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 17:02:27 -26.100296 1.766646 BFGS: 1 17:02:27 -26.255966 1.773927 BFGS: 2 17:02:27 -26.568687 1.787463 BFGS: 3 17:02:27 -26.886735 1.800012 BFGS: 4 17:02:27 -27.209495 1.809469 BFGS: 5 17:02:28 -27.535558 1.817450 BFGS: 6 17:02:28 -27.862897 1.821127 BFGS: 7 17:02:28 -28.188889 1.822857 BFGS: 8 17:02:29 -28.510135 1.818943 BFGS: 9 17:02:29 -28.823080 1.810902 BFGS: 10 17:02:30 -29.124630 1.798947 BFGS: 11 17:02:30 -29.412913 1.783694 BFGS: 12 17:02:31 -29.687776 1.766048 BFGS: 13 17:02:32 -29.950664 1.747061 BFGS: 14 17:02:33 -30.204811 1.728267 BFGS: 15 17:02:35 -30.452769 1.708838 BFGS: 16 17:02:35 -30.696179 1.690088 BFGS: 17 17:02:35 -30.937031 1.673004 BFGS: 18 17:02:36 -31.176754 1.662817 BFGS: 19 17:02:36 -31.416119 1.652731 BFGS: 20 17:02:37 -31.655732 1.643204 BFGS: 21 17:02:38 -31.895819 1.633779 BFGS: 22 17:02:39 -32.136589 1.624580 BFGS: 23 17:02:40 -32.378173 1.616474 BFGS: 24 17:02:40 -32.620476 1.607435 BFGS: 25 17:02:40 -32.863519 1.598343 BFGS: 26 17:02:41 -33.107259 1.589113 BFGS: 27 17:02:41 -33.351720 1.580447 BFGS: 28 17:02:41 -33.596796 1.570725 BFGS: 29 17:02:41 -33.842373 1.560915 BFGS: 30 17:02:41 -34.088400 1.551720 BFGS: 31 17:02:41 -34.334868 1.540866 BFGS: 32 17:02:41 -34.581606 1.530002 BFGS: 33 17:02:41 -34.828585 1.534225 BFGS: 34 17:02:42 -35.075719 1.583129 BFGS: 35 17:02:42 -35.323359 1.631160 BFGS: 36 17:02:42 -35.570722 1.678555 BFGS: 37 17:02:42 -35.817930 1.725377 BFGS: 38 17:02:43 -36.064897 1.771036 BFGS: 39 17:02:43 -36.311541 1.816378 BFGS: 40 17:02:44 -36.557806 1.860656 BFGS: 41 17:02:44 -36.803612 1.904485 BFGS: 42 17:02:44 -37.048888 1.947608 BFGS: 43 17:02:45 -37.293609 1.989903 BFGS: 44 17:02:45 -37.537754 2.031295 BFGS: 45 17:02:46 -37.781313 2.071720 BFGS: 46 17:02:46 -38.024289 2.110638 BFGS: 47 17:02:47 -38.266703 2.148889 BFGS: 48 17:02:47 -38.508526 2.185777 BFGS: 49 17:02:48 -38.749785 2.221195 BFGS: 50 17:02:48 -38.990409 2.254935 BFGS: 51 17:02:49 -39.230523 2.286680 BFGS: 52 17:02:50 -39.470038 2.316639 BFGS: 53 17:02:50 -39.708932 2.344291 BFGS: 54 17:02:51 -39.947042 2.369477 BFGS: 55 17:02:51 -40.184263 2.392361 BFGS: 56 17:02:51 -40.420965 2.411950 BFGS: 57 17:02:52 -40.657032 2.428346 BFGS: 58 17:02:52 -40.892068 2.441425 BFGS: 59 17:02:53 -41.125716 2.450972 BFGS: 60 17:02:53 -41.358103 2.456142 BFGS: 61 17:02:54 -41.588821 2.457452 BFGS: 62 17:02:54 -41.817856 2.453986 BFGS: 63 17:02:55 -42.045038 2.445816 BFGS: 64 17:02:55 -42.270197 2.432742 BFGS: 65 17:02:56 -42.493266 2.414325 