 0.000000 BFGS: 216 18:27:20 -475.717150 0.000000 BFGS: 217 18:27:20 -475.717150 0.000000 BFGS: 218 18:27:20 -475.717150 0.000001 BFGS: 219 18:27:21 -475.717150 0.000001 BFGS: 220 18:27:21 -475.717150 0.000001 BFGS: 221 18:27:21 -475.717150 0.000001 BFGS: 222 18:27:21 -475.717150 0.000001 BFGS: 223 18:27:21 -475.717150 0.000000 BFGS: 224 18:27:21 -475.717150 0.000000 BFGS: 225 18:27:21 -475.717150 0.000000 BFGS: 226 18:27:22 -475.717150 0.000000 BFGS: 227 18:27:22 -475.717150 0.000000 BFGS: 228 18:27:22 -475.717150 0.000000 BFGS: 229 18:27:22 -475.717150 0.000000 BFGS: 230 18:27:22 -475.717150 0.000000 BFGS: 231 18:27:22 -475.717150 0.000000 BFGS: 232 18:27:22 -475.717150 0.000000 BFGS: 233 18:27:22 -475.717150 0.000002 BFGS: 234 18:27:22 -475.717150 0.000001 BFGS: 235 18:27:23 -475.717150 0.000000 BFGS: 236 18:27:23 -475.717150 0.000001 BFGS: 237 18:27:23 -475.717150 0.000000 BFGS: 238 18:27:23 -475.717150 0.000001 BFGS: 239 18:27:23 -475.717150 0.000000 BFGS: 240 18:27:23 -475.717150 0.000000 BFGS: 241 18:27:23 -475.717150 0.000000 BFGS: 242 18:27:23 -475.717150 0.000000 BFGS: 243 18:27:23 -475.717150 0.000001 BFGS: 244 18:27:24 -475.717150 0.000001 BFGS: 245 18:27:24 -475.717150 0.000000 BFGS: 246 18:27:24 -475.717150 0.000000 BFGS: 247 18:27:24 -475.717150 0.000000 BFGS: 248 18:27:24 -475.717150 0.000000 BFGS: 249 18:27:24 -475.717150 0.000000 BFGS: 250 18:27:24 -475.717149 0.000001 BFGS: 251 18:27:24 -475.717150 0.000001 BFGS: 252 18:27:25 -475.717150 0.000000 BFGS: 253 18:27:25 -475.717150 0.000000 BFGS: 254 18:27:25 -475.717150 0.000000 BFGS: 255 18:27:25 -475.717150 0.000000 BFGS: 256 18:27:25 -475.717150 0.000000 BFGS: 257 18:27:25 -475.717150 0.000000 BFGS: 258 18:27:25 -475.717150 0.000000 BFGS: 259 18:27:25 -475.717149 0.000001 BFGS: 260 18:27:25 -475.717150 0.000001 BFGS: 261 18:27:26 -475.717150 0.000000 BFGS: 262 18:27:26 -475.717150 0.000000 BFGS: 263 18:27:26 -475.717150 0.000000 BFGS: 264 18:27:26 -475.717150 0.000000 BFGS: 265 18:27:26 -475.717150 0.000000 BFGS: 266 18:27:26 -475.717150 0.000000 BFGS: 267 18:27:26 -475.717150 0.000001 BFGS: 268 18:27:26 -475.717150 0.000000 BFGS: 269 18:27:26 -475.717150 0.000002 BFGS: 270 18:27:27 -475.717150 0.000001 BFGS: 271 18:27:27 -475.717150 0.000002 BFGS: 272 18:27:27 -475.717150 0.000001 BFGS: 273 18:27:27 -475.717150 0.000001 BFGS: 274 18:27:27 -475.717149 0.000001 BFGS: 275 18:27:27 -475.717150 0.000001 BFGS: 276 18:27:27 -475.717150 0.000001 BFGS: 277 18:27:27 -475.717150 0.000000 BFGS: 278 18:27:27 -475.717150 0.000000 BFGS: 279 18:27:28 -475.717150 0.000000 BFGS: 280 18:27:28 -475.717150 0.000001 BFGS: 281 18:27:28 -475.717150 0.000000 BFGS: 282 18:27:28 -475.717150 0.000000 BFGS: 283 18:27:28 -475.717150 0.000000 BFGS: 284 18:27:28 -475.717150 0.000001 BFGS: 285 18:27:28 -475.717150 0.000000 BFGS: 