element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', '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: ['4.7275', '1.960973', '1.0326811', '0.16793656', '0.7991738', '0.38421068', '0.51121093', '0.97365317', '0.74190157', '0.27095201', '0.88331291', '0.030396216'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'Mg'] representative atom coordinates = [[0.16793656 0.7991738 0.38421068] [0.51121093 0.97365317 0.74190157] [0.27095201 0.88331291 0.03039622]] spacegroup = 61 cell = [[4.7275, 0, 0], [0, 9.2705, 0], [0, 0, 4.882]] ========================================= Step Time Energy fmax BFGS: 0 14:16:41 -26.100296 1.7666 BFGS: 1 14:16:42 -26.255966 1.7739 BFGS: 2 14:16:42 -26.568687 1.7875 BFGS: 3 14:16:43 -26.886735 1.8000 BFGS: 4 14:16:44 -27.209495 1.8095 BFGS: 5 14:16:44 -27.535558 1.8175 BFGS: 6 14:16:45 -27.862897 1.8211 BFGS: 7 14:16:46 -28.188889 1.8229 BFGS: 8 14:16:46 -28.510135 1.8189 BFGS: 9 14:16:47 -28.823080 1.8109 BFGS: 10 14:16:48 -29.124630 1.7989 BFGS: 11 14:16:48 -29.412913 1.7837 BFGS: 12 14:16:49 -29.687776 1.7660 BFGS: 13 14:16:50 -29.950664 1.7471 BFGS: 14 14:16:50 -30.204811 1.7283 BFGS: 15 14:16:51 -30.452769 1.7088 BFGS: 16 14:16:52 -30.696179 1.6901 BFGS: 17 14:16:53 -30.937031 1.6730 BFGS: 18 14:16:53 -31.176754 1.6628 BFGS: 19 14:16:54 -31.416119 1.6527 BFGS: 20 14:16:55 -31.655732 1.6432 BFGS: 21 14:16:56 -31.895819 1.6338 BFGS: 22 14:16:56 -32.136589 1.6246 BFGS: 23 14:16:57 -32.378173 1.6165 BFGS: 24 14:16:58 -32.620476 1.6074 BFGS: 25 14:16:59 -32.863519 1.5983 BFGS: 26 14:17:00 -33.107259 1.5891 BFGS: 27 14:17:00 -33.351720 1.5804 BFGS: 28 14:17:01 -33.596796 1.5707 BFGS: 29 14:17:02 -33.842373 1.5609 BFGS: 30 14:17:03 -34.088400 1.5517 BFGS: 31 14:17:04 -34.334868 1.5409 BFGS: 32 14:17:05 -34.581606 1.5300 BFGS: 33 14:17:06 -34.828585 1.5342 BFGS: 34 14:17:06 -35.075719 1.5831 BFGS: 35 14:17:07 -35.323359 1.6312 BFGS: 36 14:17:08 -35.570722 1.6786 BFGS: 37 14:17:09 -35.817930 1.7254 BFGS: 38 14:17:10 -36.064897 1.7710 BFGS: 39 14:17:11 -36.311541 1.8164 BFGS: 40 14:17:12 -36.557806 1.8607 BFGS: 41 14:17:12 -36.803612 1.9045 BFGS: 42 14:17:13 -37.048888 1.9476 BFGS: 43 14:17:14 -37.293609 1.9899 BFGS: 44 14:17:15 -37.537754 2.0313 BFGS: 45 14:17:16 -37.781313 2.0717 BFGS: 46 14:17:17 -38.024289 2.1106 BFGS: 47 14:17:18 -38.266703 2.1489 BFGS: 48 14:17:19 -38.508526 2.1858 BFGS: 49 14:17:20 -38.749785 2.2212 BFGS: 50 14:17:21 -38.990409 2.2549 BFGS: 51 14:17:22 -39.230523 2.2867 BFGS: 52 14:17:23 -39.470038 2.3166 BFGS: 53 14:17:24 -39.708932 2.3443 BFGS: 54 14:17:25 -39.947042 2.3695 BFGS: 55 14:17:26 -40.184263 2.3924 BFGS: 56 14:17:27 -40.420965 2.4120 BFGS: 57 