BFGS: 66 17:02:56 -42.714124 2.390944 BFGS: 67 17:02:56 -42.932645 2.362010 BFGS: 68 17:02:57 -43.149715 2.328093 BFGS: 69 17:02:57 -43.364402 2.288565 BFGS: 70 17:02:57 -43.576879 2.243836 BFGS: 71 17:02:58 -43.787321 2.194127 BFGS: 72 17:02:58 -43.996058 2.140238 BFGS: 73 17:02:59 -44.203601 2.082247 BFGS: 74 17:02:59 -44.410651 2.021941 BFGS: 75 17:03:00 -44.617680 1.958592 BFGS: 76 17:03:00 -44.825330 1.892713 BFGS: 77 17:03:00 -45.034318 1.826847 BFGS: 78 17:03:01 -45.245138 1.760551 BFGS: 79 17:03:01 -45.458104 1.695621 BFGS: 80 17:03:02 -45.672994 1.632295 BFGS: 81 17:03:02 -45.895195 1.570505 BFGS: 82 17:03:03 -46.134265 1.512280 BFGS: 83 17:03:03 -46.402085 1.457165 BFGS: 84 17:03:04 -46.709388 1.406269 BFGS: 85 17:03:04 -47.063362 1.357419 BFGS: 86 17:03:05 -47.460167 1.304762 BFGS: 87 17:03:05 -47.877839 1.237298 BFGS: 88 17:03:06 -48.284195 1.155372 BFGS: 89 17:03:06 -48.655125 0.995162 BFGS: 90 17:03:07 -48.952894 0.758502 BFGS: 91 17:03:08 -49.109652 0.561638 BFGS: 92 17:03:08 -49.133996 0.455243 BFGS: 93 17:03:09 -49.176838 0.520853 BFGS: 94 17:03:09 -49.202312 0.524473 BFGS: 95 17:03:10 -49.229861 0.461341 BFGS: 96 17:03:11 -49.244957 0.362578 BFGS: 97 17:03:11 -49.254465 0.268718 BFGS: 98 17:03:12 -49.261181 0.182445 BFGS: 99 17:03:12 -49.267155 0.143792 BFGS: 100 17:03:13 -49.273217 0.138601 BFGS: 101 17:03:14 -49.279449 0.169971 BFGS: 102 17:03:14 -49.286107 0.220844 BFGS: 103 17:03:14 -49.295136 0.242876 BFGS: 104 17:03:15 -49.309418 0.334905 BFGS: 105 17:03:15 -49.333603 0.473372 BFGS: 106 17:03:16 -49.363630 0.597733 BFGS: 107 17:03:16 -49.399737 0.696109 BFGS: 108 17:03:17 -49.435799 0.775530 BFGS: 109 17:03:18 -49.482625 0.830422 BFGS: 110 17:03:18 -49.537985 0.870167 BFGS: 111 17:03:19 -49.595907 0.899194 BFGS: 112 17:03:19 -49.653116 0.921874 BFGS: 113 17:03:20 -49.709151 0.944297 BFGS: 114 17:03:20 -49.765460 0.969970 BFGS: 115 17:03:21 -49.828556 1.059869 BFGS: 116 17:03:21 -49.919298 1.143833 BFGS: 117 17:03:22 -49.999784 1.162060 BFGS: 118 17:03:22 -50.158711 1.340527 BFGS: 119 17:03:22 -50.340007 1.509803 BFGS: 120 17:03:23 -50.555334 1.689742 BFGS: 121 17:03:23 -50.811098 1.883561 BFGS: 122 17:03:24 -51.117943 2.096751 BFGS: 123 17:03:24 -51.492495 2.339011 BFGS: 124 17:03:25 -51.960898 2.616027 BFGS: 125 17:03:25 -52.564623 2.942456 BFGS: 126 17:03:26 -53.367779 3.335311 BFGS: 127 17:03:26 -54.464738 3.819197 BFGS: 128 17:03:27 -55.983554 4.419346 BFGS: 129 17:03:28 -58.075656 5.482360 BFGS: 130 17:03:28 -60.912435 7.437423 BFGS: 131 17:03:29 -64.665925 9.874117 BFGS: 