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 16:20:50 -33.454222 0.9716 BFGS: 1 16:20:50 -33.495300 0.9728 BFGS: 2 16:20:50 -33.642562 0.9767 BFGS: 3 16:20:50 -33.788941 0.9802 BFGS: 4 16:20:50 -33.934461 0.9834 BFGS: 5 16:20:51 -34.079134 0.9862 BFGS: 6 16:20:51 -34.222967 0.9887 BFGS: 7 16:20:51 -34.365963 0.9908 BFGS: 8 16:20:51 -34.508119 0.9927 BFGS: 9 16:20:51 -34.649434 0.9943 BFGS: 10 16:20:51 -34.789894 0.9955 BFGS: 11 16:20:52 -34.929501 0.9965 BFGS: 12 16:20:52 -35.068241 0.9972 BFGS: 13 16:20:52 -35.206116 0.9978 BFGS: 14 16:20:52 -35.343123 0.9979 BFGS: 15 16:20:53 -35.479260 0.9978 BFGS: 16 16:20:53 -35.614528 0.9975 BFGS: 17 16:20:53 -35.748932 0.9969 BFGS: 18 16:20:53 -35.882499 0.9962 BFGS: 19 16:20:54 -36.015256 0.9950 BFGS: 20 16:20:54 -36.147201 0.9939 BFGS: 21 16:20:54 -36.278357 0.9924 BFGS: 22 16:20:54 -36.408752 0.9908 BFGS: 23 16:20:55 -36.538420 0.9891 BFGS: 24 16:20:55 -36.667382 0.9871 BFGS: 25 16:20:55 -36.795671 0.9848 BFGS: 26 16:20:55 -36.923338 0.9824 BFGS: 27 16:20:56 -37.050430 0.9800 BFGS: 28 16:20:56 -37.176964 0.9775 BFGS: 29 16:20:56 -37.302964 0.9747 BFGS: 30 16:20:57 -37.428472 0.9720 BFGS: 31 16:20:57 -37.553532 0.9688 BFGS: 32 16:20:57 -37.678187 0.9657 BFGS: 33 16:20:57 -37.802474 0.9627 BFGS: 34 16:20:58 -37.926396 0.9595 BFGS: 35 16:20:58 -38.050003 0.9563 BFGS: 36 16:20:58 -38.173329 0.9529 BFGS: 37 16:20:58 -38.296366 0.9493 BFGS: 38 16:20:58 -38.419130 0.9455 BFGS: 39 16:20:58 -38.541629 0.9415 BFGS: 40 16:20:58 -38.663878 0.9374 BFGS: 41 16:20:58 -38.785891 0.9333 BFGS: 42 16:20:58 -38.907679 0.9290 BFGS: 43 16:20:58 -39.029252 0.9246 BFGS: 44 16:20:59 -39.150616 0.9202 BFGS: 45 16:20:59 -39.271774 0.9156 BFGS: 46 16:20:59 -39.392731 0.9110 BFGS: 47 16:20:59 -39.513492 0.9063 BFGS: 48 16:20:59 -39.634056 0.9015 BFGS: 49 16:20:59 -39.754426 0.8967 BFGS: 50 16:20:59 -39.874613 0.8923 BFGS: 51 16:20:59 -39.994574 0.8878 BFGS: 52 16:20:59 -40.114290 0.8825 BFGS: 53 16:20:59 -40.233741 0.8771 BFGS: 54 16:21:00 -40.352910 0.8716 BFGS: 55 16:21:00 -40.471785 0.8662 BFGS: 56 16:21:00 -40.590332 0.8605 BFGS: 57 16:21:00 -40.708534 0.8546 BFGS: 58 16:21:00 -40.826370 0.8485 BFGS: 59 16:21:00 -40.943808 0.8424 BFGS: 60 16:21:00 -41.060822 0.8361 BFGS: 61 16:21:00 -41.177375 0.8298 BFGS: 62 16:21:00 -41.293440 0.8230 BFGS: 63 16:21:01 -41.408982 0.8162 BFGS: 64 16:21:01 -41.523949 0.8092 BFGS: 65 16:21:01 -41.638305 0.8019 BFGS: 66 16:21:01 -41.751990 0.7943 BFGS: 67 16:21:01 -41.864958 0.7865 BFGS: 68 16:21:01 -41.977161 0.7785 BFGS: 69 16:21:02 -42.088553 0.7702 BFGS: 70 16:21:02 -42.199075 0.7616 BFGS: 71 16:21:02 -42.308673 0.7528 BFGS: 72 16:21:02 -42.417303 0.7437 BFGS: 73 16:21:02 -42.524898 0.7343 BFGS: 74 16:21:03 -42.631411 0.7246 BFGS: 75 16:21:03 -42.736781 0.7146 BFGS: 76 16:21:03 -42.840918 0.7042 BFGS: 77 16:21:03 -42.943754 0.6935 BFGS: 78 16:21:03 -43.045219 0.6843 BFGS: 79 16:21:03 -43.145245 0.6776 BFGS: 80 16:21:04 -43.243770 0.6702 BFGS: 81 16:21:04 -43.340697 0.6619 BFGS: 82 16:21:04 -43.435960 0.6526 BFGS: 83 16:21:04 -43.529512 0.6423 BFGS: 84 16:21:04 -43.621264 0.6311 BFGS: 85 16:21:04 -43.711131 0.6192 BFGS: 86 16:21:04 -43.799049 0.6063 BFGS: 87 16:21:05 -43.884891 0.5925 BFGS: 88 16:21:05 -43.968536 0.5777 BFGS: 89 16:21:05 -44.049898 0.5619 BFGS: 90 16:21:05 -44.128871 0.5450 BFGS: 91 16:21:05 -44.205365 0.5271 BFGS: 92 16:21:05 -44.279288 0.5081 BFGS: 93 16:21:05 -44.350564 0.4882 BFGS: 94 16:21:06 -44.419086 0.4673 BFGS: 95 16:21:06 -44.484733 0.4450 BFGS: 96 16:21:06 -44.547398 0.4218 BFGS: 97 16:21:06 -44.606977 0.3974 BFGS: 98 16:21:06 -44.663372 0.3721 BFGS: 99 16:21:07 -44.716515 0.3455 BFGS: 100 16:21:07 -44.766285 0.3202 BFGS: 101 16:21:07 -44.812573 0.2965 BFGS: 102 16:21:07 -44.855282 0.2722 BFGS: 103 16:21:07 -44.894307 0.2470 BFGS: 104 16:21:08 -44.929563 0.2209 BFGS: 105 16:21:08 -44.960971 0.1941 BFGS: 106 16:21:08 -44.988467 0.1665 BFGS: 107 16:21:09 -45.012002 0.1382 BFGS: 108 16:21:09 -45.031556 0.1303 BFGS: 109 16:21:09 -45.047160 0.1256 BFGS: 110 16:21:10 -45.058938 0.1195 BFGS: 111 16:21:10 -45.067230 0.1112 BFGS: 112 16:21:10 -45.073039 0.0991 BFGS: 113 16:21:11 -45.077687 0.0872 BFGS: 114 16:21:11 -45.089245 0.0839 BFGS: 115 16:21:11 -45.100637 0.0614 BFGS: 116 16:21:11 -45.106592 0.0366 BFGS: 117 16:21:12 -45.107618 0.0416 BFGS: 118 16:21:12 -45.107868 0.0359 BFGS: 119 16:21:12 -45.108123 0.0263 BFGS: 120 16:21:13 -45.108396 0.0212 BFGS: 121 16:21:13 -45.108571 0.0196 BFGS: 122 16:21:13 -45.108632 0.0174 BFGS: 123 16:21:14 -45.108661 0.0161 BFGS: 124 16:21:14 -45.108706 0.0148 BFGS: 125 16:21:14 -45.108780 0.0155 BFGS: 126 16:21:15 -45.108888 0.0264 BFGS: 127 16:21:15 -45.109017 0.0331 BFGS: 128 16:21:15 -45.109160 0.0314 BFGS: 129 16:21:16 -45.109309 0.0207 BFGS: 130 16:21:16 -45.109433 0.0108 BFGS: 131 16:21:16 -45.109500 0.0084 BFGS: 132 16:21:17 -45.109528 0.0082 BFGS: 133 16:21:17 -45.109546 0.0067 BFGS: 134 16:21:17 -45.109572 0.0063 BFGS: 135 16:21:18 -45.109608 0.0089 BFGS: 136 16:21:18 -45.109650 0.0107 BFGS: 137 16:21:18 -45.109688 0.0088 BFGS: 138 16:21:19 -45.109715 