14:17:28 -40.657032 2.4283 BFGS: 58 14:17:29 -40.892068 2.4414 BFGS: 59 14:17:30 -41.125716 2.4510 BFGS: 60 14:17:31 -41.358103 2.4561 BFGS: 61 14:17:32 -41.588821 2.4575 BFGS: 62 14:17:33 -41.817856 2.4540 BFGS: 63 14:17:35 -42.045038 2.4458 BFGS: 64 14:17:36 -42.270197 2.4327 BFGS: 65 14:17:37 -42.493266 2.4143 BFGS: 66 14:17:38 -42.714124 2.3909 BFGS: 67 14:17:39 -42.932645 2.3620 BFGS: 68 14:17:41 -43.149715 2.3281 BFGS: 69 14:17:42 -43.364402 2.2886 BFGS: 70 14:17:43 -43.576879 2.2438 BFGS: 71 14:17:44 -43.787321 2.1941 BFGS: 72 14:17:45 -43.996058 2.1402 BFGS: 73 14:17:46 -44.203601 2.0822 BFGS: 74 14:17:48 -44.410651 2.0219 BFGS: 75 14:17:49 -44.617680 1.9586 BFGS: 76 14:17:50 -44.825330 1.8927 BFGS: 77 14:17:52 -45.034318 1.8268 BFGS: 78 14:17:53 -45.245138 1.7606 BFGS: 79 14:17:54 -45.458104 1.6956 BFGS: 80 14:17:55 -45.672994 1.6323 BFGS: 81 14:17:57 -45.895195 1.5705 BFGS: 82 14:17:58 -46.134265 1.5123 BFGS: 83 14:17:59 -46.402085 1.4572 BFGS: 84 14:18:01 -46.709388 1.4063 BFGS: 85 14:18:02 -47.063362 1.3574 BFGS: 86 14:18:04 -47.460167 1.3048 BFGS: 87 14:18:05 -47.877839 1.2373 BFGS: 88 14:18:06 -48.284195 1.1554 BFGS: 89 14:18:08 -48.655125 0.9952 BFGS: 90 14:18:09 -48.952894 0.7585 BFGS: 91 14:18:11 -49.109652 0.5616 BFGS: 92 14:18:12 -49.133996 0.4552 BFGS: 93 14:18:13 -49.176838 0.5209 BFGS: 94 14:18:15 -49.202312 0.5245 BFGS: 95 14:18:16 -49.229861 0.4613 BFGS: 96 14:18:18 -49.244957 0.3626 BFGS: 97 14:18:19 -49.254465 0.2687 BFGS: 98 14:18:20 -49.261181 0.1824 BFGS: 99 14:18:22 -49.267155 0.1438 BFGS: 100 14:18:23 -49.273217 0.1386 BFGS: 101 14:18:25 -49.279449 0.1700 BFGS: 102 14:18:26 -49.286107 0.2208 BFGS: 103 14:18:27 -49.295136 0.2429 BFGS: 104 14:18:29 -49.309418 0.3349 BFGS: 105 14:18:30 -49.333603 0.4734 BFGS: 106 14:18:31 -49.363630 0.5977 BFGS: 107 14:18:33 -49.399737 0.6961 BFGS: 108 14:18:34 -49.435799 0.7755 BFGS: 109 14:18:35 -49.482625 0.8304 BFGS: 110 14:18:37 -49.537985 0.8702 BFGS: 111 14:18:38 -49.595907 0.8992 BFGS: 112 14:18:40 -49.653116 0.9219 BFGS: 113 14:18:41 -49.709151 0.9443 BFGS: 114 14:18:43 -49.765460 0.9700 BFGS: 115 14:18:44 -49.828556 1.0599 BFGS: 116 14:18:46 -49.919298 1.1438 BFGS: 117 14:18:47 -49.999784 1.1621 BFGS: 118 14:18:49 -50.158711 1.3405 BFGS: 119 14:18:51 -50.340007 1.5098 BFGS: 120 14:18:53 -50.555334 1.6897 BFGS: 121 14:18:54 -50.811098 1.8836 BFGS: 122 14:18:56 -51.117943 2.0968 BFGS: 123 14:18:57 -51.492495 2.3390 BFGS: 124 14:18:59 -51.960898 2.6160 BFGS: 125 14:19:01 -52.564623 2.9425 BFGS: 126 14:19:02 -53.367779 3.3353 BFGS: 127 14:19:04 -54.464738 3.8192 BFGS: 128 14:19:06 -55.983554 4.4193 BFGS: 129 14:19:08 -58.075656 5.4824 BFGS: 130 