286 18:27:28 -475.717150 0.000000 BFGS: 287 18:27:28 -475.717150 0.000000 BFGS: 288 18:27:28 -475.717149 0.000002 BFGS: 289 18:27:28 -475.717150 0.000001 BFGS: 290 18:27:29 -475.717150 0.000000 BFGS: 291 18:27:29 -475.717150 0.000000 BFGS: 292 18:27:29 -475.717150 0.000001 BFGS: 293 18:27:29 -475.717150 0.000001 BFGS: 294 18:27:29 -475.717150 0.000001 BFGS: 295 18:27:29 -475.717150 0.000000 BFGS: 296 18:27:29 -475.717150 0.000000 BFGS: 297 18:27:29 -475.717150 0.000000 BFGS: 298 18:27:29 -475.717150 0.000000 BFGS: 299 18:27:30 -475.717150 0.000000 BFGS: 300 18:27:30 -475.717149 0.000001 BFGS: 301 18:27:30 -475.717150 0.000001 BFGS: 302 18:27:30 -475.717150 0.000000 BFGS: 303 18:27:30 -475.717150 0.000000 BFGS: 304 18:27:30 -475.717150 0.000000 BFGS: 305 18:27:30 -475.717150 0.000000 BFGS: 306 18:27:30 -475.717150 0.000000 BFGS: 307 18:27:30 -475.717150 0.000000 BFGS: 308 18:27:30 -475.717150 0.000000 BFGS: 309 18:27:30 -475.717150 0.000000 BFGS: 310 18:27:30 -475.717150 0.000000 BFGS: 311 18:27:31 -475.717150 0.000000 BFGS: 312 18:27:31 -475.717150 0.000000 BFGS: 313 18:27:31 -475.717150 0.000000 Minimization converged after 313 steps. Maximum force component: 9.628094479829e-09 eV/Angstrom Maximum stress component: 2.4247982138419194e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.50808568e-01 2.61038390e-33] [5.00000000e-01 7.50808568e-01 0.00000000e+00] [1.00000000e+00 7.49191432e-01 1.11873596e-33] [5.00000000e-01 2.49191432e-01 0.00000000e+00] [9.09438648e-01 5.13020549e-34 2.35430630e-01] [9.05613524e-02 1.84687398e-33 7.64569370e-01] [4.09438648e-01 5.00000000e-01 2.35430630e-01] [5.90561352e-01 5.00000000e-01 7.64569370e-01] [7.73749034e-01 1.23124932e-33 7.60237105e-01] [2.26250966e-01 3.59114384e-34 2.39762895e-01] [2.73749034e-01 5.00000000e-01 7.60237105e-01] [7.26250966e-01 5.00000000e-01 2.39762895e-01] [6.80828634e-01 1.65902359e-01 7.70105768e-01] [3.19171366e-01 1.65902359e-01 2.29894232e-01] [1.80828634e-01 6.65902359e-01 7.70105768e-01] [8.19171366e-01 6.65902359e-01 2.29894232e-01] [3.19171366e-01 8.34097641e-01 2.29894232e-01] [6.80828634e-01 8.34097641e-01 7.70105768e-01] [8.19171366e-01 3.34097641e-01 2.29894232e-01] [1.80828634e-01 3.34097641e-01 7.70105768e-01] [3.20596947e-01 6.63429972e-01 2.21076340e-01] [6.79403053e-01 6.63429972e-01 7.78923660e-01] [8.20596947e-01 1.63429972e-01 2.21076340e-01] [1.79403053e-01 1.63429972e-01 7.78923660e-01] [6.79403053e-01 3.36570028e-01 7.78923660e-01] [3.20596947e-01 3.36570028e-01 2.21076340e-01] [1.79403053e-01 8.36570028e-01 7.78923660e-01] [8.20596947e-01 8.36570028e-01 2.21076340e-01] [5.56775395e-01 6.30675425e-01 2.80854547e-01] [4.43224605e-01 6.30675425e-01 7.19145453e-01] [5.67753947e-02 1.30675425e-01 2.80854547e-01] [9.43224605e-01 1.30675425e-01 7.19145453e-01] [4.43224605e-01 