element(s): ['Mg', 'Zn'] AFLOW prototype label: AB_oI48_44_6c_abc2de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'y10', 'z10', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.8808', '0.29504832', '0.512986', '0.82579707', '0.33061191', '0.40893489', '0.33261187', '0.90747434', '0.33403107', '0.65742445', '0.66652847', '0.15862064', '0.66657367', '0.87636701', '0.99926313', '0.37362123', '0.00059122686', '0.75205878', '0.17185332', '0.25831799', '0.089108151', '0.7578478', '0.58437782', '0.74847228', '0.2417874', '0.41342839'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[4.0893489e-01 0.0000000e+00 3.3261187e-01] [9.0747434e-01 0.0000000e+00 3.3403107e-01] [6.5742445e-01 0.0000000e+00 6.6652847e-01] [1.5862064e-01 0.0000000e+00 6.6657367e-01] [8.7636701e-01 0.0000000e+00 9.9926313e-01] [3.7362123e-01 0.0000000e+00 5.9122686e-04] [0.0000000e+00 0.0000000e+00 8.2579707e-01] [0.0000000e+00 5.0000000e-01 3.3061191e-01] [7.5205878e-01 0.0000000e+00 1.7185332e-01] [0.0000000e+00 2.5831799e-01 8.9108151e-02] [0.0000000e+00 7.5784780e-01 5.8437782e-01] [2.4847228e-01 7.4178740e-01 9.1342839e-01]] spacegroup = 44 cell = [[17.8808, 0, 0], [0, 5.2757, 0], [0, 0, 9.1726]] ========================================= Step Time Energy fmax BFGS: 0 11:00:38 -33.454222 0.971636 BFGS: 1 11:00:38 -33.495300 0.972801 BFGS: 2 11:00:38 -33.642562 0.976709 BFGS: 3 11:00:38 -33.788941 0.980233 BFGS: 4 11:00:38 -33.934461 0.983390 BFGS: 5 11:00:38 -34.079134 0.986197 BFGS: 6 11:00:38 -34.222967 0.988665 BFGS: 7 11:00:39 -34.365963 0.990804 BFGS: 8 11:00:39 -34.508119 0.992716 BFGS: 9 11:00:39 -34.649434 0.994279 BFGS: 10 11:00:39 -34.789894 0.995530 BFGS: 11 11:00:39 -34.929501 0.996488 BFGS: 12 11:00:39 -35.068241 0.997190 BFGS: 13 11:00:39 -35.206116 0.997794 BFGS: 14 11:00:39 -35.343123 0.997931 BFGS: 15 11:00:39 -35.479260 0.997843 BFGS: 16 11:00:39 -35.614528 0.997514 BFGS: 17 11:00:40 -35.748932 0.996912 BFGS: 18 11:00:40 -35.882499 0.996163 BFGS: 19 11:00:40 -36.015256 0.995038 BFGS: 20 11:00:40 -36.147201 0.993869 BFGS: 21 11:00:40 -36.278357 0.992415 BFGS: 22 11:00:40 -36.408752 0.990784 BFGS: 23 11:00:40 -36.538420 0.989071 BFGS: 24 11:00:40 -36.667382 0.987053 BFGS: 25 11:00:40 -36.795671 0.984777 BFGS: 26 11:00:40 -36.923338 0.982449 BFGS: 27 11:00:40 -37.050430 0.980007 BFGS: 28 11:00:40 -37.176964 0.977497 BFGS: 29 11:00:40 -37.302964 0.974724 BFGS: 30 11:00:40 -37.428472 0.971951 BFGS: 31 11:00:40 -37.553532 0.968817 BFGS: 32 11:00:40 -37.678187 0.965709 BFGS: 33 11:00:41 -37.802474 0.962694 BFGS: 34 11:00:41 -37.926396 0.959494 BFGS: 35 11:00:41 -38.050003 0.956277 BFGS: 36 11:00:41 -38.173329 0.952886 BFGS: 37 11:00:41 -38.296366 0.949324 BFGS: 38 11:00:41 -38.419130 0.945476 BFGS: 39 11:00:41 -38.541629 0.941495 BFGS: 40 11:00:41 -38.663878 0.937419 BFGS: 41 