element(s): ['Ca', 'Mg', 'Zn'] AFLOW prototype label: A4B13C29_hP92_194_ah_c2k_fhi2jk Parameter names: ['a', 'c/a', 'z3', 'x4', 'x5', 'x6', 'x7', 'y7', 'x8', 'y8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.827', '0.58437985', '0.59932971', '0.54366847', '0.92914135', '0.63716929', '0.31151317', '0.24460092', '0.11717983', '0.70879313', '0.12111018', '0.43240901', '0.23027239', '0.95285806', '0.56736482', '0.90801466'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0. ] [0.54366847 0.08733694 0.25 ] [0.33333333 0.66666667 0.25 ] [0.87888982 0.75777964 0.56759099] [0.76972761 0.53945522 0.04714194] [0.33333333 0.66666667 0.59932971] [0.92914135 0.8582827 0.25 ] [0.63716929 0. 0. ] [0.75539908 0.06691225 0.25 ] [0.29120687 0.4083867 0.25 ] [0.43263518 0.86527036 0.09198534]] spacegroup = 194 cell = [[14.827, 0, 0], [-7.4135, 12.840558661912, 0], [0, 0, 8.6646]] ========================================= Step Time Energy fmax BFGS: 0 16:34:42 -78.106548 1.087984 BFGS: 1 16:34:42 -78.211539 1.088127 BFGS: 2 16:34:43 -78.533305 1.087316 BFGS: 3 16:34:44 -78.834604 1.085096 BFGS: 4 16:34:45 -79.116749 1.081686 BFGS: 5 16:34:47 -79.381038 1.079684 BFGS: 6 16:34:49 -79.628757 1.085500 BFGS: 7 16:34:51 -79.861249 1.089821 BFGS: 8 16:34:52 -80.079879 1.092780 BFGS: 9 16:34:53 -80.286019 1.094502 BFGS: 10 16:34:55 -80.480999 1.095062 BFGS: 11 16:34:56 -80.666094 1.094855 BFGS: 12 16:34:57 -80.842481 1.093536 BFGS: 13 16:34:58 -81.011236 1.091565 BFGS: 14 16:34:59 -81.173323 1.088807 BFGS: 15 16:35:00 -81.329619 1.085413 BFGS: 16 16:35:00 -81.480913 1.081531 BFGS: 17 16:35:01 -81.627929 1.077257 BFGS: 18 16:35:03 -81.771339 1.072680 BFGS: 19 16:35:03 -81.911611 1.068057 BFGS: 20 16:35:05 -82.049157 1.063193 BFGS: 21 16:35:05 -82.184489 1.058252 BFGS: 22 16:35:06 -82.318024 1.053207 BFGS: 23 16:35:07 -82.450174 1.048212 BFGS: 24 16:35:07 -82.581265 1.043287 BFGS: 25 16:35:08 -82.711545 1.038404 BFGS: 26 16:35:09 -82.841257 1.033540 BFGS: 27 16:35:10 -82.970591 1.028757 BFGS: 28 16:35:10 -83.099712 1.024068 BFGS: 29 16:35:11 -83.228755 1.019489 BFGS: 30 16:35:12 -83.357791 1.014954 BFGS: 31 16:35:12 -83.486896 1.010622 BFGS: 32 16:35:13 -83.616128 1.006371 BFGS: 33 16:35:14 -83.745497 1.002049 BFGS: 34 16:35:15 -83.875040 0.997786 BFGS: 35 16:35:16 -84.004774 0.993724 BFGS: 36 16:35:17 -84.134678 0.989560 BFGS: 37 16:35:17 -84.264755 0.985439 BFGS: 38 16:35:18 -84.394988 0.981355 BFGS: 39 16:35:19 -84.525353 0.977303 BFGS: 40 16:35:20 -84.655833 0.973407 BFGS: 41 16:35:20 -84.786408 0.969496 BFGS: 42 16:35:21 -84.917021 0.965623 BFGS: 43 16:35:22 -85.047651 0.961661 