3.69324575e-01 7.19145453e-01] [5.56775395e-01 3.69324575e-01 2.80854547e-01] [9.43224605e-01 8.69324575e-01 7.19145453e-01] [5.67753947e-02 8.69324575e-01 2.80854547e-01] [8.31488335e-01 9.69893836e-02 4.97751121e-01] [1.68511665e-01 9.69893836e-02 5.02248879e-01] [3.31488335e-01 5.96989384e-01 4.97751121e-01] [6.68511665e-01 5.96989384e-01 5.02248879e-01] [1.68511665e-01 9.03010616e-01 5.02248879e-01] [8.31488335e-01 9.03010616e-01 4.97751121e-01] [6.68511665e-01 4.03010616e-01 5.02248879e-01] [3.31488335e-01 4.03010616e-01 4.97751121e-01] [3.47182087e-01 7.50467635e-01 1.12860288e-01] [6.52817913e-01 7.50467635e-01 8.87139712e-01] [8.47182087e-01 2.50467635e-01 1.12860288e-01] [1.52817913e-01 2.50467635e-01 8.87139712e-01] [6.52817913e-01 2.49532365e-01 8.87139712e-01] [3.47182087e-01 2.49532365e-01 1.12860288e-01] [1.52817913e-01 7.49532365e-01 8.87139712e-01] [8.47182087e-01 7.49532365e-01 1.12860288e-01] [8.02362459e-01 9.87298996e-02 6.89029769e-01] [1.97637541e-01 9.87298996e-02 3.10970231e-01] [3.02362459e-01 5.98729900e-01 6.89029769e-01] [6.97637541e-01 5.98729900e-01 3.10970231e-01] [1.97637541e-01 9.01270100e-01 3.10970231e-01] [8.02362459e-01 9.01270100e-01 6.89029769e-01] [6.97637541e-01 4.01270100e-01 3.10970231e-01] [3.02362459e-01 4.01270100e-01 6.89029769e-01] [4.01509274e-01 5.98728252e-01 3.07199771e-01] [5.98490726e-01 5.98728252e-01 6.92800229e-01] [9.01509274e-01 9.87282518e-02 3.07199771e-01] [9.84907259e-02 9.87282518e-02 6.92800229e-01] [5.98490726e-01 4.01271748e-01 6.92800229e-01] [4.01509274e-01 4.01271748e-01 3.07199771e-01] [9.84907259e-02 9.01271748e-01 6.92800229e-01] [9.01509274e-01 9.01271748e-01 3.07199771e-01]] cellpar = Cell([[10.171069564422512, -9.734800841980082e-20, 0.10747858425602518], [-3.5683462171091436e-19, 15.01639611695203, -1.5750870231628957e-17], [2.4275943028394447, -9.332128274803433e-18, 8.288964144545778]]) forces = [[ 1.51474407e-24 2.26131540e-43 -1.97595163e-25] [ 2.10332789e-24 -2.01310963e-44 2.22260503e-26] [ 5.88583814e-25 -2.46262636e-43 2.19821214e-25] [-3.15499183e-24 3.01966445e-44 -3.33390754e-26] [-9.21344700e-30 3.87722383e-10 -4.06686457e-28] [-9.21344700e-30 3.87722383e-10 -4.06686457e-28] [ 9.21344700e-30 -3.87722383e-10 4.06686457e-28] [ 9.21344700e-30 -3.87722383e-10 4.06686457e-28] [-1.57634979e-09 -4.90467431e-27 4.35051283e-09] [ 1.57634979e-09 4.90467431e-27 -4.35051283e-09] [-1.57634979e-09 -4.90467431e-27 4.35051283e-09] [ 1.57634979e-09 4.90467431e-27 -4.35051283e-09] [-3.87253781e-09 -9.95294524e-28 8.75482067e-10] [ 3.87253781e-09 9.95294524e-28 -8.75482067e-10] [-3.87253781e-09 -9.95294524e-28 8.75482067e-10] [ 3.87253781e-09 9.95294524e-28 -8.75482067e-10] [ 3.70677622e-09 2.70831806e-11 2.31018383e-09] [-3.70677622e-09 2.70831806e-11 -2.31018383e-09] [ 3.70677622e-09 2.70831806e-11 