0.0056 BFGS: 139 16:21:19 -45.109731 0.0053 BFGS: 140 16:21:19 -45.109739 0.0047 BFGS: 141 16:21:19 -45.109747 0.0042 BFGS: 142 16:21:19 -45.109760 0.0044 BFGS: 143 16:21:20 -45.109782 0.0047 BFGS: 144 16:21:20 -45.109812 0.0055 BFGS: 145 16:21:20 -45.109838 0.0046 BFGS: 146 16:21:20 -45.109851 0.0037 BFGS: 147 16:21:21 -45.109858 0.0032 BFGS: 148 16:21:21 -45.109865 0.0024 BFGS: 149 16:21:21 -45.109871 0.0024 BFGS: 150 16:21:21 -45.109874 0.0018 BFGS: 151 16:21:21 -45.109876 0.0017 BFGS: 152 16:21:22 -45.109877 0.0016 BFGS: 153 16:21:22 -45.109878 0.0016 BFGS: 154 16:21:22 -45.109880 0.0019 BFGS: 155 16:21:22 -45.109881 0.0017 BFGS: 156 16:21:22 -45.109882 0.0010 BFGS: 157 16:21:23 -45.109882 0.0007 BFGS: 158 16:21:23 -45.109882 0.0008 BFGS: 159 16:21:23 -45.109882 0.0008 BFGS: 160 16:21:23 -45.109882 0.0006 BFGS: 161 16:21:24 -45.109883 0.0002 BFGS: 162 16:21:24 -45.109883 0.0002 BFGS: 163 16:21:24 -45.109883 0.0002 BFGS: 164 16:21:24 -45.109883 0.0001 BFGS: 165 16:21:25 -45.109883 0.0002 BFGS: 166 16:21:25 -45.109883 0.0002 BFGS: 167 16:21:25 -45.109883 0.0002 BFGS: 168 16:21:25 -45.109883 0.0002 BFGS: 169 16:21:26 -45.109883 0.0001 BFGS: 170 16:21:26 -45.109883 0.0001 BFGS: 171 16:21:26 -45.109883 0.0001 BFGS: 172 16:21:26 -45.109883 0.0001 BFGS: 173 16:21:26 -45.109883 0.0001 BFGS: 174 16:21:26 -45.109883 0.0001 BFGS: 175 16:21:26 -45.109883 0.0001 BFGS: 176 16:21:26 -45.109883 0.0001 BFGS: 177 16:21:26 -45.109883 0.0001 BFGS: 178 16:21:26 -45.109883 0.0001 BFGS: 179 16:21:26 -45.109883 0.0001 BFGS: 180 16:21:26 -45.109883 0.0001 BFGS: 181 16:21:26 -45.109883 0.0001 BFGS: 182 16:21:26 -45.109883 0.0001 BFGS: 183 16:21:26 -45.109883 0.0001 BFGS: 184 16:21:26 -45.109883 0.0001 BFGS: 185 16:21:26 -45.109883 0.0001 BFGS: 186 16:21:26 -45.109883 0.0001 BFGS: 187 16:21:26 -45.109883 0.0001 BFGS: 188 16:21:26 -45.109883 0.0001 BFGS: 189 16:21:26 -45.109883 0.0001 BFGS: 190 16:21:27 -45.109883 0.0000 BFGS: 191 16:21:27 -45.109883 0.0000 BFGS: 192 16:21:27 -45.109883 0.0000 BFGS: 193 16:21:27 -45.109883 0.0000 BFGS: 194 16:21:27 -45.109883 0.0000 BFGS: 195 16:21:27 -45.109883 0.0000 BFGS: 196 16:21:27 -45.109883 0.0000 BFGS: 197 16:21:27 -45.109883 0.0000 BFGS: 198 16:21:27 -45.109883 0.0000 BFGS: 199 16:21:27 -45.109883 0.0000 BFGS: 200 16:21:27 -45.109883 0.0000 BFGS: 201 16:21:27 -45.109883 0.0000 BFGS: 202 16:21:27 -45.109883 0.0000 BFGS: 203 16:21:27 -45.109883 0.0000 BFGS: 204 16:21:27 -45.109883 0.0000 BFGS: 205 16:21:27 -45.109883 0.0000 BFGS: 206 16:21:27 -45.109883 0.0000 BFGS: 207 