BFGS: 44 16:35:23 -85.178279 0.957744 BFGS: 45 16:35:23 -85.308846 0.953811 BFGS: 46 16:35:23 -85.439340 0.949985 BFGS: 47 16:35:24 -85.569699 0.946073 BFGS: 48 16:35:24 -85.699908 0.942170 BFGS: 49 16:35:24 -85.829941 0.938274 BFGS: 50 16:35:24 -85.959773 0.934383 BFGS: 51 16:35:24 -86.089384 0.930496 BFGS: 52 16:35:25 -86.218769 0.926707 BFGS: 53 16:35:25 -86.347894 0.922824 BFGS: 54 16:35:25 -86.476766 0.919031 BFGS: 55 16:35:26 -86.605382 0.915265 BFGS: 56 16:35:26 -86.733722 0.911494 BFGS: 57 16:35:27 -86.861824 0.907723 BFGS: 58 16:35:27 -86.989645 0.903827 BFGS: 59 16:35:28 -87.117242 0.899976 BFGS: 60 16:35:29 -87.244610 0.896068 BFGS: 61 16:35:30 -87.371760 0.892152 BFGS: 62 16:35:30 -87.498704 0.888227 BFGS: 63 16:35:31 -87.625468 0.884572 BFGS: 64 16:35:31 -87.752038 0.880624 BFGS: 65 16:35:32 -87.878465 0.877030 BFGS: 66 16:35:32 -88.004767 0.873114 BFGS: 67 16:35:33 -88.130966 0.869192 BFGS: 68 16:35:33 -88.257074 0.865182 BFGS: 69 16:35:34 -88.383101 0.861154 BFGS: 70 16:35:35 -88.509072 0.857106 BFGS: 71 16:35:35 -88.635004 0.853115 BFGS: 72 16:35:36 -88.760892 0.849022 BFGS: 73 16:35:37 -88.886768 0.844941 BFGS: 74 16:35:37 -89.012643 0.841043 BFGS: 75 16:35:38 -89.138500 0.836875 BFGS: 76 16:35:38 -89.264373 0.832680 BFGS: 77 16:35:39 -89.390267 0.828456 BFGS: 78 16:35:39 -89.516186 0.824202 BFGS: 79 16:35:40 -89.642134 0.819917 BFGS: 80 16:35:41 -89.768113 0.815599 BFGS: 81 16:35:41 -89.894122 0.811247 BFGS: 82 16:35:42 -90.020162 0.806981 BFGS: 83 16:35:42 -90.146229 0.802595 BFGS: 84 16:35:43 -90.272315 0.798132 BFGS: 85 16:35:44 -90.398419 0.793630 BFGS: 86 16:35:45 -90.524540 0.789226 BFGS: 87 16:35:45 -90.650668 0.784780 BFGS: 88 16:35:46 -90.776780 0.780151 BFGS: 89 16:35:46 -90.902878 0.775477 BFGS: 90 16:35:47 -91.028953 0.770854 BFGS: 91 16:35:48 -91.154998 0.766337 BFGS: 92 16:35:49 -91.280966 0.761555 BFGS: 93 16:35:50 -91.406867 0.756687 BFGS: 94 16:35:51 -91.532693 0.751818 BFGS: 95 16:35:51 -91.658424 0.746843 BFGS: 96 16:35:51 -91.784047 0.741813 BFGS: 97 16:35:52 -91.909547 0.736763 BFGS: 98 16:35:52 -92.034908 0.731638 BFGS: 99 16:35:52 -92.160121 0.726721 BFGS: 100 16:35:53 -92.285133 0.721608 BFGS: 101 16:35:54 -92.409955 0.716591 BFGS: 102 16:35:55 -92.534522 0.711190 BFGS: 103 16:35:55 -92.658866 0.705721 BFGS: 104 16:35:56 -92.782966 0.700185 BFGS: 105 16:35:57 -92.906799 0.694578 BFGS: 106 16:35:58 -93.030361 0.689242 BFGS: 107 16:35:59 -93.153582 0.683489 BFGS: 108 16:36:00 -93.276475 0.677661 BFGS: 109 16:36:01 -93.399020 0.671781 BFGS: 110 16:36:01 -93.521199 0.670123 BFGS: 111 16:36:02 -93.642983 0.671962 BFGS: 112 16:36:03 -93.764362 0.673592 BFGS: 113 16:36:03 -93.885286 0.675008 BFGS: 114 16:36:03 -94.005767 0.676005 BFGS: 115 16:36:04 -94.125740 0.677150 BFGS: 116 16:36:05 -94.245200 0.677945 BFGS: 117 16:36:06 -94.364148 0.678547 BFGS: 118 16:36:07 -94.482545 0.678959 BFGS: 119 16:36:08 -94.600380 0.679184 BFGS: 120 16:36:08 -94.717646 0.679227 BFGS: 121 16:36:09 -94.834275 0.679271 BFGS: 122 16:36:09 -94.950281 0.678944 BFGS: 123 16:36:09 -95.065632 0.678451 BFGS: 124 16:36:10 -95.180312 0.677797 BFGS: 125 16:36:11 -95.294311 0.676989 BFGS: 126 16:36:12 -95.407607 0.676029 BFGS: 127 16:36:12 -95.520179 0.674920 BFGS: 128 16:36:13 -95.632012 0.673667 BFGS: 129 16:36:14 -95.743073 0.672278 BFGS: 130 16:36:14 -95.853362 0.670885 BFGS: 131 16:36:15 -95.962842 0.669197 BFGS: 132 16:36:16 -96.071487 0.667387 BFGS: 133 16:36:16 -96.179315 0.665452 BFGS: 134 16:36:17 -96.286269 0.663385 BFGS: 135 16:36:18 -96.392359 0.661198 BFGS: 136 16:36:18 -96.497568 0.658891 BFGS: 137 16:36:19 -96.601881 0.656463 BFGS: 138 16:36:20 -96.705275 0.653914 BFGS: 139 16:36:20 -96.807739 0.651245 BFGS: 140 16:36:20 -96.909244 0.648451 BFGS: 141 16:36:20 -97.009790 0.645572 BFGS: 142 16:36:20 -97.109338 0.642527 BFGS: 143 16:36:20 -97.207886 0.639350 BFGS: 144 16:36:20 -97.305417 0.636038 BFGS: 145 16:36:21 -97.401914 0.632585 BFGS: 146 16:36:21 -97.497358 0.628987 BFGS: 147 16:36:21 -97.591732 0.625239 BFGS: 148 16:36:21 -97.685018 0.621336 BFGS: 149 16:36:21 -97.777201 0.617271 BFGS: 150 16:36:21 -97.868252 0.613038 BFGS: 151 16:36:21 -97.958152 0.608628 BFGS: 152 16:36:21 -98.046878 0.604043 BFGS: 153 16:36:22 -98.134429 0.599267 BFGS: 154 16:36:22 -98.220788 0.594293 BFGS: 155 16:36:22 -98.305934 0.589111 BFGS: 156 16:36:22 -98.389855 0.583711 BFGS: 157 16:36:22 -98.472552 0.578102 BFGS: 158 16:36:22 -98.553943 0.572258 BFGS: 159 16:36:22 -98.634046 0.566164 BFGS: 160 16:36:23 -98.712841 0.559607 BFGS: 161 16:36:23 -98.790283 0.552991 BFGS: 162 16:36:23 -98.866377 0.546087 BFGS: 163 16:36:23 -98.941106 0.538879 BFGS: 164 16:36:23 -99.014419 0.531355 BFGS: 165 16:36:23 -99.086321 0.523500 BFGS: 166 16:36:23 -99.156808 0.515521 BFGS: 167 16:36:23 -99.225853 0.506944 BFGS: 168 16:36:23 -99.293405 0.497989 BFGS: 169 16:36:24 -99.359474 0.488838 BFGS: 170 16:36:24 -99.424044 0.479053 BFGS: 171 16:36:24 -99.487088 0.468818 BFGS: 172 16:36:24 -99.548582 0.458220 BFGS: 173 16:36:24 -99.608491 0.446893 BFGS: 174 16:36:24 -99.666790 0.435111 BFGS: 175 16:36:24 -99.723476 0.422748 BFGS: 176 16:36:25 -99.778546 0.409749 BFGS: 177 16:36:25 -99.831880 0.396145 BFGS: 178 16:36:25 -99.883420 0.381780 BFGS: 179 16:36:25 -99.933148 0.366573 BFGS: 180 16:36:25 -99.981070 0.350620 BFGS: 181 16:36:26 -100.027212 0.333747 BFGS: 182 16:36:27 -100.071626 0.315852 BFGS: 183 16:36:28 -100.114291 0.301715 BFGS: 184 16:36:29 -100.155261 0.299467 BFGS: 185 16:36:29 -100.194651 0.295316 BFGS: 186 16:36:30 -100.232527 0.289427 BFGS: 187 16:36:31 -100.269126 0.281376 BFGS: 188 16:36:31 -100.304666 0.269874 BFGS: 189 16:36:32 -100.339722 0.253792 BFGS: 190 16:36:33 -100.375380 0.230182 BFGS: 191 16:36:34 -100.414579 0.223986 BFGS: 192 16:36:34 -100.450536 0.222133 BFGS: 193 16:36:35 -100.481822 0.202306 BFGS: 194 16:36:35 -100.502362 0.182985 BFGS: 195 16:36:36 -100.519120 0.164153 BFGS: 196 16:36:36 -100.532842 0.145565 BFGS: 197 16:36:37 -100.543659 0.127371 BFGS: 198 16:36:37 -100.551651 0.109441 BFGS: 199 16:36:37 -100.556938 0.091856 BFGS: 200 16:36:38 -100.559870 0.074949 BFGS: 201 16:36:38 -100.561148 0.068730 BFGS: 202 16:36:38 -100.564221 0.073177 BFGS: 203 16:36:39 -100.568523 0.070761 BFGS: 204 16:36:39 -100.572693 0.065407 BFGS: 205 16:36:40 -100.574879 0.077499 BFGS: 206 16:36:40 -100.576027 0.085805 BFGS: 207 16:36:41 -100.577127 0.090883 BFGS: 208 16:36:42 -100.578579 0.092832 BFGS: 209 16:36:42 -100.580018 0.089871 BFGS: 210 16:36:43 -100.581312 0.083962 BFGS: 211 16:36:44 -100.582813 0.077113 BFGS: 212 16:36:44 -100.585165 0.069417 BFGS: 213 16:36:44 -100.588286 0.063881 BFGS: 214 16:36:45 -100.592212 0.074966 BFGS: 215 16:36:46 -100.595719 0.082660 BFGS: 216 16:36:46 -100.599715 0.069745 BFGS: 217 16:36:47 -100.604560 0.061157 BFGS: 218 16:36:47 -100.608453 0.054475 BFGS: 219 16:36:48 -100.611688 0.050133 BFGS: 220 16:36:48 -100.614446 0.048190 BFGS: 221 16:36:48 -100.616782 0.045090 BFGS: 222 16:36:49 -100.618795 0.041373 BFGS: 223 16:36:50 -100.620537 0.039631 BFGS: 224 16:36:50 -100.622077 0.035453 BFGS: 225 16:36:50 -100.623508 0.032435 BFGS: 226 16:36:51 -100.624919 0.031234 BFGS: 227 16:36:52 -100.626107 0.031059 BFGS: 228 16:36:52 -100.627266 0.038839 BFGS: 229 16:36:53 -100.628211 0.039314 BFGS: 230 16:36:53 -100.629024 0.033023 BFGS: 231 16:36:54 -100.629948 0.021027 BFGS: 232 16:36:55 -100.630732 0.011157 BFGS: 233 16:36:55 -100.631117 0.013198 BFGS: 234 16:36:55 -100.631216 0.008251 BFGS: 235 16:36:56 -100.631253 0.006936 BFGS: 236 16:36:56 -100.631287 0.007117 BFGS: 237 16:36:56 -100.631320 0.006656 BFGS: 238 16:36:56 -100.631338 0.006487 BFGS: 239 16:36:56 -100.631348 0.003725 BFGS: 240 16:36:57 -100.631354 0.001938 BFGS: 241 16:36:58 -100.631357 0.001390 BFGS: 242 16:36:58 -100.631358 0.001485 BFGS: 243 16:36:59 -100.631359 0.001118 BFGS: 244 16:37:00 -100.631361 