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 13:52:21 -78.106548 1.0880 BFGS: 1 13:52:21 -78.211539 1.0881 BFGS: 2 13:52:21 -78.533305 1.0873 BFGS: 3 13:52:21 -78.834604 1.0851 BFGS: 4 13:52:21 -79.116749 1.0817 BFGS: 5 13:52:21 -79.381038 1.0797 BFGS: 6 13:52:21 -79.628757 1.0855 BFGS: 7 13:52:21 -79.861249 1.0898 BFGS: 8 13:52:22 -80.079879 1.0928 BFGS: 9 13:52:22 -80.286019 1.0945 BFGS: 10 13:52:22 -80.480999 1.0951 BFGS: 11 13:52:22 -80.666094 1.0949 BFGS: 12 13:52:22 -80.842481 1.0935 BFGS: 13 13:52:23 -81.011236 1.0916 BFGS: 14 13:52:23 -81.173323 1.0888 BFGS: 15 13:52:24 -81.329619 1.0854 BFGS: 16 13:52:24 -81.480913 1.0815 BFGS: 17 13:52:24 -81.627929 1.0773 BFGS: 18 13:52:24 -81.771339 1.0727 BFGS: 19 13:52:25 -81.911611 1.0681 BFGS: 20 13:52:25 -82.049157 1.0632 BFGS: 21 13:52:26 -82.184489 1.0583 BFGS: 22 13:52:26 -82.318024 1.0532 BFGS: 23 13:52:26 -82.450174 1.0482 BFGS: 24 13:52:26 -82.581265 1.0433 BFGS: 25 13:52:27 -82.711545 1.0384 BFGS: 26 13:52:27 -82.841257 1.0335 BFGS: 27 13:52:27 -82.970591 1.0288 BFGS: 28 13:52:27 -83.099712 1.0241 BFGS: 29 13:52:28 -83.228755 1.0195 BFGS: 30 13:52:28 -83.357791 1.0150 BFGS: 31 13:52:28 -83.486896 1.0106 BFGS: 32 13:52:28 -83.616128 1.0064 BFGS: 33 13:52:29 -83.745497 1.0020 BFGS: 34 13:52:29 -83.875040 0.9978 BFGS: 35 13:52:29 -84.004774 0.9937 BFGS: 36 13:52:30 -84.134678 0.9896 BFGS: 37 13:52:30 -84.264755 0.9854 BFGS: 38 13:52:30 -84.394988 0.9814 BFGS: 39 13:52:31 -84.525353 0.9773 BFGS: 40 13:52:31 -84.655833 0.9734 BFGS: 41 13:52:31 -84.786408 0.9695 BFGS: 42 13:52:32 -84.917021 0.9656 BFGS: 43 13:52:32 -85.047651 0.9617 BFGS: 44 13:52:32 -85.178279 0.9577 BFGS: 45 13:52:33 -85.308846 0.9538 BFGS: 46 13:52:33 -85.439340 0.9500 BFGS: 47 13:52:33 -85.569699 0.9461 BFGS: 48 13:52:33 -85.699908 0.9422 BFGS: 49 13:52:34 -85.829941 0.9383 BFGS: 50 13:52:34 -85.959773 0.9344 BFGS: 51 13:52:34 -86.089384 0.9305 BFGS: 52 13:52:34 -86.218769 0.9267 BFGS: 53 13:52:34 -86.347894 0.9228 BFGS: 54 13:52:35 -86.476766 0.9190 BFGS: 55 13:52:35 -86.605382 0.9153 BFGS: 56 13:52:35 -86.733722 0.9115 BFGS: 57 13:52:36 -86.861824 0.9077 BFGS: 58 13:52:36 -86.989645 0.9038 BFGS: 59 13:52:36 -87.117242 0.9000 BFGS: 60 13:52:37 -87.244610 0.8961 BFGS: 61 13:52:37 -87.371760 0.8922 BFGS: 62 13:52:37 -87.498704 0.8882 BFGS: 63 13:52:37 -87.625468 0.8846 BFGS: 64 13:52:37 -87.752038 0.8806 BFGS: 65 13:52:38 -87.878465 0.8770 BFGS: 66 13:52:38 -88.004767 0.8731 BFGS: 67 13:52:38 -88.130966 0.8692 BFGS: 68 13:52:38 -88.257074 0.8652 BFGS: 69 13:52:38 -88.383101 0.8612 BFGS: 70 