132 17:03:29 -69.480097 12.480122 BFGS: 133 17:03:29 -74.608295 13.997845 BFGS: 134 17:03:29 -78.624136 13.085412 BFGS: 135 17:03:30 -80.632989 21.824182 BFGS: 136 17:03:30 -82.825893 6.019717 BFGS: 137 17:03:30 -83.153219 4.909458 BFGS: 138 17:03:31 -83.406622 4.536052 BFGS: 139 17:03:31 -83.617935 4.266096 BFGS: 140 17:03:31 -83.807559 4.054045 BFGS: 141 17:03:32 -83.986986 3.878287 BFGS: 142 17:03:32 -84.160879 3.725932 BFGS: 143 17:03:32 -84.331667 3.589764 BFGS: 144 17:03:33 -84.500635 3.465110 BFGS: 145 17:03:33 -84.668483 3.348837 BFGS: 146 17:03:34 -84.835661 3.238684 BFGS: 147 17:03:34 -85.002479 3.136263 BFGS: 148 17:03:34 -85.167151 3.037425 BFGS: 149 17:03:34 -85.332884 2.939635 BFGS: 150 17:03:35 -85.498381 2.843230 BFGS: 151 17:03:35 -85.664015 2.748166 BFGS: 152 17:03:35 -85.829521 2.655669 BFGS: 153 17:03:36 -85.994550 2.563669 BFGS: 154 17:03:36 -86.159152 2.472197 BFGS: 155 17:03:37 -86.323611 2.382733 BFGS: 156 17:03:37 -86.487385 2.292947 BFGS: 157 17:03:37 -86.650773 2.204349 BFGS: 158 17:03:38 -86.813282 2.117320 BFGS: 159 17:03:38 -86.975161 2.029346 BFGS: 160 17:03:39 -87.136302 1.941862 BFGS: 161 17:03:39 -87.296560 1.856175 BFGS: 162 17:03:40 -87.455572 1.770159 BFGS: 163 17:03:40 -87.613498 1.829111 BFGS: 164 17:03:41 -87.770111 1.912271 BFGS: 165 17:03:41 -87.925319 1.989873 BFGS: 166 17:03:42 -88.078929 2.061638 BFGS: 167 17:03:42 -88.230842 2.127612 BFGS: 168 17:03:43 -88.380911 2.187688 BFGS: 169 17:03:44 -88.528984 2.241815 BFGS: 170 17:03:44 -88.674895 2.289946 BFGS: 171 17:03:45 -88.818780 2.332449 BFGS: 172 17:03:46 -88.959994 2.369014 BFGS: 173 17:03:46 -89.098903 2.399910 BFGS: 174 17:03:47 -89.235096 2.424662 BFGS: 175 17:03:47 -89.368574 2.444305 BFGS: 176 17:03:48 -89.499510 2.458167 BFGS: 177 17:03:48 -89.627422 2.466638 BFGS: 178 17:03:49 -89.752670 2.470512 BFGS: 179 17:03:49 -89.874988 2.469288 BFGS: 180 17:03:50 -89.994373 2.463019 BFGS: 181 17:03:50 -90.110771 2.451627 BFGS: 182 17:03:51 -90.223855 2.434368 BFGS: 183 17:03:51 -90.334196 2.412272 BFGS: 184 17:03:52 -90.441931 2.385489 BFGS: 185 17:03:52 -90.546485 2.352425 BFGS: 186 17:03:53 -90.647964 2.313195 BFGS: 187 17:03:53 -90.746786 2.267679 BFGS: 188 17:03:54 -90.843077 2.215407 BFGS: 189 17:03:54 -90.936785 2.156318 BFGS: 190 17:03:55 -91.027833 2.089312 BFGS: 191 17:03:55 -91.116434 2.014546 BFGS: 192 17:03:56 -91.202747 1.932108 BFGS: 193 17:03:57 -91.287042 1.841557 BFGS: 194 17:03:57 -91.369278 1.745216 BFGS: 195 17:03:58 -91.449560 1.644199 BFGS: 196 17:03:58 -91.527576 1.527220 BFGS: 