11:00:41 -38.785891 0.933251 BFGS: 42 11:00:41 -38.907679 0.928990 BFGS: 43 11:00:41 -39.029252 0.924637 BFGS: 44 11:00:41 -39.150616 0.920190 BFGS: 45 11:00:41 -39.271774 0.915648 BFGS: 46 11:00:42 -39.392731 0.911035 BFGS: 47 11:00:42 -39.513492 0.906347 BFGS: 48 11:00:42 -39.634056 0.901510 BFGS: 49 11:00:42 -39.754426 0.896717 BFGS: 50 11:00:42 -39.874613 0.892291 BFGS: 51 11:00:42 -39.994574 0.887775 BFGS: 52 11:00:42 -40.114290 0.882503 BFGS: 53 11:00:42 -40.233741 0.877111 BFGS: 54 11:00:42 -40.352910 0.871593 BFGS: 55 11:00:42 -40.471785 0.866167 BFGS: 56 11:00:42 -40.590332 0.860517 BFGS: 57 11:00:42 -40.708534 0.854594 BFGS: 58 11:00:43 -40.826370 0.848515 BFGS: 59 11:00:43 -40.943808 0.842370 BFGS: 60 11:00:43 -41.060822 0.836103 BFGS: 61 11:00:43 -41.177375 0.829754 BFGS: 62 11:00:43 -41.293440 0.823007 BFGS: 63 11:00:43 -41.408982 0.816154 BFGS: 64 11:00:43 -41.523949 0.809235 BFGS: 65 11:00:43 -41.638305 0.801884 BFGS: 66 11:00:43 -41.751990 0.794314 BFGS: 67 11:00:43 -41.864958 0.786515 BFGS: 68 11:00:44 -41.977161 0.778487 BFGS: 69 11:00:44 -42.088553 0.770196 BFGS: 70 11:00:44 -42.199075 0.761642 BFGS: 71 11:00:44 -42.308673 0.752826 BFGS: 72 11:00:44 -42.417303 0.743722 BFGS: 73 11:00:44 -42.524898 0.734331 BFGS: 74 11:00:44 -42.631411 0.724627 BFGS: 75 11:00:44 -42.736781 0.714589 BFGS: 76 11:00:44 -42.840918 0.704197 BFGS: 77 11:00:45 -42.943754 0.693495 BFGS: 78 11:00:45 -43.045219 0.684254 BFGS: 79 11:00:45 -43.145245 0.677615 BFGS: 80 11:00:45 -43.243770 0.670239 BFGS: 81 11:00:45 -43.340697 0.661868 BFGS: 82 11:00:45 -43.435960 0.652599 BFGS: 83 11:00:45 -43.529512 0.642279 BFGS: 84 11:00:45 -43.621264 0.631144 BFGS: 85 11:00:45 -43.711131 0.619210 BFGS: 86 11:00:45 -43.799049 0.606330 BFGS: 87 11:00:45 -43.884891 0.592511 BFGS: 88 11:00:46 -43.968536 0.577690 BFGS: 89 11:00:46 -44.049898 0.561857 BFGS: 90 11:00:46 -44.128871 0.544997 BFGS: 91 11:00:46 -44.205365 0.527088 BFGS: 92 11:00:46 -44.279288 0.508123 BFGS: 93 11:00:46 -44.350564 0.488174 BFGS: 94 11:00:46 -44.419086 0.467323 BFGS: 95 11:00:46 -44.484733 0.445020 BFGS: 96 11:00:46 -44.547398 0.421773 BFGS: 97 11:00:46 -44.606977 0.397427 BFGS: 98 11:00:47 -44.663372 0.372050 BFGS: 99 11:00:47 -44.716515 0.345486 BFGS: 100 11:00:47 -44.766285 0.320245 BFGS: 101 11:00:47 -44.812573 0.296517 BFGS: 102 11:00:47 -44.855282 0.272175 BFGS: 103 11:00:47 -44.894307 0.246968 BFGS: 104 11:00:47 -44.929563 0.220921 BFGS: 105 11:00:47 -44.960971 0.194114 BFGS: 106 11:00:47 -44.988467 0.166545 BFGS: 107 11:00:47 -45.012002 0.138219 BFGS: 108 11:00:47 -45.031556 0.130272 BFGS: 109 11:00:47 -45.047160 0.125581 BFGS: 110 11:00:48 -45.058938 0.119454 BFGS: 111 11:00:48 -45.067230 0.111215 BFGS: 112 11:00:48 -45.073039 0.099118 BFGS: 113 11:00:48 -45.077687 0.087249 BFGS: 114 11:00:48 -45.089245 0.083861 BFGS: 