13:52:39 -88.509072 0.8571 BFGS: 71 13:52:39 -88.635004 0.8531 BFGS: 72 13:52:39 -88.760892 0.8490 BFGS: 73 13:52:39 -88.886768 0.8449 BFGS: 74 13:52:39 -89.012643 0.8410 BFGS: 75 13:52:40 -89.138500 0.8369 BFGS: 76 13:52:40 -89.264373 0.8327 BFGS: 77 13:52:40 -89.390267 0.8285 BFGS: 78 13:52:40 -89.516186 0.8242 BFGS: 79 13:52:40 -89.642134 0.8199 BFGS: 80 13:52:41 -89.768113 0.8156 BFGS: 81 13:52:41 -89.894122 0.8112 BFGS: 82 13:52:41 -90.020162 0.8070 BFGS: 83 13:52:41 -90.146229 0.8026 BFGS: 84 13:52:41 -90.272315 0.7981 BFGS: 85 13:52:41 -90.398419 0.7936 BFGS: 86 13:52:41 -90.524540 0.7892 BFGS: 87 13:52:41 -90.650668 0.7848 BFGS: 88 13:52:41 -90.776780 0.7802 BFGS: 89 13:52:42 -90.902878 0.7755 BFGS: 90 13:52:42 -91.028953 0.7709 BFGS: 91 13:52:42 -91.154998 0.7663 BFGS: 92 13:52:42 -91.280966 0.7616 BFGS: 93 13:52:42 -91.406867 0.7567 BFGS: 94 13:52:42 -91.532693 0.7518 BFGS: 95 13:52:42 -91.658424 0.7468 BFGS: 96 13:52:43 -91.784047 0.7418 BFGS: 97 13:52:43 -91.909547 0.7368 BFGS: 98 13:52:43 -92.034908 0.7316 BFGS: 99 13:52:43 -92.160121 0.7267 BFGS: 100 13:52:43 -92.285133 0.7216 BFGS: 101 13:52:43 -92.409955 0.7166 BFGS: 102 13:52:43 -92.534522 0.7112 BFGS: 103 13:52:43 -92.658866 0.7057 BFGS: 104 13:52:44 -92.782966 0.7002 BFGS: 105 13:52:44 -92.906799 0.6946 BFGS: 106 13:52:44 -93.030361 0.6892 BFGS: 107 13:52:44 -93.153582 0.6835 BFGS: 108 13:52:44 -93.276475 0.6777 BFGS: 109 13:52:44 -93.399020 0.6718 BFGS: 110 13:52:44 -93.521199 0.6701 BFGS: 111 13:52:45 -93.642983 0.6720 BFGS: 112 13:52:45 -93.764362 0.6736 BFGS: 113 13:52:45 -93.885286 0.6750 BFGS: 114 13:52:45 -94.005767 0.6760 BFGS: 115 13:52:45 -94.125740 0.6772 BFGS: 116 13:52:45 -94.245200 0.6779 BFGS: 117 13:52:45 -94.364148 0.6785 BFGS: 118 13:52:45 -94.482545 0.6790 BFGS: 119 13:52:45 -94.600380 0.6792 BFGS: 120 13:52:45 -94.717646 0.6792 BFGS: 121 13:52:46 -94.834275 0.6793 BFGS: 122 13:52:46 -94.950281 0.6789 BFGS: 123 13:52:46 -95.065632 0.6785 BFGS: 124 13:52:46 -95.180312 0.6778 BFGS: 125 13:52:46 -95.294311 0.6770 BFGS: 126 13:52:46 -95.407607 0.6760 BFGS: 127 13:52:46 -95.520179 0.6749 BFGS: 128 13:52:46 -95.632012 0.6737 BFGS: 129 13:52:46 -95.743073 0.6723 BFGS: 130 13:52:46 -95.853362 0.6709 BFGS: 131 13:52:46 -95.962842 0.6692 BFGS: 132 13:52:46 -96.071487 0.6674 BFGS: 133 13:52:47 -96.179315 0.6655 BFGS: 134 13:52:47 -96.286269 0.6634 BFGS: 135 13:52:47 -96.392359 0.6612 BFGS: 136 13:52:47 -96.497568 0.6589 BFGS: 137 13:52:48 -96.601881 0.6565 BFGS: 138 13:52:48 -96.705275 0.6539 BFGS: 139 13:52:48 -96.807739 0.6512 BFGS: 140 13:52:48 -96.909244 0.6485 BFGS: 141 13:52:49 -97.009790 0.6456 BFGS: 142 13:52:49 -97.109338 0.6425 BFGS: 143 13:52:49 -97.207886 0.6394 BFGS: 144 13:52:50 -97.305417 0.6360 BFGS: 145 13:52:50 -97.401914 0.6326 BFGS: 146 13:52:50 -97.497358 0.6290 BFGS: 147 13:52:50 -97.591732 0.6252 BFGS: 148 13:52:50 -97.685018 0.6213 BFGS: 149 13:52:51 -97.777201 0.6173 BFGS: 150 13:52:51 -97.868252 0.6130 BFGS: 151 13:52:51 -97.958152 0.6086 BFGS: 152 13:52:51 -98.046878 0.6040 BFGS: 153 13:52:52 -98.134429 0.5993 BFGS: 154 13:52:52 -98.220788 0.5943 BFGS: 155 13:52:52 -98.305934 0.5891 BFGS: 156 13:52:52 -98.389855 0.5837 BFGS: 157 13:52:53 -98.472552 0.5781 BFGS: 158 13:52:53 -98.553943 0.5723 BFGS: 159 13:52:53 -98.634046 0.5662 BFGS: 160 13:52:54 -98.712841 0.5596 BFGS: 161 13:52:54 -98.790283 0.5530 BFGS: 162 13:52:54 -98.866377 0.5461 BFGS: 163 13:52:54 -98.941106 0.5389 BFGS: 164 13:52:55 -99.014419 0.5314 BFGS: 165 13:52:55 -99.086321 0.5235 BFGS: 166 13:52:55 -99.156808 0.5155 BFGS: 167 13:52:55 -99.225853 0.5069 BFGS: 168 13:52:56 -99.293405 0.4980 BFGS: 169 13:52:56 -99.359474 0.4888 BFGS: 170 13:52:56 -99.424044 0.4791 BFGS: 171 13:52:56 -99.487088 0.4688 BFGS: 172 13:52:57 -99.548582 0.4582 BFGS: 173 13:52:57 -99.608491 0.4469 BFGS: 174 13:52:57 -99.666790 0.4351 BFGS: 175 13:52:57 -99.723476 0.4227 BFGS: 176 13:52:57 -99.778546 0.4097 BFGS: 177 13:52:57 -99.831880 0.3961 BFGS: 178 13:52:58 -99.883420 0.3818 BFGS: 179 13:52:58 -99.933148 0.3666 BFGS: 180 13:52:58 -99.981070 0.3506 BFGS: 181 13:52:58 -100.027212 0.3337 BFGS: 182 13:52:58 -100.071626 0.3159 BFGS: 183 13:52:59 -100.114291 0.3017 BFGS: 184 13:52:59 -100.155261 0.2995 BFGS: 185 13:52:59 -100.194651 0.2953 BFGS: 186 13:52:59 -100.232527 0.2894 BFGS: 187 13:52:59 -100.269126 0.2814 BFGS: 188 13:53:00 -100.304666 0.2699 BFGS: 189 13:53:00 -100.339722 0.2538 BFGS: 190 13:53:00 -100.375380 0.2302 BFGS: 191 13:53:01 -100.414579 0.2240 BFGS: 192 13:53:01 -100.450536 0.2221 BFGS: 193 13:53:01 -100.481822 0.2023 BFGS: 194 13:53:02 -100.502362 0.1830 BFGS: 195 13:53:02 -100.519120 0.1642 BFGS: 196 13:53:02 -100.532842 0.1456 BFGS: 197 13:53:03 -100.543659 0.1274 BFGS: 198 13:53:03 -100.551651 0.1094 BFGS: 199 13:53:03 -100.556938 0.0919 BFGS: 200 13:53:04 -100.559870 0.0749 BFGS: 201 13:53:04 -100.561148 0.0687 BFGS: 202 13:53:04 -100.564221 0.0732 BFGS: 203 13:53:05 -100.568523 0.0708 BFGS: 204 13:53:05 -100.572693 0.0654 BFGS: 205 13:53:05 -100.574879 0.0775 BFGS: 206 13:53:05 -100.576027 0.0858 BFGS: 207 13:53:06 -100.577127 0.0909 BFGS: 208 13:53:06 -100.578579 0.0928 BFGS: 