14:19:09 -60.912435 7.4374 BFGS: 131 14:19:11 -64.665925 9.8741 BFGS: 132 14:19:12 -69.480097 12.4801 BFGS: 133 14:19:14 -74.608295 13.9978 BFGS: 134 14:19:15 -78.624136 13.0854 BFGS: 135 14:19:17 -80.632989 21.8242 BFGS: 136 14:19:19 -82.825893 6.0197 BFGS: 137 14:19:21 -83.153219 4.9095 BFGS: 138 14:19:23 -83.406622 4.5361 BFGS: 139 14:19:24 -83.617935 4.2661 BFGS: 140 14:19:26 -83.807559 4.0540 BFGS: 141 14:19:28 -83.986986 3.8783 BFGS: 142 14:19:29 -84.160879 3.7259 BFGS: 143 14:19:31 -84.331668 3.5898 BFGS: 144 14:19:33 -84.500635 3.4651 BFGS: 145 14:19:35 -84.668483 3.3488 BFGS: 146 14:19:37 -84.835661 3.2387 BFGS: 147 14:19:38 -85.002479 3.1363 BFGS: 148 14:19:40 -85.167151 3.0374 BFGS: 149 14:19:42 -85.332884 2.9396 BFGS: 150 14:19:44 -85.498381 2.8432 BFGS: 151 14:19:46 -85.664015 2.7482 BFGS: 152 14:19:49 -85.829521 2.6557 BFGS: 153 14:19:51 -85.994550 2.5637 BFGS: 154 14:19:53 -86.159152 2.4722 BFGS: 155 14:19:55 -86.323611 2.3827 BFGS: 156 14:19:57 -86.487385 2.2929 BFGS: 157 14:19:58 -86.650773 2.2043 BFGS: 158 14:20:01 -86.813282 2.1173 BFGS: 159 14:20:02 -86.975161 2.0293 BFGS: 160 14:20:04 -87.136302 1.9419 BFGS: 161 14:20:06 -87.296560 1.8562 BFGS: 162 14:20:08 -87.455572 1.7702 BFGS: 163 14:20:10 -87.613498 1.8291 BFGS: 164 14:20:12 -87.770111 1.9123 BFGS: 165 14:20:14 -87.925319 1.9899 BFGS: 166 14:20:16 -88.078929 2.0616 BFGS: 167 14:20:18 -88.230842 2.1276 BFGS: 168 14:20:19 -88.380911 2.1877 BFGS: 169 14:20:21 -88.528984 2.2418 BFGS: 170 14:20:23 -88.674895 2.2899 BFGS: 171 14:20:25 -88.818780 2.3324 BFGS: 172 14:20:27 -88.959994 2.3690 BFGS: 173 14:20:29 -89.098903 2.3999 BFGS: 174 14:20:31 -89.235096 2.4247 BFGS: 175 14:20:32 -89.368574 2.4443 BFGS: 176 14:20:34 -89.499510 2.4582 BFGS: 177 14:20:36 -89.627422 2.4666 BFGS: 178 14:20:38 -89.752670 2.4705 BFGS: 179 14:20:40 -89.874988 2.4693 BFGS: 180 14:20:42 -89.994373 2.4630 BFGS: 181 14:20:44 -90.110771 2.4516 BFGS: 182 14:20:45 -90.223855 2.4344 BFGS: 183 14:20:48 -90.334196 2.4123 BFGS: 184 14:20:50 -90.441931 2.3855 BFGS: 185 14:20:51 -90.546485 2.3524 BFGS: 186 14:20:53 -90.647964 2.3132 BFGS: 187 14:20:55 -90.746786 2.2677 BFGS: 188 14:20:57 -90.843077 2.2154 BFGS: 189 14:20:58 -90.936785 2.1563 BFGS: 190 14:21:00 -91.027833 2.0893 BFGS: 191 14:21:03 -91.116434 2.0145 BFGS: 192 14:21:04 -91.202747 1.9321 BFGS: 193 14:21:06 -91.287042 1.8416 BFGS: 194 14:21:08 -91.369278 1.7452 BFGS: 195 14:21:10 -91.449560 1.6442 BFGS: 196 14:21:12 -91.527576 1.5272 BFGS: 197 14:21:14 -91.604403 1.4161 BFGS: 198 14:21:16 -91.679856 1.3025 BFGS: 199 14:21:18 -91.753694 1.1870 BFGS: 200 14:21:20 -91.826081 1.0733 BFGS: 201 14:21:22 -91.897211 0.9568 BFGS: 