197 17:03:59 -91.604403 1.416143 BFGS: 198 17:03:59 -91.679856 1.302464 BFGS: 199 17:04:00 -91.753694 1.186979 BFGS: 200 17:04:00 -91.826081 1.073266 BFGS: 201 17:04:01 -91.897211 0.956843 BFGS: 202 17:04:01 -91.967089 0.839978 BFGS: 203 17:04:01 -92.035691 0.735799 BFGS: 204 17:04:02 -92.102782 0.708357 BFGS: 205 17:04:02 -92.168494 0.696146 BFGS: 206 17:04:02 -92.232794 0.683878 BFGS: 207 17:04:03 -92.295766 0.671403 BFGS: 208 17:04:03 -92.357495 0.658315 BFGS: 209 17:04:03 -92.417769 0.646359 BFGS: 210 17:04:04 -92.476980 0.633887 BFGS: 211 17:04:04 -92.535104 0.621190 BFGS: 212 17:04:05 -92.593163 0.610391 BFGS: 213 17:04:05 -92.650302 0.634161 BFGS: 214 17:04:05 -92.707192 0.663695 BFGS: 215 17:04:06 -92.763363 0.696273 BFGS: 216 17:04:06 -92.818861 0.725171 BFGS: 217 17:04:06 -92.873636 0.757229 BFGS: 218 17:04:07 -92.927437 0.784470 BFGS: 219 17:04:07 -92.980621 0.807329 BFGS: 220 17:04:07 -93.032937 0.830465 BFGS: 221 17:04:08 -93.084487 0.849954 BFGS: 222 17:04:08 -93.135145 0.868441 BFGS: 223 17:04:08 -93.185140 0.882270 BFGS: 224 17:04:09 -93.235020 0.897071 BFGS: 225 17:04:09 -93.283400 0.916409 BFGS: 226 17:04:10 -93.331553 0.915130 BFGS: 227 17:04:10 -93.378101 0.931692 BFGS: 228 17:04:10 -93.424427 0.922404 BFGS: 229 17:04:11 -93.469029 0.935238 BFGS: 230 17:04:11 -93.513421 0.918530 BFGS: 231 17:04:11 -93.556012 0.925998 BFGS: 232 17:04:12 -93.598206 0.903607 BFGS: 233 17:04:12 -93.638498 0.903928 BFGS: 234 17:04:12 -93.678181 0.875798 BFGS: 235 17:04:13 -93.715939 0.866090 BFGS: 236 17:04:13 -93.752681 0.832674 BFGS: 237 17:04:13 -93.787492 0.813660 BFGS: 238 17:04:14 -93.820967 0.772604 BFGS: 239 17:04:14 -93.852275 0.744921 BFGS: 240 17:04:14 -93.881852 0.694306 BFGS: 241 17:04:15 -93.908961 0.658210 BFGS: 242 17:04:15 -93.934027 0.595645 BFGS: 243 17:04:15 -93.956241 0.552688 BFGS: 244 17:04:16 -93.976133 0.477107 BFGS: 245 17:04:16 -93.992925 0.443655 BFGS: 246 17:04:16 -94.006975 0.358768 BFGS: 247 17:04:17 -94.017394 0.362310 BFGS: 248 17:04:17 -94.024628 0.229993 BFGS: 249 17:04:17 -94.027966 0.299168 BFGS: 250 17:04:18 -94.029595 0.147401 BFGS: 251 17:04:18 -94.033489 0.143559 BFGS: 252 17:04:18 -94.044626 0.262380 BFGS: 253 17:04:19 -94.049880 0.206107 BFGS: 254 17:04:19 -94.054411 0.137128 BFGS: 255 17:04:19 -94.058557 0.135573 BFGS: 256 17:04:19 -94.063598 0.235177 BFGS: 257 17:04:20 -94.068608 0.307604 BFGS: 258 17:04:20 -94.072082 0.301772 BFGS: 259 17:04:21 -94.073296 0.267303 BFGS: 260 17:04:21 -94.073973 0.250317 BFGS: 261 17:04:21 -94.074679 0.249813 BFGS: 262 17:04:22 -94.075351 0.273789 BFGS: 263 17:04:22 -94.075914 0.307580 BFGS: 264 17:04:22 -94.076521 0.334296 BFGS: 265 17:04:23 -94.077522 0.352368 BFGS: 266 17:04:23 -94.079398 0.356140 BFGS: 267 17:04:23 -94.083216 0.368801 BFGS: 268 17:04:24 -94.091237 0.406452 BFGS: 269 17:04:24 -94.102233 0.455636 BFGS: 270 17:04:25 -94.114633 0.531076 BFGS: 271 17:04:25 -94.127917 0.558672 BFGS: 272 17:04:25 -94.143133 0.591481 BFGS: 273 17:04:26 -94.159278 0.626660 BFGS: 274 17:04:26 -94.175969 0.604389 BFGS: 275 17:04:27 -94.193437 0.637328 BFGS: 276 17:04:27 -94.210605 0.564527 BFGS: 277 17:04:27 -94.227241 0.649555 BFGS: 278 17:04:28 -94.243000 0.540424 BFGS: 279 17:04:28 -94.256576 0.593361 BFGS: 280 17:04:29 -94.269452 0.477903 BFGS: 281 17:04:29 -94.279059 0.512125 BFGS: 282 17:04:29 -94.286948 0.341207 BFGS: 283 17:04:30 -94.291246 0.460824 BFGS: 284 17:04:30 -94.295467 0.286083 BFGS: 285 17:04:30 -94.304197 0.296751 BFGS: 286 17:04:31 -94.341851 0.321757 BFGS: 287 17:04:31 -94.399212 0.512860 BFGS: 288 17:04:31 -94.425315 0.431722 BFGS: 289 17:04:31 -94.454686 0.461841 BFGS: 290 17:04:31 -94.481630 0.475048 BFGS: 291 17:04:32 -94.507417 0.452962 BFGS: 292 17:04:32 -94.531019 0.447234 BFGS: 293 17:04:32 -94.552458 0.380976 BFGS: 294 17:04:33 -94.570936 0.403281 BFGS: 295 17:04:33 -94.587064 0.287159 BFGS: 296 17:04:34 -94.600563 0.361711 BFGS: 297 17:04:34 -94.612202 0.211083 BFGS: 298 17:04:34 -94.621830 0.247432 BFGS: 299 17:04:34 -94.629926 0.196962 BFGS: 300 17:04:35 -94.636889 0.203227 BFGS: 301 17:04:35 -94.642863 0.185819 BFGS: 302 17:04:35 -94.647867 0.188496 BFGS: 303 17:04:36 -94.651995 0.175527 BFGS: 304 17:04:36 -94.655360 0.178411 BFGS: 305 17:04:36 -94.658724 0.156178 BFGS: 306 17:04:36 -94.661072 0.194502 BFGS: 307 17:04:37 -94.662375 0.085242 BFGS: 308 17:04:37 -94.663355 0.223591 BFGS: 309 17:04:37 -94.663735 0.083745 BFGS: 310 17:04:38 -94.664726 0.024494 BFGS: 311 17:04:38 -94.665207 0.026593 BFGS: 312 17:04:38 -94.665406 0.017535 BFGS: 313 17:04:39 -94.665436 0.009702 BFGS: 314 17:04:39 -94.665453 0.012099 BFGS: 315 17:04:39 -94.665463 0.014633 BFGS: 316 17:04:39 -94.665467 0.014544 BFGS: 317 17:04:40 -94.665469 0.013155 BFGS: 318 17:04:40 -94.665470 0.011920 BFGS: 319 17:04:40 -94.665470 0.011127 BFGS: 320 17:04:41 -94.665470 0.010901 BFGS: 321 17:04:41 -94.665471 0.011107 BFGS: 322 17:04:41 -94.665471 0.011557 BFGS: 323 17:04:42 -94.665471 0.011992 BFGS: 324 17:04:42 -94.665471 0.012392 BFGS: 325 17:04:42 -94.665471 0.012617 BFGS: 326 17:04:43 -94.665471 0.012854 BFGS: 327 17:04:43 -94.665471 