115 11:00:48 -45.100637 0.061401 BFGS: 116 11:00:48 -45.106592 0.036619 BFGS: 117 11:00:48 -45.107618 0.041567 BFGS: 118 11:00:48 -45.107868 0.035891 BFGS: 119 11:00:48 -45.108123 0.026322 BFGS: 120 11:00:48 -45.108396 0.021239 BFGS: 121 11:00:48 -45.108571 0.019638 BFGS: 122 11:00:48 -45.108632 0.017421 BFGS: 123 11:00:48 -45.108661 0.016105 BFGS: 124 11:00:48 -45.108706 0.014789 BFGS: 125 11:00:48 -45.108780 0.015508 BFGS: 126 11:00:48 -45.108888 0.026372 BFGS: 127 11:00:49 -45.109017 0.033075 BFGS: 128 11:00:49 -45.109160 0.031398 BFGS: 129 11:00:49 -45.109309 0.020720 BFGS: 130 11:00:49 -45.109433 0.010796 BFGS: 131 11:00:49 -45.109500 0.008360 BFGS: 132 11:00:49 -45.109528 0.008233 BFGS: 133 11:00:49 -45.109546 0.006724 BFGS: 134 11:00:49 -45.109572 0.006330 BFGS: 135 11:00:49 -45.109608 0.008924 BFGS: 136 11:00:49 -45.109650 0.010728 BFGS: 137 11:00:49 -45.109688 0.008821 BFGS: 138 11:00:49 -45.109715 0.005570 BFGS: 139 11:00:49 -45.109731 0.005254 BFGS: 140 11:00:49 -45.109739 0.004693 BFGS: 141 11:00:49 -45.109747 0.004179 BFGS: 142 11:00:49 -45.109760 0.004419 BFGS: 143 11:00:49 -45.109782 0.004676 BFGS: 144 11:00:49 -45.109812 0.005484 BFGS: 145 11:00:50 -45.109838 0.004627 BFGS: 146 11:00:50 -45.109851 0.003722 BFGS: 147 11:00:50 -45.109858 0.003214 BFGS: 148 11:00:50 -45.109865 0.002399 BFGS: 149 11:00:50 -45.109871 0.002358 BFGS: 150 11:00:50 -45.109874 0.001821 BFGS: 151 11:00:50 -45.109876 0.001704 BFGS: 152 11:00:50 -45.109877 0.001579 BFGS: 153 11:00:50 -45.109878 0.001571 BFGS: 154 11:00:50 -45.109880 0.001859 BFGS: 155 11:00:50 -45.109881 0.001670 BFGS: 156 11:00:50 -45.109882 0.001006 BFGS: 157 11:00:50 -45.109882 0.000651 BFGS: 158 11:00:50 -45.109882 0.000848 BFGS: 159 11:00:51 -45.109882 0.000837 BFGS: 160 11:00:51 -45.109882 0.000568 BFGS: 161 11:00:51 -45.109883 0.000231 BFGS: 162 11:00:51 -45.109883 0.000177 BFGS: 163 11:00:51 -45.109883 0.000159 BFGS: 164 11:00:51 -45.109883 0.000149 BFGS: 165 11:00:51 -45.109883 0.000151 BFGS: 166 11:00:51 -45.109883 0.000216 BFGS: 167 11:00:51 -45.109883 0.000221 BFGS: 168 11:00:51 -45.109883 0.000171 BFGS: 169 11:00:51 -45.109883 0.000112 BFGS: 170 11:00:51 -45.109883 0.000073 BFGS: 171 11:00:52 -45.109883 0.000077 BFGS: 172 11:00:52 -45.109883 0.000080 BFGS: 173 11:00:52 -45.109883 0.000083 BFGS: 174 11:00:52 -45.109883 0.000084 BFGS: 175 11:00:52 -45.109883 0.000100 BFGS: 176 11:00:52 -45.109883 0.000089 BFGS: 177 11:00:52 -45.109883 0.000059 BFGS: 178 11:00:52 -45.109883 0.000055 BFGS: 179 11:00:52 -45.109883 0.000054 BFGS: 180 11:00:52 -45.109883 0.000052 BFGS: 181 11:00:52 -45.109883 0.000077 BFGS: 182 11:00:52 -45.109883 0.000082 BFGS: 183 11:00:52 -45.109883 0.000061 BFGS: 184 11:00:52 -45.109883 0.000056 BFGS: 185 11:00:53 -45.109883 0.000054 BFGS: 186 11:00:53 -45.109883 0.000059 BFGS: 187 11:00:53 -45.109883 0.000060 BFGS: 188 11:00:53 -45.109883 0.000050 BFGS: 189 11:00:53 -45.109883 0.000052 BFGS: 190 11:00:53 -45.109883 0.000039 BFGS: 191 11:00:53 -45.109883 0.000020 BFGS: 192 11:00:53 -45.109883 0.000009 BFGS: 193 11:00:53 -45.109883 0.000008 BFGS: 194 11:00:53 -45.109883 0.000009 BFGS: 195 11:00:53 -45.109883 0.000013 BFGS: 196 11:00:53 -45.109883 0.000015 BFGS: 197 11:00:53 -45.109883 0.000009 BFGS: 198 11:00:53 -45.109883 0.000003 BFGS: 199 11:00:53 -45.109883 0.000001 BFGS: 200 11:00:53 -45.109883 0.000001 BFGS: 201 11:00:53 -45.109883 0.000001 BFGS: 202 11:00:53 -45.109883 0.000001 BFGS: 203 11:00:53 -45.109883 0.000002 BFGS: 204 11:00:53 -45.109883 0.000002 BFGS: 205 11:00:54 -45.109883 0.000002 BFGS: 206 11:00:54 -45.109883 0.000001 BFGS: 207 11:00:54 -45.109883 0.000000 BFGS: 208 11:00:54 -45.109883 0.000000 BFGS: 209 11:00:54 -45.109883 0.000000 BFGS: 210 11:00:54 -45.109883 0.000000 BFGS: 211 11:00:54 -45.109883 0.000000 BFGS: 212 11:00:54 -45.109883 0.000000 BFGS: 213 11:00:54 -45.109883 0.000000 BFGS: 214 11:00:54 -45.109883 0.000000 BFGS: 215 11:00:54 -45.109883 0.000000 BFGS: 216 11:00:54 -45.109883 0.000000 BFGS: 217 11:00:54 -45.109883 0.000000 BFGS: 218 11:00:54 -45.109883 0.000000 BFGS: 219 11:00:54 -45.109883 0.000000 BFGS: 220 11:00:54 -45.109883 0.000000 BFGS: 221 11:00:54 -45.109883 0.000000 BFGS: 222 11:00:54 -45.109883 0.000000 BFGS: 223 11:00:54 -45.109883 0.000000 BFGS: 224 11:00:54 -45.109883 0.000000 BFGS: 225 11:00:54 -45.109883 0.000000 BFGS: 226 11:00:54 -45.109883 0.000000 BFGS: 227 11:00:55 -45.109883 0.000000 BFGS: 228 11:00:55 -45.109883 0.000000 BFGS: 229 11:00:55 -45.109883 0.000000 BFGS: 230 11:00:55 -45.109883 0.000000 BFGS: 231 11:00:55 -45.109883 0.000000 BFGS: 232 11:00:55 -45.109883 0.000000 BFGS: 233 11:00:55 -45.109883 0.000000 BFGS: 234 11:00:55 -45.109883 0.000000 BFGS: 235 11:00:55 -45.109883 0.000000 BFGS: 236 11:00:55 -45.109883 0.000000 BFGS: 237 11:00:55 -45.109883 0.000000 BFGS: 238 11:00:55 -45.109883 0.000000 BFGS: 239 11:00:55 -45.109883 0.000000 BFGS: 240 11:00:56 -45.109883 0.000000 BFGS: 241 11:00:56 -45.109883 0.000000 BFGS: 242 11:00:56 -45.109883 0.000000 BFGS: 243 11:00:56 -45.109883 0.000000 BFGS: 244 11:00:56 -45.109883 0.000000 BFGS: 245 11:00:56 -45.109883 0.000000 BFGS: 246 11:00:56 -45.109883 0.000000 BFGS: 247 11:00:56 -45.109883 0.000000 BFGS: 248 11:00:56 -45.109883 0.000000 BFGS: 249 11:00:56 -45.109883 0.000000 BFGS: 250 11:00:56 -45.109883 0.000000 BFGS: 251 11:00:56 -45.109883 0.000000 BFGS: 252 11:00:56 -45.109883 0.000000 BFGS: 253 11:00:56 -45.109883 0.000000 BFGS: 254 11:00:57 -45.109883 0.000000 BFGS: 255 11:00:57 -45.109883 0.000000 BFGS: 256 11:00:57 -45.109883 0.000000 BFGS: 257 11:00:57 -45.109883 0.000000 BFGS: 258 11:00:57 -45.109883 0.000000 BFGS: 259 11:00:57 -45.109883 