202 14:21:24 -91.967089 0.8400 BFGS: 203 14:21:26 -92.035691 0.7358 BFGS: 204 14:21:28 -92.102782 0.7084 BFGS: 205 14:21:30 -92.168494 0.6961 BFGS: 206 14:21:32 -92.232794 0.6839 BFGS: 207 14:21:34 -92.295766 0.6714 BFGS: 208 14:21:36 -92.357495 0.6583 BFGS: 209 14:21:38 -92.417769 0.6464 BFGS: 210 14:21:39 -92.476980 0.6339 BFGS: 211 14:21:41 -92.535104 0.6212 BFGS: 212 14:21:43 -92.593163 0.6104 BFGS: 213 14:21:44 -92.650302 0.6342 BFGS: 214 14:21:46 -92.707192 0.6637 BFGS: 215 14:21:48 -92.763363 0.6963 BFGS: 216 14:21:50 -92.818861 0.7252 BFGS: 217 14:21:52 -92.873636 0.7572 BFGS: 218 14:21:54 -92.927437 0.7845 BFGS: 219 14:21:56 -92.980621 0.8073 BFGS: 220 14:21:58 -93.032937 0.8305 BFGS: 221 14:22:00 -93.084487 0.8500 BFGS: 222 14:22:02 -93.135145 0.8684 BFGS: 223 14:22:05 -93.185140 0.8823 BFGS: 224 14:22:06 -93.235020 0.8971 BFGS: 225 14:22:08 -93.283400 0.9164 BFGS: 226 14:22:10 -93.331553 0.9151 BFGS: 227 14:22:12 -93.378101 0.9317 BFGS: 228 14:22:14 -93.424427 0.9224 BFGS: 229 14:22:15 -93.469029 0.9352 BFGS: 230 14:22:17 -93.513421 0.9185 BFGS: 231 14:22:19 -93.556012 0.9260 BFGS: 232 14:22:21 -93.598206 0.9036 BFGS: 233 14:22:23 -93.638498 0.9039 BFGS: 234 14:22:25 -93.678181 0.8758 BFGS: 235 14:22:27 -93.715939 0.8661 BFGS: 236 14:22:29 -93.752681 0.8327 BFGS: 237 14:22:31 -93.787492 0.8137 BFGS: 238 14:22:33 -93.820967 0.7726 BFGS: 239 14:22:35 -93.852275 0.7449 BFGS: 240 14:22:37 -93.881852 0.6943 BFGS: 241 14:22:39 -93.908961 0.6582 BFGS: 242 14:22:41 -93.934027 0.5956 BFGS: 243 14:22:43 -93.956241 0.5527 BFGS: 244 14:22:46 -93.976133 0.4771 BFGS: 245 14:22:48 -93.992925 0.4437 BFGS: 246 14:22:49 -94.006975 0.3588 BFGS: 247 14:22:51 -94.017394 0.3623 BFGS: 248 14:22:53 -94.024628 0.2300 BFGS: 249 14:22:55 -94.027966 0.2992 BFGS: 250 14:22:57 -94.029595 0.1474 BFGS: 251 14:22:59 -94.033489 0.1436 BFGS: 252 14:23:00 -94.044626 0.2624 BFGS: 253 14:23:02 -94.049880 0.2061 BFGS: 254 14:23:04 -94.054411 0.1371 BFGS: 255 14:23:06 -94.058557 0.1356 BFGS: 256 14:23:07 -94.063598 0.2352 BFGS: 257 14:23:09 -94.068608 0.3076 BFGS: 258 14:23:11 -94.072082 0.3018 BFGS: 259 14:23:13 -94.073296 0.2673 BFGS: 260 14:23:14 -94.073973 0.2503 BFGS: 261 14:23:16 -94.074679 0.2498 BFGS: 262 14:23:18 -94.075351 0.2738 BFGS: 263 14:23:20 -94.075914 0.3076 BFGS: 264 14:23:22 -94.076521 0.3343 BFGS: 265 14:23:24 -94.077522 0.3524 BFGS: 266 14:23:26 -94.079398 0.3561 BFGS: 267 14:23:27 -94.083216 0.3688 BFGS: 268 14:23:29 -94.091237 0.4065 BFGS: 269 14:23:31 -94.102233 0.4556 BFGS: 270 14:23:32 -94.114633 0.5311 BFGS: 271 14:23:34 -94.127917 0.5587 BFGS: 272 14:23:36 -94.143133 0.5915 BFGS: 273 14:23:38 -94.159278 0.6267 BFGS: 