0.012876 BFGS: 328 17:04:43 -94.665471 0.012979 BFGS: 329 17:04:44 -94.665471 0.013034 BFGS: 330 17:04:44 -94.665471 0.013133 BFGS: 331 17:04:45 -94.665471 0.013245 BFGS: 332 17:04:45 -94.665471 0.013400 BFGS: 333 17:04:46 -94.665471 0.013591 BFGS: 334 17:04:46 -94.665472 0.013796 BFGS: 335 17:04:46 -94.665474 0.013894 BFGS: 336 17:04:47 -94.665478 0.013516 BFGS: 337 17:04:47 -94.665487 0.011831 BFGS: 338 17:04:47 -94.665500 0.007953 BFGS: 339 17:04:48 -94.665511 0.004344 BFGS: 340 17:04:48 -94.665514 0.001255 BFGS: 341 17:04:48 -94.665514 0.000342 BFGS: 342 17:04:48 -94.665514 0.000030 BFGS: 343 17:04:49 -94.665514 0.000012 BFGS: 344 17:04:49 -94.665514 0.000003 BFGS: 345 17:04:49 -94.665514 0.000001 BFGS: 346 17:04:50 -94.665514 0.000000 BFGS: 347 17:04:50 -94.665514 0.000000 BFGS: 348 17:04:50 -94.665514 0.000000 Minimization converged after 348 steps. Maximum force component: 6.617987362190223e-09 eV/Angstrom Maximum stress component: 5.482469322595644e-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([[4.329196600467678, -2.484071707602218e-34, 0.0], [3.2727782853681893e-34, 5.245594539083054, 0.0], [0.0, 0.0, 4.089165239080655]]) forces = [[ 4.55021161e-09 6.61798736e-09 6.36887781e-09] [-4.55021161e-09 -6.61798736e-09 6.36887781e-09] [-4.55021161e-09 6.61798736e-09 -6.36887781e-09] [ 4.55021161e-09 -6.61798736e-09 -6.36887781e-09] [-4.55021161e-09 -6.61798736e-09 -6.36887781e-09] [ 4.55021161e-09 6.61798736e-09 -6.36887781e-09] [ 4.55021161e-09 -6.61798736e-09 6.36887781e-09] [-4.55021161e-09 6.61798736e-09 6.36887781e-09] [ 5.59426634e-09 5.47334112e-09 -5.90589498e-09] [-5.59426634e-09 -5.47334112e-09 -5.90589498e-09] [-5.59426634e-09 5.47334112e-09 5.90589498e-09] [ 5.59426634e-09 -5.47334112e-09 5.90589498e-09] [-5.59426634e-09 -5.47334112e-09 5.90589498e-09] [ 5.59426634e-09 5.47334112e-09 5.90589498e-09] [ 5.59426634e-09 -5.47334112e-09 -5.90589498e-09] [-5.59426634e-09 5.47334112e-09 -5.90589498e-09] [-1.51410702e-09 1.12600973e-09 3.17105217e-10] [ 1.51410702e-09 -1.12600973e-09 3.17105217e-10] [ 1.51410702e-09 1.12600973e-09 -3.17105217e-10] [-1.51410702e-09 -1.12600973e-09 -3.17105217e-10] [ 1.51410702e-09 -1.12600973e-09 -3.17105217e-10] [-1.51410702e-09 1.12600973e-09 -3.17105217e-10] [-1.51410702e-09 -1.12600973e-09 3.17105217e-10] [ 1.51410702e-09 1.12600973e-09 3.17105217e-10]] stress = [ 5.48246932e-10 4.59981270e-10 3.58255659e-10 0.00000000e+00 0.00000000e+00 -4.34218597e-33] energy per atom = -3.944396436344745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0