209 13:53:06 -100.580018 0.0899 BFGS: 210 13:53:06 -100.581312 0.0840 BFGS: 211 13:53:07 -100.582813 0.0771 BFGS: 212 13:53:07 -100.585165 0.0694 BFGS: 213 13:53:07 -100.588286 0.0639 BFGS: 214 13:53:08 -100.592212 0.0750 BFGS: 215 13:53:08 -100.595719 0.0827 BFGS: 216 13:53:08 -100.599715 0.0697 BFGS: 217 13:53:08 -100.604560 0.0612 BFGS: 218 13:53:09 -100.608453 0.0545 BFGS: 219 13:53:09 -100.611688 0.0501 BFGS: 220 13:53:09 -100.614446 0.0482 BFGS: 221 13:53:10 -100.616782 0.0451 BFGS: 222 13:53:10 -100.618795 0.0414 BFGS: 223 13:53:10 -100.620537 0.0396 BFGS: 224 13:53:10 -100.622077 0.0355 BFGS: 225 13:53:10 -100.623508 0.0324 BFGS: 226 13:53:11 -100.624919 0.0312 BFGS: 227 13:53:11 -100.626107 0.0311 BFGS: 228 13:53:11 -100.627266 0.0388 BFGS: 229 13:53:11 -100.628211 0.0393 BFGS: 230 13:53:11 -100.629024 0.0330 BFGS: 231 13:53:12 -100.629948 0.0210 BFGS: 232 13:53:12 -100.630732 0.0112 BFGS: 233 13:53:12 -100.631117 0.0132 BFGS: 234 13:53:12 -100.631216 0.0083 BFGS: 235 13:53:13 -100.631253 0.0069 BFGS: 236 13:53:13 -100.631287 0.0071 BFGS: 237 13:53:13 -100.631320 0.0067 BFGS: 238 13:53:13 -100.631338 0.0065 BFGS: 239 13:53:14 -100.631348 0.0037 BFGS: 240 13:53:14 -100.631354 0.0019 BFGS: 241 13:53:14 -100.631357 0.0014 BFGS: 242 13:53:14 -100.631358 0.0015 BFGS: 243 13:53:14 -100.631359 0.0011 BFGS: 244 13:53:15 -100.631361 0.0007 BFGS: 245 13:53:15 -100.631361 0.0004 BFGS: 246 13:53:15 -100.631361 0.0004 BFGS: 247 13:53:15 -100.631361 0.0003 BFGS: 248 13:53:16 -100.631362 0.0001 BFGS: 249 13:53:16 -100.631362 0.0001 BFGS: 250 13:53:16 -100.631362 0.0001 BFGS: 251 13:53:16 -100.631362 0.0001 BFGS: 252 13:53:17 -100.631362 0.0001 BFGS: 253 13:53:17 -100.631362 0.0001 BFGS: 254 13:53:17 -100.631362 0.0001 BFGS: 255 13:53:17 -100.631362 0.0000 BFGS: 256 13:53:18 -100.631362 0.0000 BFGS: 257 13:53:18 -100.631362 0.0000 BFGS: 258 13:53:18 -100.631362 0.0000 BFGS: 259 13:53:19 -100.631362 0.0000 BFGS: 260 13:53:19 -100.631362 0.0000 BFGS: 261 13:53:19 -100.631362 0.0000 BFGS: 262 13:53:19 -100.631362 0.0000 BFGS: 263 13:53:20 -100.631362 0.0000 BFGS: 264 13:53:20 -100.631362 0.0000 BFGS: 265 13:53:20 -100.631362 0.0000 BFGS: 266 13:53:21 -100.631362 0.0000 BFGS: 267 13:53:21 -100.631362 0.0000 BFGS: 268 13:53:21 -100.631362 0.0000 BFGS: 269 13:53:22 -100.631362 0.0000 BFGS: 270 13:53:22 -100.631362 0.0000 Minimization converged after 270 steps. Maximum force component: 7.081971186853783e-09 eV/Angstrom Maximum stress component: 9.169608591726994e-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] [0.00000000e+00 