0.000668 BFGS: 245 16:37:00 -100.631361 0.000421 BFGS: 246 16:37:01 -100.631361 0.000370 BFGS: 247 16:37:01 -100.631361 0.000275 BFGS: 248 16:37:02 -100.631362 0.000150 BFGS: 249 16:37:02 -100.631362 0.000144 BFGS: 250 16:37:02 -100.631362 0.000146 BFGS: 251 16:37:02 -100.631362 0.000115 BFGS: 252 16:37:02 -100.631362 0.000079 BFGS: 253 16:37:02 -100.631362 0.000071 BFGS: 254 16:37:03 -100.631362 0.000059 BFGS: 255 16:37:03 -100.631362 0.000047 BFGS: 256 16:37:03 -100.631362 0.000034 BFGS: 257 16:37:04 -100.631362 0.000027 BFGS: 258 16:37:05 -100.631362 0.000015 BFGS: 259 16:37:05 -100.631362 0.000007 BFGS: 260 16:37:05 -100.631362 0.000007 BFGS: 261 16:37:06 -100.631362 0.000007 BFGS: 262 16:37:06 -100.631362 0.000006 BFGS: 263 16:37:06 -100.631362 0.000003 BFGS: 264 16:37:06 -100.631362 0.000001 BFGS: 265 16:37:06 -100.631362 0.000001 BFGS: 266 16:37:06 -100.631362 0.000001 BFGS: 267 16:37:06 -100.631362 0.000001 BFGS: 268 16:37:06 -100.631362 0.000001 BFGS: 269 16:37:07 -100.631362 0.000000 BFGS: 270 16:37:07 -100.631362 0.000000 Minimization converged after 270 steps. Maximum force component: 7.081964673672461e-09 eV/Angstrom Maximum stress component: 9.169634898798314e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', '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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.36071037e-53 1.59499747e-52 5.00000000e-01] [5.47383156e-01 9.47663120e-02 2.50000000e-01] [9.05233688e-01 4.52616844e-01 2.50000000e-01] [5.47383156e-01 4.52616844e-01 2.50000000e-01] [4.52616844e-01 9.05233688e-01 7.50000000e-01] [9.47663120e-02 5.47383156e-01 7.50000000e-01] [4.52616844e-01 5.47383156e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.76989756e-01 7.53979512e-01 5.75165742e-01] [2.46020488e-01 1.23010244e-01 5.75165742e-01] [8.76989756e-01 1.23010244e-01 5.75165742e-01] [1.23010244e-01 2.46020488e-01 7.51657417e-02] [7.53979512e-01 8.76989756e-01 7.51657417e-02] [1.23010244e-01 8.76989756e-01 7.51657417e-02] [7.53979512e-01 8.76989756e-01 4.24834258e-01] [1.23010244e-01 2.46020488e-01 4.24834258e-01] [1.23010244e-01 8.76989756e-01 4.24834258e-01] [2.46020488e-01 1.23010244e-01 9.24834258e-01] [8.76989756e-01 7.53979512e-01 9.24834258e-01] [8.76989756e-01 1.23010244e-01 9.24834258e-01] [7.71753408e-01 5.43506817e-01 3.62853706e-02] [4.56493183e-01 2.28246592e-01 3.62853706e-02] [7.71753408e-01 2.28246592e-01 3.62853706e-02] [2.28246592e-01 4.56493183e-01 5.36285371e-01] [5.43506817e-01 7.71753408e-01 5.36285371e-01] [2.28246592e-01 7.71753408e-01 5.36285371e-01] [5.43506817e-01 7.71753408e-01 9.63714629e-01] [2.28246592e-01 