0.000000 BFGS: 260 11:00:57 -45.109883 0.000000 BFGS: 261 11:00:57 -45.109883 0.000000 BFGS: 262 11:00:57 -45.109883 0.000000 BFGS: 263 11:00:57 -45.109883 0.000000 BFGS: 264 11:00:57 -45.109883 0.000000 BFGS: 265 11:00:57 -45.109883 0.000000 BFGS: 266 11:00:57 -45.109883 0.000000 BFGS: 267 11:00:57 -45.109883 0.000000 BFGS: 268 11:00:57 -45.109883 0.000000 BFGS: 269 11:00:57 -45.109883 0.000000 BFGS: 270 11:00:58 -45.109883 0.000000 BFGS: 271 11:00:58 -45.109883 0.000000 BFGS: 272 11:00:58 -45.109883 0.000000 BFGS: 273 11:00:58 -45.109883 0.000000 BFGS: 274 11:00:58 -45.109883 0.000000 BFGS: 275 11:00:58 -45.109883 0.000000 BFGS: 276 11:00:58 -45.109883 0.000000 BFGS: 277 11:00:58 -45.109883 0.000000 BFGS: 278 11:00:58 -45.109883 0.000000 BFGS: 279 11:00:58 -45.109883 0.000000 BFGS: 280 11:00:58 -45.109883 0.000000 BFGS: 281 11:00:58 -45.109883 0.000000 BFGS: 282 11:00:58 -45.109883 0.000000 BFGS: 283 11:00:58 -45.109883 0.000000 BFGS: 284 11:00:59 -45.109883 0.000000 BFGS: 285 11:00:59 -45.109883 0.000000 BFGS: 286 11:00:59 -45.109883 0.000000 BFGS: 287 11:00:59 -45.109883 0.000000 BFGS: 288 11:00:59 -45.109883 0.000000 BFGS: 289 11:00:59 -45.109883 0.000000 BFGS: 290 11:00:59 -45.109883 0.000000 BFGS: 291 11:00:59 -45.109883 0.000000 BFGS: 292 11:00:59 -45.109883 0.000000 BFGS: 293 11:00:59 -45.109883 0.000000 BFGS: 294 11:00:59 -45.109883 0.000000 BFGS: 295 11:00:59 -45.109883 0.000000 BFGS: 296 11:00:59 -45.109883 0.000000 BFGS: 297 11:00:59 -45.109883 0.000000 BFGS: 298 11:00:59 -45.109883 0.000000 BFGS: 299 11:01:00 -45.109883 0.000000 BFGS: 300 11:01:00 -45.109883 0.000000 BFGS: 301 11:01:00 -45.109883 0.000000 BFGS: 302 11:01:00 -45.109883 0.000000 BFGS: 303 11:01:00 -45.109883 0.000000 BFGS: 304 11:01:00 -45.109883 0.000000 BFGS: 305 11:01:00 -45.109883 0.000000 BFGS: 306 11:01:00 -45.109883 0.000000 BFGS: 307 11:01:00 -45.109883 0.000000 BFGS: 308 11:01:00 -45.109883 0.000000 BFGS: 309 11:01:00 -45.109883 0.000000 BFGS: 310 11:01:00 -45.109883 0.000000 BFGS: 311 11:01:00 -45.109883 0.000000 BFGS: 312 11:01:01 -45.109883 0.000000 BFGS: 313 11:01:01 -45.109883 0.000000 BFGS: 314 11:01:01 -45.109883 0.000000 BFGS: 315 11:01:01 -45.109883 0.000000 BFGS: 316 11:01:01 -45.109883 0.000000 BFGS: 317 11:01:01 -45.109883 0.000000 BFGS: 318 11:01:01 -45.109883 0.000000 BFGS: 319 11:01:01 -45.109883 0.000000 BFGS: 320 11:01:01 -45.109883 0.000000 BFGS: 321 11:01:01 -45.109883 0.000000 BFGS: 322 11:01:01 -45.109883 0.000000 BFGS: 323 11:01:01 -45.109883 0.000000 BFGS: 324 11:01:01 -45.109883 0.000000 BFGS: 325 11:01:01 -45.109883 0.000000 BFGS: 326 11:01:01 -45.109883 0.000000 BFGS: 327 11:01:02 -45.109883 0.000000 BFGS: 328 11:01:02 -45.109883 0.000000 BFGS: 329 11:01:02 -45.109883 0.000000 BFGS: 330 11:01:02 -45.109883 0.000000 BFGS: 331 11:01:02 -45.109883 0.000000 