274 14:23:40 -94.175969 0.6044 BFGS: 275 14:23:41 -94.193437 0.6373 BFGS: 276 14:23:43 -94.210605 0.5645 BFGS: 277 14:23:45 -94.227241 0.6496 BFGS: 278 14:23:47 -94.243000 0.5404 BFGS: 279 14:23:49 -94.256576 0.5934 BFGS: 280 14:23:51 -94.269452 0.4779 BFGS: 281 14:23:53 -94.279059 0.5121 BFGS: 282 14:23:55 -94.286948 0.3412 BFGS: 283 14:23:56 -94.291246 0.4608 BFGS: 284 14:23:58 -94.295467 0.2861 BFGS: 285 14:24:00 -94.304197 0.2968 BFGS: 286 14:24:02 -94.341851 0.3218 BFGS: 287 14:24:03 -94.399212 0.5129 BFGS: 288 14:24:05 -94.425315 0.4317 BFGS: 289 14:24:07 -94.454686 0.4618 BFGS: 290 14:24:08 -94.481630 0.4750 BFGS: 291 14:24:10 -94.507417 0.4530 BFGS: 292 14:24:12 -94.531019 0.4472 BFGS: 293 14:24:14 -94.552458 0.3810 BFGS: 294 14:24:16 -94.570936 0.4033 BFGS: 295 14:24:18 -94.587064 0.2872 BFGS: 296 14:24:20 -94.600563 0.3617 BFGS: 297 14:24:22 -94.612202 0.2111 BFGS: 298 14:24:23 -94.621830 0.2474 BFGS: 299 14:24:25 -94.629926 0.1970 BFGS: 300 14:24:27 -94.636889 0.2032 BFGS: 301 14:24:29 -94.642863 0.1858 BFGS: 302 14:24:31 -94.647867 0.1885 BFGS: 303 14:24:33 -94.651995 0.1755 BFGS: 304 14:24:35 -94.655360 0.1784 BFGS: 305 14:24:36 -94.658724 0.1562 BFGS: 306 14:24:38 -94.661072 0.1945 BFGS: 307 14:24:40 -94.662375 0.0852 BFGS: 308 14:24:41 -94.663355 0.2236 BFGS: 309 14:24:43 -94.663735 0.0837 BFGS: 310 14:24:45 -94.664726 0.0245 BFGS: 311 14:24:47 -94.665207 0.0266 BFGS: 312 14:24:49 -94.665406 0.0175 BFGS: 313 14:24:50 -94.665436 0.0097 BFGS: 314 14:24:52 -94.665453 0.0121 BFGS: 315 14:24:55 -94.665463 0.0146 BFGS: 316 14:24:57 -94.665467 0.0145 BFGS: 317 14:24:58 -94.665469 0.0132 BFGS: 318 14:25:00 -94.665470 0.0119 BFGS: 319 14:25:02 -94.665470 0.0111 BFGS: 320 14:25:04 -94.665470 0.0109 BFGS: 321 14:25:05 -94.665471 0.0111 BFGS: 322 14:25:07 -94.665471 0.0116 BFGS: 323 14:25:09 -94.665471 0.0120 BFGS: 324 14:25:10 -94.665471 0.0124 BFGS: 325 14:25:12 -94.665471 0.0126 BFGS: 326 14:25:14 -94.665471 0.0129 BFGS: 327 14:25:16 -94.665471 0.0129 BFGS: 328 14:25:18 -94.665471 0.0130 BFGS: 329 14:25:20 -94.665471 0.0130 BFGS: 330 14:25:22 -94.665471 0.0131 BFGS: 331 14:25:23 -94.665471 0.0132 BFGS: 332 14:25:25 -94.665471 0.0134 BFGS: 333 14:25:27 -94.665471 0.0136 BFGS: 334 14:25:28 -94.665472 0.0138 BFGS: 335 14:25:30 -94.665474 0.0139 BFGS: 336 14:25:32 -94.665478 0.0135 BFGS: 337 14:25:33 -94.665487 0.0118 BFGS: 338 14:25:35 -94.665500 0.0080 BFGS: 339 14:25:37 -94.665511 0.0043 BFGS: 340 14:25:39 -94.665514 0.0013 BFGS: 341 14:25:40 -94.665514 0.0003 BFGS: 342 14:25:42 -94.665514 0.0000 BFGS: 343 14:25:44 -94.665514 0.0000 BFGS: 344 14:25:46 -94.665514 0.0000 BFGS: 345 14:25:47 -94.665514 0.0000 BFGS: 