4.56493183e-01 9.63714629e-01] [2.28246592e-01 7.71753408e-01 9.63714629e-01] [4.56493183e-01 2.28246592e-01 4.63714629e-01] [7.71753408e-01 5.43506817e-01 4.63714629e-01] [7.71753408e-01 2.28246592e-01 4.63714629e-01] [3.33333333e-01 6.66666667e-01 5.91538852e-01] [6.66666667e-01 3.33333333e-01 9.15388520e-02] [6.66666667e-01 3.33333333e-01 4.08461148e-01] [3.33333333e-01 6.66666667e-01 9.08461148e-01] [9.20866627e-01 8.41733253e-01 2.50000000e-01] [1.58266747e-01 7.91333733e-02 2.50000000e-01] [9.20866627e-01 7.91333733e-02 2.50000000e-01] [7.91333733e-02 1.58266747e-01 7.50000000e-01] [8.41733253e-01 9.20866627e-01 7.50000000e-01] [7.91333733e-02 9.20866627e-01 7.50000000e-01] [6.35786373e-01 0.00000000e+00 6.16428590e-33] [1.00000000e+00 6.35786373e-01 3.31364686e-33] [3.64213627e-01 3.64213627e-01 0.00000000e+00] [3.64213627e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.64213627e-01 5.00000000e-01] [6.35786373e-01 6.35786373e-01 5.00000000e-01] [3.64213627e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.64213627e-01 0.00000000e+00] [6.35786373e-01 6.35786373e-01 7.35365865e-34] [6.35786373e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.35786373e-01 5.00000000e-01] [3.64213627e-01 3.64213627e-01 5.00000000e-01] [7.47647710e-01 7.32531065e-02 2.50000000e-01] [9.26746894e-01 6.74394604e-01 2.50000000e-01] [3.25605396e-01 2.52352290e-01 2.50000000e-01] [2.52352290e-01 9.26746894e-01 7.50000000e-01] [7.32531065e-02 3.25605396e-01 7.50000000e-01] [6.74394604e-01 7.47647710e-01 7.50000000e-01] [7.32531065e-02 7.47647710e-01 7.50000000e-01] [6.74394604e-01 9.26746894e-01 7.50000000e-01] [2.52352290e-01 3.25605396e-01 7.50000000e-01] [9.26746894e-01 2.52352290e-01 2.50000000e-01] [3.25605396e-01 7.32531065e-02 2.50000000e-01] [7.47647710e-01 6.74394604e-01 2.50000000e-01] [2.91512303e-01 4.08480996e-01 2.50000000e-01] [5.91519004e-01 8.83031307e-01 2.50000000e-01] [1.16968693e-01 7.08487697e-01 2.50000000e-01] [7.08487697e-01 5.91519004e-01 7.50000000e-01] [4.08480996e-01 1.16968693e-01 7.50000000e-01] [8.83031307e-01 2.91512303e-01 7.50000000e-01] [4.08480996e-01 2.91512303e-01 7.50000000e-01] [8.83031307e-01 5.91519004e-01 7.50000000e-01] [7.08487697e-01 1.16968693e-01 7.50000000e-01] [5.91519004e-01 7.08487697e-01 2.50000000e-01] [1.16968693e-01 4.08480996e-01 2.50000000e-01] [2.91512303e-01 8.83031307e-01 2.50000000e-01] [4.30943343e-01 8.61886686e-01 9.64640164e-02] [1.38113314e-01 5.69056657e-01 9.64640164e-02] [4.30943343e-01 5.69056657e-01 9.64640164e-02] [5.69056657e-01 1.38113314e-01 5.96464016e-01] [8.61886686e-01 4.30943343e-01 