BFGS: 332 11:01:02 -45.109883 0.000000 BFGS: 333 11:01:02 -45.109883 0.000000 BFGS: 334 11:01:02 -45.109883 0.000000 BFGS: 335 11:01:02 -45.109883 0.000000 BFGS: 336 11:01:02 -45.109883 0.000000 BFGS: 337 11:01:02 -45.109883 0.000000 BFGS: 338 11:01:02 -45.109883 0.000000 BFGS: 339 11:01:02 -45.109883 0.000000 BFGS: 340 11:01:02 -45.109883 0.000000 BFGS: 341 11:01:03 -45.109883 0.000000 BFGS: 342 11:01:03 -45.109883 0.000000 Minimization converged after 342 steps. Maximum force component: 1.0635767056645534e-08 eV/Angstrom Maximum stress component: 1.2754530734726456e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.09979886e-01 2.10473545e-34 3.33333333e-01] [5.90020114e-01 0.00000000e+00 3.33333333e-01] [9.09979886e-01 5.00000000e-01 8.33333333e-01] [9.00201138e-02 5.00000000e-01 8.33333333e-01] [9.09979887e-01 0.00000000e+00 3.33333333e-01] [9.00201131e-02 0.00000000e+00 3.33333333e-01] [4.09979887e-01 5.00000000e-01 8.33333333e-01] [5.90020113e-01 5.00000000e-01 8.33333333e-01] [6.59979887e-01 0.00000000e+00 6.66666667e-01] [3.40020113e-01 0.00000000e+00 6.66666667e-01] [1.59979887e-01 5.00000000e-01 1.66666667e-01] [8.40020113e-01 5.00000000e-01 1.66666667e-01] [1.59979886e-01 0.00000000e+00 6.66666666e-01] [8.40020114e-01 0.00000000e+00 6.66666666e-01] [6.59979886e-01 5.00000000e-01 1.66666666e-01] [3.40020114e-01 5.00000000e-01 1.66666666e-01] [8.75000000e-01 0.00000000e+00 1.00000000e+00] [1.25000000e-01 0.00000000e+00 1.00000000e+00] [3.75000000e-01 5.00000000e-01 5.00000000e-01] [6.25000000e-01 5.00000000e-01 5.00000000e-01] [3.75000000e-01 6.20642812e-33 1.00000000e+00] [6.25000000e-01 0.00000000e+00 1.00000000e+00] [8.75000000e-01 5.00000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 8.30445605e-01] [5.00000000e-01 5.00000000e-01 3.30445605e-01] [1.00000000e+00 5.00000000e-01 3.30445605e-01] [5.00000000e-01 0.00000000e+00 8.30445605e-01] [7.50000000e-01 0.00000000e+00 1.69554395e-01] [2.50000000e-01 3.00500314e-33 1.69554395e-01] [2.50000000e-01 5.00000000e-01 6.69554395e-01] [7.50000000e-01 5.00000000e-01 6.69554395e-01] [1.00000000e+00 2.54331593e-01 8.47771977e-02] [1.00000000e+00 7.45668407e-01 8.47771977e-02] [5.00000000e-01 7.54331593e-01 5.84777198e-01] [5.00000000e-01 2.45668407e-01 5.84777198e-01] [1.00000000e+00 7.54331593e-01 5.84777198e-01] [1.00000000e+00 2.45668407e-01 5.84777198e-01] [5.00000000e-01 2.54331593e-01 8.47771978e-02] [5.00000000e-01 7.45668407e-01 8.47771978e-02] [2.50000000e-01 7.45668407e-01 9.15222802e-01] [7.50000000e-01 2.54331593e-01 9.15222802e-01] [2.50000000e-01 2.54331593e-01 9.15222802e-01] [7.50000000e-01 7.45668407e-01 9.15222802e-01] [7.50000000e-01 2.45668407e-01 4.15222802e-01] [2.50000000e-01 7.54331593e-01 4.15222802e-01] [7.50000000e-01 7.54331593e-01 4.15222802e-01] [2.50000000e-01 2.45668407e-01 