2.31018383e-09] [-3.70677622e-09 2.70831806e-11 -2.31018383e-09] [-3.70677622e-09 -2.70831806e-11 -2.31018383e-09] [ 3.70677622e-09 -2.70831806e-11 2.31018383e-09] [-3.70677622e-09 -2.70831806e-11 -2.31018383e-09] [ 3.70677622e-09 -2.70831806e-11 2.31018383e-09] [-1.96091649e-09 2.67647374e-09 -1.41256392e-09] [ 1.96091649e-09 2.67647374e-09 1.41256392e-09] [-1.96091649e-09 2.67647374e-09 -1.41256392e-09] [ 1.96091649e-09 2.67647374e-09 1.41256392e-09] [ 1.96091649e-09 -2.67647374e-09 1.41256392e-09] [-1.96091649e-09 -2.67647374e-09 -1.41256392e-09] [ 1.96091649e-09 -2.67647374e-09 1.41256392e-09] [-1.96091649e-09 -2.67647374e-09 -1.41256392e-09] [ 3.42022344e-09 -3.39001324e-09 1.04410962e-09] [-3.42022344e-09 -3.39001324e-09 -1.04410962e-09] [ 3.42022344e-09 -3.39001324e-09 1.04410962e-09] [-3.42022344e-09 -3.39001324e-09 -1.04410962e-09] [-3.42022344e-09 3.39001324e-09 -1.04410962e-09] [ 3.42022344e-09 3.39001324e-09 1.04410962e-09] [-3.42022344e-09 3.39001324e-09 -1.04410962e-09] [ 3.42022344e-09 3.39001324e-09 1.04410962e-09] [-1.69055890e-09 4.81599340e-11 2.58547046e-09] [ 1.69055890e-09 4.81599340e-11 -2.58547046e-09] [-1.69055890e-09 4.81599340e-11 2.58547046e-09] [ 1.69055890e-09 4.81599340e-11 -2.58547046e-09] [ 1.69055890e-09 -4.81599340e-11 -2.58547046e-09] [-1.69055890e-09 -4.81599340e-11 2.58547046e-09] [ 1.69055890e-09 -4.81599340e-11 -2.58547046e-09] [-1.69055890e-09 -4.81599340e-11 2.58547046e-09] [ 9.04251757e-10 5.24619827e-09 5.90459965e-10] [-9.04251757e-10 5.24619827e-09 -5.90459965e-10] [ 9.04251757e-10 5.24619827e-09 5.90459965e-10] [-9.04251757e-10 5.24619827e-09 -5.90459965e-10] [-9.04251757e-10 -5.24619827e-09 -5.90459965e-10] [ 9.04251757e-10 -5.24619827e-09 5.90459965e-10] [-9.04251757e-10 -5.24619827e-09 -5.90459965e-10] [ 9.04251757e-10 -5.24619827e-09 5.90459965e-10] [ 7.29977667e-09 3.77968883e-09 -1.68695252e-09] [-7.29977667e-09 3.77968883e-09 1.68695252e-09] [ 7.29977667e-09 3.77968883e-09 -1.68695252e-09] [-7.29977667e-09 3.77968883e-09 1.68695252e-09] [-7.29977667e-09 -3.77968883e-09 1.68695252e-09] [ 7.29977667e-09 -3.77968883e-09 -1.68695252e-09] [-7.29977667e-09 -3.77968883e-09 1.68695252e-09] [ 7.29977667e-09 -3.77968883e-09 -1.68695252e-09] [ 9.62809448e-09 -1.63565012e-09 6.54061878e-10] [-9.62809448e-09 -1.63565012e-09 -6.54061878e-10] [ 9.62809448e-09 -1.63565012e-09 6.54061878e-10] [-9.62809448e-09 -1.63565012e-09 -6.54061878e-10] [-9.62809448e-09 1.63565012e-09 -6.54061878e-10] [ 9.62809448e-09 1.63565012e-09 6.54061878e-10] [-9.62809448e-09 1.63565012e-09 -6.54061878e-10] [ 9.62809448e-09 1.63565012e-09 6.54061878e-10]] stress = [ 2.42479821e-10 1.91331987e-10 2.22350480e-10 9.99557005e-31 -4.13761019e-11 -3.99449305e-30] energy per atom = -6.5111695306743975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0