346 14:25:49 -94.665514 0.0000 BFGS: 347 14:25:50 -94.665514 0.0000 BFGS: 348 14:25:52 -94.665514 0.0000 Minimization converged after 348 steps. Maximum force component: 6.622555313228596e-09 eV/Angstrom Maximum stress component: 5.486159717805766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.94420768 0.84728843 0.23795544] [0.55579232 0.15271157 0.73795544] [0.05579232 0.34728843 0.26204456] [0.44420768 0.65271157 0.76204456] [0.05579232 0.15271157 0.76204456] [0.44420768 0.84728843 0.26204456] [0.94420768 0.65271157 0.73795544] [0.55579232 0.34728843 0.23795544] [0.47920071 0.07810007 0.8223194 ] [0.02079929 0.92189993 0.3223194 ] [0.52079929 0.57810007 0.6776806 ] [0.97920071 0.42189993 0.1776806 ] [0.52079929 0.92189993 0.1776806 ] [0.97920071 0.07810007 0.6776806 ] [0.47920071 0.42189993 0.3223194 ] [0.02079929 0.57810007 0.8223194 ] [0.20388105 0.86814838 0.92187944] [0.29611895 0.13185162 0.42187944] [0.79611895 0.36814838 0.57812056] [0.70388105 0.63185162 0.07812056] [0.79611895 0.13185162 0.07812056] [0.70388105 0.86814838 0.57812056] [0.20388105 0.63185162 0.42187944] [0.29611895 0.36814838 0.92187944]] cellpar = Cell([[4.329196600467877, 9.221490446904167e-35, 0.0], [-5.21081997042116e-35, 5.245594539083093, 0.0], [0.0, 0.0, 4.08916523908054]]) forces = [[ 4.55358158e-09 6.62255531e-09 6.37275444e-09] [-4.55358158e-09 -6.62255531e-09 6.37275444e-09] [-4.55358158e-09 6.62255531e-09 -6.37275444e-09] [ 4.55358158e-09 -6.62255531e-09 -6.37275444e-09] [-4.55358158e-09 -6.62255531e-09 -6.37275444e-09] [ 4.55358158e-09 6.62255531e-09 -6.37275444e-09] [ 4.55358158e-09 -6.62255531e-09 6.37275444e-09] [-4.55358158e-09 6.62255531e-09 6.37275444e-09] [ 5.59826680e-09 5.47681706e-09 -5.90977985e-09] [-5.59826680e-09 -5.47681706e-09 -5.90977985e-09] [-5.59826680e-09 5.47681706e-09 5.90977985e-09] [ 5.59826680e-09 -5.47681706e-09 5.90977985e-09] [-5.59826680e-09 -5.47681706e-09 5.90977985e-09] [ 5.59826680e-09 5.47681706e-09 5.90977985e-09] [ 5.59826680e-09 -5.47681706e-09 -5.90977985e-09] [-5.59826680e-09 5.47681706e-09 -5.90977985e-09] [-1.51502051e-09 1.12780409e-09 3.16566670e-10] [ 1.51502051e-09 -1.12780409e-09 3.16566670e-10] [ 1.51502051e-09 1.12780409e-09 -3.16566670e-10] [-1.51502051e-09 -1.12780409e-09 -3.16566670e-10] [ 1.51502051e-09 -1.12780409e-09 -3.16566670e-10] [-1.51502051e-09 1.12780409e-09 -3.16566670e-10] [-1.51502051e-09 -1.12780409e-09 3.16566670e-10] [ 1.51502051e-09 1.12780409e-09 3.16566670e-10]] stress = [5.48615972e-10 4.60266430e-10 3.58352071e-10 0.00000000e+00 0.00000000e+00 5.55799804e-31] energy per atom = -3.9443964363447583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0