0.00000000e+00 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 2.60643154e-33] [1.00000000e+00 6.35786373e-01 1.10951674e-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 1.29282324e-33] [6.35786373e-01 9.09423393e-33 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([[13.302792012756951, 2.909628427313907e-17, 5.605733204647978e-38], [-6.651396006378476, 11.520555824308124, -6.2544019292866816e-37], [1.0626167238123611e-37, -8.149583592247974e-38, 7.89219268191566]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.23039258e-25 -1.10087230e-09 5.70869852e-47] [ 9.53383375e-10 5.50436148e-10 -2.45259804e-47] [-9.53383375e-10 5.50436148e-10 -3.25610047e-47] [-1.23039258e-25 1.10087230e-09 -5.70869852e-47] [-9.53383375e-10 -5.50436148e-10 2.45259804e-47] [ 9.53383375e-10 -5.50436148e-10 3.25610047e-47] [-1.96763485e-30 3.78671504e-31 -2.79279611e-68] [ 1.96763485e-30 -3.78671504e-31 2.79279611e-68] [ 7.09970557e-25 -7.08197119e-09 1.41947767e-09] [ 6.13316696e-09 3.54098559e-09 1.41947767e-09] [-6.13316696e-09 3.54098559e-09 1.41947767e-09] [ 1.17210055e-25 7.08197119e-09 1.41947767e-09] [-6.13316696e-09 -3.54098559e-09 1.41947767e-09] [ 6.13316696e-09 -3.54098559e-09 1.41947767e-09] [-6.13316696e-09 -3.54098559e-09 -1.41947767e-09] [-7.09970557e-25 7.08197119e-09 -1.41947767e-09] [ 6.13316696e-09 -3.54098559e-09 -1.41947767e-09] [ 6.13316696e-09 3.54098559e-09 -1.41947767e-09] [-1.17210055e-25 -7.08197119e-09 -1.41947767e-09] [-6.13316696e-09 3.54098559e-09 -1.41947767e-09] [-4.00727362e-26 -2.20162294e-09 -2.98363502e-09] [ 1.90666139e-09 1.10081147e-09 -2.98363502e-09] [-1.90666139e-09 1.10081147e-09 -2.98363502e-09] [-2.96484562e-26 2.20162294e-09 -2.98363502e-09] [-1.90666139e-09 -1.10081147e-09 -2.98363502e-09] [ 1.90666139e-09 -1.10081147e-09 -2.98363502e-09] [-1.90666139e-09 -1.10081147e-09 2.98363502e-09] [ 4.00727362e-26 2.20162294e-09 2.98363502e-09] [ 1.90666139e-09 -1.10081147e-09 2.98363502e-09] [ 1.90666139e-09 1.10081147e-09 2.98363502e-09] [-3.83941850e-25 -2.20162294e-09 2.98363502e-09] [-1.90666139e-09 1.10081147e-09 2.98363502e-09] [-4.37252190e-31 -7.57343008e-31 -1.08112577e-09] [ 1.53038266e-30 1.89335752e-31 -1.08112577e-09] [-1.31175657e-30 7.57343008e-31 1.08112577e-09] [ 8.74504379e-31 -9.25110569e-48 1.08112577e-09] [ 9.71681836e-26 1.61521236e-09 1.29705047e-31] [-1.39881493e-09 -8.07606179e-10 -3.24262618e-32] [ 1.39881493e-09 -8.07606179e-10 1.94557571e-31] [-4.41037298e-25 -1.61521236e-09 8.37586741e-47] [ 1.39881493e-09 8.07606179e-10 6.48525236e-32] [-1.39881493e-09 8.07606179e-10 -1.29705047e-31] [ 1.40971976e-09 3.08319397e-27 5.94049192e-48] [-7.04859878e-10 1.22085312e-09 -1.91314945e-30] [-7.04859878e-10 -1.22085312e-09 6.03384814e-47] [-1.40971976e-09 -3.08290996e-27 -2.59410094e-31] [ 7.04859878e-10 -1.22085312e-09 -1.54024743e-31] [ 7.04859878e-10 1.22085312e-09 2.59410094e-31] [-1.40971976e-09 -3.08243662e-27 -2.59410094e-31] [ 7.04859878e-10 -1.22085312e-09 -3.89115141e-31] [ 7.04859878e-10 1.22085312e-09 4.53967665e-31] [ 1.40971976e-09 3.08300463e-27 1.03764038e-30] [-7.04859878e-10 1.22085312e-09 6.48525236e-31] [-7.04859878e-10 -1.22085312e-09 -5.18820189e-31] [ 3.44274492e-09 3.20958367e-09 2.43196963e-32] [-4.50095345e-09 1.37671272e-09 8.10656545e-33] [ 1.05820853e-09 -4.58629639e-09 -7.09324477e-32] [-3.44274492e-09 -3.20958367e-09 1.51929049e-46] [ 4.50095345e-09 -1.37671272e-09 9.03578077e-47] [-1.05820853e-09 4.58629639e-09 -2.42286857e-46] [ 1.05820853e-09 4.58629639e-09 -2.33368376e-46] [ 3.44274492e-09 -3.20958367e-09 1.80944175e-46] [-4.50095345e-09 -1.37671272e-09 5.24242007e-47] [-1.05820853e-09 -4.58629639e-09 -3.44529031e-32] [-3.44274492e-09 3.20958367e-09 -3.64795445e-32] [ 4.50095345e-09 1.37671272e-09 -2.83729791e-32] [-5.25533719e-09 3.25772475e-09 1.29705047e-31] [-1.93603795e-10 -6.18011788e-09 3.19661206e-46] [ 5.44894098e-09 2.92239314e-09 -1.28582443e-46] [ 5.25533719e-09 -3.25772475e-09 -1.29705047e-31] [ 1.93603795e-10 6.18011788e-09 -3.19661206e-46] [-5.44894098e-09 -2.92239314e-09 1.28582443e-46] [ 5.44894098e-09 -2.92239314e-09 6.48525236e-32] [-5.25533719e-09 -3.25772475e-09 6.48525236e-32] [-1.93603795e-10 6.18011788e-09 -6.48525236e-32] [-5.44894098e-09 2.92239314e-09 -6.48525236e-32] [ 5.25533719e-09 3.25772475e-09 -6.48525236e-32] [ 1.93603795e-10 -6.18011788e-09 6.48525236e-32] [-4.24206244e-25 -3.29205665e-09 3.83258711e-09] [ 2.85100469e-09 1.64602832e-09 3.83258711e-09] [-2.85100469e-09 1.64602832e-09 3.83258711e-09] [ 7.68075358e-25 3.29205665e-09 3.83258711e-09] [-2.85100469e-09 -1.64602832e-09 3.83258711e-09] [ 2.85100469e-09 -1.64602832e-09 3.83258711e-09] [-2.85100469e-09 -1.64602832e-09 -3.83258711e-09] [ 8.03371304e-26 3.29205665e-09 -3.83258711e-09] [ 2.85100469e-09 -1.64602832e-09 -3.83258711e-09] [ 2.85100469e-09 1.64602832e-09 -3.83258711e-09] [-4.24206244e-25 -3.29205665e-09 -3.83258711e-09] [-2.85100469e-09 1.64602832e-09 -3.83258711e-09]] stress = [-9.16960859e-11 -9.16960859e-11 4.80113657e-11 -1.80754070e-34 6.53090316e-49 4.03409211e-26] energy per atom = -1.093819148769177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0