4.15222802e-01]] cellpar = Cell([[16.1035874483356, 0.0, 0.0], [0.0, 4.676372403763877, -1.1303879840926193e-32], [0.0, 6.769030890924397e-32, 8.09971459776506]]) forces = [[ 9.91791505e-09 -4.07282282e-41 -4.87347495e-09] [-9.91791505e-09 -4.07282282e-41 -4.87347495e-09] [ 9.91791505e-09 -4.07282282e-41 -4.87347495e-09] [-9.91791505e-09 -4.07282282e-41 -4.87347495e-09] [-1.06357671e-08 1.16538748e-42 1.39448410e-10] [ 1.06357671e-08 1.16538748e-42 1.39448410e-10] [-1.06357671e-08 1.16538748e-42 1.39448410e-10] [ 1.06357671e-08 1.16538748e-42 1.39448410e-10] [-2.53200767e-09 -1.52905623e-41 -1.82964434e-09] [ 2.53200767e-09 -1.52905623e-41 -1.82964434e-09] [-2.53200767e-09 -1.52905623e-41 -1.82964434e-09] [ 2.53200767e-09 -1.52905623e-41 -1.82964434e-09] [ 2.03057414e-09 5.57597125e-41 6.67211842e-09] [-2.03057414e-09 5.57597125e-41 6.67211842e-09] [ 2.03057414e-09 5.57597125e-41 6.67211842e-09] [-2.03057414e-09 5.57597125e-41 6.67211842e-09] [ 1.24300881e-10 2.90064602e-41 3.47086684e-09] [-1.24300881e-10 2.90064602e-41 3.47086684e-09] [ 1.24300881e-10 2.90064602e-41 3.47086684e-09] [-1.24300881e-10 2.90064602e-41 3.47086684e-09] [ 3.99125668e-09 -3.00892954e-41 -3.60043718e-09] [-3.99125668e-09 -3.00892954e-41 -3.60043718e-09] [ 3.99125668e-09 -3.00892954e-41 -3.60043718e-09] [-3.99125668e-09 -3.00892954e-41 -3.60043718e-09] [ 0.00000000e+00 -3.32587559e-41 -3.97968978e-09] [ 0.00000000e+00 -3.32587559e-41 -3.97968978e-09] [ 0.00000000e+00 -5.02371108e-41 -6.01129270e-09] [ 0.00000000e+00 -5.02371108e-41 -6.01129270e-09] [-7.19016609e-09 3.44181242e-41 4.11841794e-09] [ 7.19016609e-09 3.44181242e-41 4.11841794e-09] [-7.19016609e-09 3.44181242e-41 4.11841794e-09] [ 7.19016609e-09 3.44181242e-41 4.11841794e-09] [ 0.00000000e+00 4.61027875e-10 -4.47245366e-09] [ 0.00000000e+00 -4.61027875e-10 -4.47245366e-09] [ 0.00000000e+00 4.61027875e-10 -4.47245366e-09] [ 0.00000000e+00 -4.61027875e-10 -4.47245366e-09] [ 0.00000000e+00 1.03195619e-09 -4.89721686e-09] [ 0.00000000e+00 -1.03195619e-09 -4.89721686e-09] [ 0.00000000e+00 1.03195619e-09 -4.89721686e-09] [ 0.00000000e+00 -1.03195619e-09 -4.89721686e-09] [ 1.30463786e-09 5.56230883e-11 5.13393335e-09] [-1.30463786e-09 -5.56230883e-11 5.13393335e-09] [ 1.30463786e-09 -5.56230883e-11 5.13393335e-09] [-1.30463786e-09 5.56230883e-11 5.13393335e-09] [ 1.30463786e-09 5.56230883e-11 5.13393335e-09] [-1.30463786e-09 -5.56230883e-11 5.13393335e-09] [ 1.30463786e-09 -5.56230883e-11 5.13393335e-09] [-1.30463786e-09 5.56230883e-11 5.13393335e-09]] stress = [-1.46714890e-11 1.19209332e-10 -1.27545307e-10 -4.19398237e-42 0.00000000e+00 0.00000000e+00] energy per atom = -0.9397892247446668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oI48_44_6c_abc2de, while relaxed is AB_hP12_194_af_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.