5.96464016e-01] [5.69056657e-01 4.30943343e-01 5.96464016e-01] [8.61886686e-01 4.30943343e-01 9.03535984e-01] [5.69056657e-01 1.38113314e-01 9.03535984e-01] [5.69056657e-01 4.30943343e-01 9.03535984e-01] [1.38113314e-01 5.69056657e-01 4.03535984e-01] [4.30943343e-01 8.61886686e-01 4.03535984e-01] [4.30943343e-01 5.69056657e-01 4.03535984e-01]] cellpar = Cell([[13.302792012756946, -2.048399033844098e-17, 1.0296521361994866e-37], [-6.651396006378473, 11.520555824308122, 4.272713125527911e-37], [3.499933285051994e-39, 7.674518129109862e-37, 7.892192681915661]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.08038166e-26 -1.10086922e-09 -4.57482661e-47] [ 9.53380710e-10 5.50434609e-10 3.02534146e-47] [-9.53380710e-10 5.50434609e-10 1.54948514e-47] [ 6.25937600e-26 1.10086922e-09 4.57482661e-47] [-9.53380710e-10 -5.50434609e-10 -3.02534146e-47] [ 9.53380710e-10 -5.50434609e-10 -1.54948514e-47] [ 1.31175657e-30 -7.57343008e-31 -3.24262618e-32] [-1.20244352e-30 5.68007256e-31 1.42973328e-68] [ 3.69432409e-25 -7.08196467e-09 1.41948128e-09] [ 6.13316132e-09 3.54098234e-09 1.41948128e-09] [-6.13316132e-09 3.54098234e-09 1.41948128e-09] [-1.05717064e-24 7.08196467e-09 1.41948128e-09] [-6.13316132e-09 -3.54098234e-09 1.41948128e-09] [ 6.13316132e-09 -3.54098234e-09 1.41948128e-09] [-6.13316132e-09 -3.54098234e-09 -1.41948128e-09] [-3.69432409e-25 7.08196467e-09 -1.41948128e-09] [ 6.13316132e-09 -3.54098234e-09 -1.41948128e-09] [ 6.13316132e-09 3.54098234e-09 -1.41948128e-09] [ 3.69432409e-25 -7.08196467e-09 -1.41948128e-09] [-6.13316132e-09 3.54098234e-09 -1.41948128e-09] [ 4.24136704e-26 -2.20162268e-09 -2.98362268e-09] [ 1.90666117e-09 1.10081134e-09 -2.98362268e-09] [-1.90666117e-09 1.10081134e-09 -2.98362268e-09] [-4.24136704e-26 2.20162268e-09 -2.98362268e-09] [-1.90666117e-09 -1.10081134e-09 -2.98362268e-09] [ 1.90666117e-09 -1.10081134e-09 -2.98362268e-09] [-1.90666117e-09 -1.10081134e-09 2.98362268e-09] [-4.24136704e-26 2.20162268e-09 2.98362268e-09] [ 1.90666117e-09 -1.10081134e-09 2.98362268e-09] [ 1.90666117e-09 1.10081134e-09 2.98362268e-09] [ 2.14348227e-25 -2.20162268e-09 2.98362268e-09] [-1.90666117e-09 1.10081134e-09 2.98362268e-09] [ 8.74504379e-31 -1.51468602e-30 -1.08111639e-09] [-6.14885892e-31 1.82235661e-30 -1.08111639e-09] [-2.48687183e-30 -2.36669690e-31 1.08111639e-09] [ 1.74900876e-30 1.02436642e-46 1.08111639e-09] [ 4.05407687e-25 1.61517311e-09 6.71209330e-47] [-1.39878094e-09 -8.07586554e-10 -4.05328272e-32] [ 1.39878094e-09 -8.07586554e-10 8.10656545e-33] [-4.05407687e-25 -1.61517311e-09 -6.71209330e-47] [ 1.39878094e-09 8.07586554e-10 -6.48525236e-32] [-1.39878094e-09 8.07586554e-10 2.27337334e-47] [ 1.40972049e-09 -2.17006216e-27 7.45804021e-31] [-7.04860247e-10 1.22085376e-09 7.78230283e-31] [-7.04860247e-10 -1.22085376e-09 7.78230283e-31] [-1.40972049e-09 2.16996749e-27 -2.59410094e-31] [ 7.04860247e-10 -1.22085376e-09 7.13377759e-31] [ 7.04860247e-10 1.22085376e-09 5.18820189e-31] [-1.40972049e-09 2.17015683e-27 -5.18820189e-31] [ 7.04860247e-10 -1.22085376e-09 1.42675552e-30] [ 7.04860247e-10 1.22085376e-09 5.61901063e-47] [ 1.40972049e-09 -2.17138751e-27 1.03764038e-30] [-7.04860247e-10 1.22085376e-09 -7.78230283e-31] [-7.04860247e-10 -1.22085376e-09 -5.18820189e-31] [ 3.44275512e-09 3.20958088e-09 -1.62131309e-31] [-4.50095613e-09 1.37672295e-09 -2.43196963e-31] [ 1.05820102e-09 -4.58630383e-09 -4.05328272e-32] [-3.44275512e-09 -3.20958088e-09 -1.60026271e-46] [ 4.50095613e-09 -1.37672295e-09 -2.23738373e-47] [-1.05820102e-09 4.58630383e-09 1.82400108e-46] [ 1.05820102e-09 4.58630383e-09 1.98781315e-46] [ 3.44275512e-09 -3.20958088e-09 -1.06731592e-46] [-4.50095613e-09 -1.37672295e-09 -9.20497233e-47] [-1.05820102e-09 -4.58630383e-09 2.10770702e-31] [-3.44275512e-09 3.20958088e-09 1.29705047e-31] [ 4.50095613e-09 1.37672295e-09 1.78344440e-31] [-5.25530632e-09 3.25773924e-09 2.43196963e-32] [-1.93631778e-10 -6.18009840e-09 -1.38824933e-31] [ 5.44893810e-09 2.92235916e-09 1.51998102e-32] [ 5.25530632e-09 -3.25773924e-09 -9.47035197e-47] [ 1.93631778e-10 6.18009840e-09 2.58321961e-46] [-5.44893810e-09 -2.92235916e-09 -1.63618441e-46] [ 5.44893810e-09 -2.92235916e-09 -7.92675659e-47] [-5.25530632e-09 -3.25773924e-09 -1.76056928e-46] [-1.93631778e-10 6.18009840e-09 2.55324494e-46] [-5.44893810e-09 2.92235916e-09 -8.51189372e-32] [ 5.25530632e-09 3.25773924e-09 5.77592788e-32] [ 1.93631778e-10 -6.18009840e-09 -2.55324494e-46] [-1.76796555e-25 -3.29205172e-09 3.83260526e-09] [ 2.85100042e-09 1.64602586e-09 3.83260526e-09] [-2.85100042e-09 1.64602586e-09 3.83260526e-09] [ 1.76796555e-25 3.29205172e-09 3.83260526e-09] [-2.85100042e-09 -1.64602586e-09 3.83260526e-09] [ 2.85100042e-09 -1.64602586e-09 3.83260526e-09] [-2.85100042e-09 -1.64602586e-09 -3.83260526e-09] [-2.36793751e-25 3.29205172e-09 -3.83260526e-09] [ 2.85100042e-09 -1.64602586e-09 -3.83260526e-09] [ 2.85100042e-09 1.64602586e-09 -3.83260526e-09] [ 2.36793751e-25 -3.29205172e-09 -3.83260526e-09] [-2.85100042e-09 1.64602586e-09 -3.83260526e-09]] stress = [-9.16963490e-11 -9.16963490e-11 4.80112614e-11 2.71131104e-34 1.56537616e-34 1.82829368e-26] energy per atom = -1.0938191487691773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0