16:21:28 -45.109883 0.0000 BFGS: 208 16:21:28 -45.109883 0.0000 BFGS: 209 16:21:28 -45.109883 0.0000 BFGS: 210 16:21:28 -45.109883 0.0000 BFGS: 211 16:21:28 -45.109883 0.0000 BFGS: 212 16:21:28 -45.109883 0.0000 BFGS: 213 16:21:28 -45.109883 0.0000 BFGS: 214 16:21:28 -45.109883 0.0000 BFGS: 215 16:21:28 -45.109883 0.0000 BFGS: 216 16:21:28 -45.109883 0.0000 BFGS: 217 16:21:28 -45.109883 0.0000 BFGS: 218 16:21:29 -45.109883 0.0000 BFGS: 219 16:21:29 -45.109883 0.0000 BFGS: 220 16:21:29 -45.109883 0.0000 BFGS: 221 16:21:29 -45.109883 0.0000 BFGS: 222 16:21:29 -45.109883 0.0000 BFGS: 223 16:21:29 -45.109883 0.0000 BFGS: 224 16:21:29 -45.109883 0.0000 BFGS: 225 16:21:29 -45.109883 0.0000 BFGS: 226 16:21:29 -45.109883 0.0000 BFGS: 227 16:21:29 -45.109883 0.0000 BFGS: 228 16:21:29 -45.109883 0.0000 BFGS: 229 16:21:29 -45.109883 0.0000 BFGS: 230 16:21:29 -45.109883 0.0000 BFGS: 231 16:21:29 -45.109883 0.0000 BFGS: 232 16:21:29 -45.109883 0.0000 BFGS: 233 16:21:29 -45.109883 0.0000 BFGS: 234 16:21:29 -45.109883 0.0000 BFGS: 235 16:21:30 -45.109883 0.0000 BFGS: 236 16:21:30 -45.109883 0.0000 BFGS: 237 16:21:30 -45.109883 0.0000 BFGS: 238 16:21:30 -45.109883 0.0000 BFGS: 239 16:21:30 -45.109883 0.0000 BFGS: 240 16:21:30 -45.109883 0.0000 BFGS: 241 16:21:30 -45.109883 0.0000 BFGS: 242 16:21:30 -45.109883 0.0000 BFGS: 243 16:21:30 -45.109883 0.0000 BFGS: 244 16:21:30 -45.109883 0.0000 BFGS: 245 16:21:30 -45.109883 0.0000 BFGS: 246 16:21:30 -45.109883 0.0000 BFGS: 247 16:21:30 -45.109883 0.0000 BFGS: 248 16:21:30 -45.109883 0.0000 BFGS: 249 16:21:30 -45.109883 0.0000 BFGS: 250 16:21:30 -45.109883 0.0000 BFGS: 251 16:21:30 -45.109883 0.0000 BFGS: 252 16:21:30 -45.109883 0.0000 BFGS: 253 16:21:30 -45.109883 0.0000 BFGS: 254 16:21:30 -45.109883 0.0000 BFGS: 255 16:21:30 -45.109883 0.0000 BFGS: 256 16:21:30 -45.109883 0.0000 BFGS: 257 16:21:30 -45.109883 0.0000 BFGS: 258 16:21:30 -45.109883 0.0000 BFGS: 259 16:21:30 -45.109883 0.0000 BFGS: 260 16:21:30 -45.109883 0.0000 BFGS: 261 16:21:31 -45.109883 0.0000 BFGS: 262 16:21:31 -45.109883 0.0000 BFGS: 263 16:21:31 -45.109883 0.0000 BFGS: 264 16:21:31 -45.109883 0.0000 BFGS: 265 16:21:31 -45.109883 0.0000 BFGS: 266 16:21:31 -45.109883 0.0000 BFGS: 267 16:21:31 -45.109883 0.0000 BFGS: 268 16:21:31 -45.109883 0.0000 BFGS: 269 16:21:31 -45.109883 0.0000 BFGS: 270 16:21:31 -45.109883 0.0000 BFGS: 271 16:21:31 -45.109883 0.0000 BFGS: 272 16:21:31 -45.109883 0.0000 BFGS: 273 16:21:31 -45.109883 0.0000 BFGS: 274 16:21:31 -45.109883 0.0000 BFGS: 275 16:21:31 -45.109883 0.0000 BFGS: 276 16:21:31 -45.109883 0.0000 BFGS: 277 16:21:31 -45.109883 0.0000 BFGS: 278 16:21:31 -45.109883 0.0000 BFGS: 279 16:21:31 -45.109883 0.0000 BFGS: 280 16:21:31 -45.109883 0.0000 BFGS: 281 16:21:31 -45.109883 0.0000 BFGS: 282 16:21:31 -45.109883 0.0000 BFGS: 283 16:21:31 -45.109883 0.0000 BFGS: 284 16:21:31 -45.109883 0.0000 BFGS: 285 16:21:31 -45.109883 0.0000 BFGS: 286 16:21:32 -45.109883 0.0000 BFGS: 287 16:21:32 -45.109883 0.0000 BFGS: 288 16:21:32 -45.109883 0.0000 BFGS: 289 16:21:32 -45.109883 0.0000 BFGS: 290 16:21:32 -45.109883 0.0000 BFGS: 291 16:21:32 -45.109883 0.0000 BFGS: 292 16:21:32 -45.109883 0.0000 BFGS: 293 16:21:32 -45.109883 0.0000 BFGS: 294 16:21:32 -45.109883 0.0000 BFGS: 295 16:21:32 -45.109883 0.0000 BFGS: 296 16:21:32 -45.109883 0.0000 BFGS: 297 16:21:32 -45.109883 0.0000 BFGS: 298 16:21:32 -45.109883 0.0000 BFGS: 299 16:21:32 -45.109883 0.0000 BFGS: 300 16:21:32 -45.109883 0.0000 BFGS: 301 16:21:32 -45.109883 0.0000 BFGS: 302 16:21:32 -45.109883 0.0000 BFGS: 303 16:21:32 -45.109883 0.0000 BFGS: 304 16:21:32 -45.109883 0.0000 BFGS: 305 16:21:32 -45.109883 0.0000 BFGS: 306 16:21:32 -45.109883 0.0000 BFGS: 307 16:21:32 -45.109883 0.0000 BFGS: 308 16:21:32 -45.109883 0.0000 BFGS: 309 16:21:32 -45.109883 0.0000 BFGS: 310 16:21:32 -45.109883 0.0000 BFGS: 311 16:21:32 -45.109883 0.0000 BFGS: 312 16:21:33 -45.109883 0.0000 BFGS: 313 16:21:33 -45.109883 0.0000 BFGS: 314 16:21:33 -45.109883 0.0000 BFGS: 315 16:21:33 -45.109883 0.0000 BFGS: 316 16:21:33 -45.109883 0.0000 BFGS: 317 16:21:33 -45.109883 0.0000 BFGS: 318 16:21:33 -45.109883 0.0000 BFGS: 319 16:21:33 -45.109883 0.0000 BFGS: 320 16:21:33 -45.109883 0.0000 BFGS: 321 16:21:33 -45.109883 0.0000 BFGS: 322 16:21:33 -45.109883 0.0000 BFGS: 323 16:21:33 -45.109883 0.0000 BFGS: 324 16:21:33 -45.109883 0.0000 BFGS: 325 16:21:33 -45.109883 0.0000 BFGS: 326 16:21:33 -45.109883 0.0000 BFGS: 327 16:21:33 -45.109883 0.0000 BFGS: 328 16:21:33 -45.109883 0.0000 BFGS: 329 16:21:33 -45.109883 0.0000 BFGS: 330 16:21:33 -45.109883 0.0000 BFGS: 331 16:21:33 -45.109883 0.0000 BFGS: 332 16:21:34 -45.109883 0.0000 BFGS: 333 16:21:34 -45.109883 0.0000 BFGS: 334 16:21:34 -45.109883 0.0000 BFGS: 335 16:21:34 -45.109883 0.0000 BFGS: 336 16:21:34 -45.109883 0.0000 BFGS: 337 16:21:34 -45.109883 0.0000 BFGS: 338 16:21:34 -45.109883 0.0000 BFGS: 339 16:21:34 -45.109883 0.0000 BFGS: 340 16:21:34 -45.109883 0.0000 BFGS: 341 16:21:34 -45.109883 0.0000 BFGS: 342 16:21:34 -45.109883 0.0000 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.