element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 10:21:07 -81.923677 4.655953 BFGS: 1 10:21:07 -85.468037 3.386098 BFGS: 2 10:21:07 -88.349989 2.180672 BFGS: 3 10:21:07 -90.400055 1.054944 BFGS: 4 10:21:08 -91.462076 0.592241 BFGS: 5 10:21:08 -91.650291 0.466827 BFGS: 6 10:21:08 -91.757715 0.477570 BFGS: 7 10:21:08 -91.907053 0.485617 BFGS: 8 10:21:09 -92.066986 0.499636 BFGS: 9 10:21:09 -92.273885 0.624135 BFGS: 10 10:21:09 -92.504747 0.834499 BFGS: 11 10:21:09 -92.744480 1.121986 BFGS: 12 10:21:10 -92.986856 1.526939 BFGS: 13 10:21:10 -93.226446 1.956350 BFGS: 14 10:21:10 -93.463118 2.400002 BFGS: 15 10:21:10 -93.710777 2.835834 BFGS: 16 10:21:10 -94.006539 3.226481 BFGS: 17 10:21:11 -94.404811 3.521042 BFGS: 18 10:21:11 -94.951570 3.670328 BFGS: 19 10:21:11 -95.657565 3.644935 BFGS: 20 10:21:11 -96.477692 3.454657 BFGS: 21 10:21:12 -97.341193 3.152656 BFGS: 22 10:21:12 -98.206046 2.807375 BFGS: 23 10:21:12 -99.041225 2.400194 BFGS: 24 10:21:12 -99.811509 1.950286 BFGS: 25 10:21:13 -100.476450 1.473248 BFGS: 26 10:21:13 -100.991964 0.984713 BFGS: 27 10:21:13 -101.319809 0.497011 BFGS: 28 10:21:13 -101.433827 0.293621 BFGS: 29 10:21:14 -101.476910 0.271248 BFGS: 30 10:21:14 -101.563557 0.241275 BFGS: 31 10:21:14 -101.606782 0.219471 BFGS: 32 10:21:14 -101.636434 0.191116 BFGS: 33 10:21:14 -101.655387 0.129787 BFGS: 34 10:21:15 -101.666683 0.083572 BFGS: 35 10:21:15 -101.673179 0.105612 BFGS: 36 10:21:15 -101.679963 0.106526 BFGS: 37 10:21:15 -101.689603 0.132906 BFGS: 38 10:21:16 -101.703840 0.134284 BFGS: 39 10:21:16 -101.719157 0.116468 BFGS: 40 10:21:16 -101.730434 0.117263 BFGS: 41 10:21:16 -101.737689 0.096658 BFGS: 42 10:21:17 -101.743630 0.078179 BFGS: 43 10:21:17 -101.749450 0.073568 BFGS: 44 10:21:17 -101.754280 0.077054 BFGS: 45 10:21:17 -101.757926 0.070173 BFGS: 46 10:21:18 -101.761196 0.071923 BFGS: 47 10:21:18 -101.764294 0.077182 BFGS: 48 10:21:18 -101.766723 0.080748 BFGS: 49 10:21:18 -101.768475 0.083536 BFGS: 50 10:21:19 -101.770128 0.084189 BFGS: 51 10:21:19 -101.772415 0.082844 BFGS: 52 10:21:19 -101.775902 0.079156 BFGS: 53 10:21:19 -101.780805 0.087057 BFGS: 54 10:21:20 -101.785897 0.085186 BFGS: 55 10:21:20 -101.791368 0.095446 BFGS: 56 10:21:20 -101.797076 0.101135 BFGS: 57 10:21:20 -101.802883 0.104083 BFGS: 58 10:21:21 -101.808704 0.105273 BFGS: 59 10:21:21 -101.814478 0.105244 BFGS: 60 10:21:21 -101.820163 0.104315 BFGS: 61 10:21:21 -101.825733 0.102681 BFGS: 62 10:21:21 -101.831176 0.100469 BFGS: 63 10:21:22 -101.836484 0.097769 BFGS: 64 10:21:22 -101.841657 0.094646 BFGS: 65 10:21:22 -101.846701 0.091151 BFGS: 66 10:21:23 -101.851622 0.087330 BFGS: 67 10:21:23 -101.856430 0.083220 BFGS: 68 10:21:23 -101.861136 0.078855 BFGS: 69 10:21:23 -101.865743 0.074267 BFGS: 70 10:21:23 -101.870286 0.069264 BFGS: 71 10:21:24 -101.874786 0.066721 BFGS: 72 10:21:24 -101.879234 0.067545 BFGS: 73 10:21:24 -101.883631 0.067744 BFGS: 74 10:21:24 -101.887983 0.069355 BFGS: 75 10:21:25 -101.892295 0.072177 BFGS: 76 10:21:25 -101.896574 0.074799 BFGS: 77 10:21:25 -101.900824 0.077174 BFGS: 78 10:21:25 -101.905049 0.079263 BFGS: 79 10:21:26 -101.909249 0.081031 BFGS: 80 10:21:26 -101.913427 0.082448 BFGS: 81 10:21:26 -101.917582 0.083490 BFGS: 82 10:21:26 -101.921712 0.084133 BFGS: 83 10:21:27 -101.925815 0.084358 BFGS: 84 10:21:27 -101.929890 0.084148 BFGS: 85 10:21:27 -101.933932 0.083486 BFGS: 86 10:21:27 -101.937940 0.082359 BFGS: 87 10:21:28 -101.941913 0.080758 BFGS: 88 10:21:28 -101.945851 0.078677 BFGS: 89 10:21:28 -101.949758 0.076115 BFGS: 90 10:21:28 -101.953641 0.073083 BFGS: 91 10:21:28 -101.957513 0.069604 BFGS: 92 10:21:29 -101.961395 0.065726 BFGS: 93 10:21:29 -101.965315 0.066599 BFGS: 94 10:21:29 -101.969313 0.069016 BFGS: 95 10:21:29 -101.973439 0.070560 BFGS: 96 10:21:30 -101.977755 0.071063 BFGS: 97 10:21:30 -101.982334 0.070334 BFGS: 98 10:21:30 -101.987253 0.071681 BFGS: 99 10:21:30 -101.992588 0.074438 BFGS: 100 10:21:30 -101.998399 0.081656 BFGS: 101 10:21:31 -102.004714 0.091151 BFGS: 102 10:21:31 -102.011503 0.097691 BFGS: 103 10:21:31 -102.018641 0.099672 BFGS: 104 10:21:31 -102.025861 0.094902 BFGS: 105 10:21:31 -102.032707 0.080298 BFGS: 106 10:21:32 -102.038543 0.057242 BFGS: 107 10:21:32 -102.041995 0.042418 BFGS: 108 10:21:32 -102.044611 0.034856 BFGS: 109 10:21:32 -102.045905 0.025731 BFGS: 110 10:21:33 -102.046667 0.022452 BFGS: 111 10:21:33 -102.047271 0.018284 BFGS: 112 10:21:33 -102.047656 0.012521 BFGS: 113 10:21:33 -102.047863 0.007856 BFGS: 114 10:21:33 -102.048002 0.007254 BFGS: 115 10:21:34 -102.048099 0.007172 BFGS: 116 10:21:34 -102.048140 0.007026 BFGS: 117 10:21:34 -102.048153 0.006925 BFGS: 118 10:21:34 -102.048162 0.006826 BFGS: 119 10:21:35 -102.048183 0.006596 BFGS: 120 10:21:35 -102.048220 0.006171 BFGS: 121 10:21:35 -102.048268 0.005596 BFGS: 122 10:21:35 -102.048302 0.005231 BFGS: 123 10:21:35 -102.048314 0.005204 BFGS: 124 10:21:36 -102.048320 0.005269 BFGS: 125 10:21:36 -102.048326 0.005326 BFGS: 126 10:21:36 -102.048334 0.005299 BFGS: 127 10:21:36 -102.048339 0.005153 BFGS: 128 10:21:36 -102.048342 0.004961 BFGS: 129 10:21:37 -102.048345 0.004772 BFGS: 130 10:21:37 -102.048348 0.004598 BFGS: 131 10:21:37 -102.048350 0.004492 BFGS: 132 10:21:37 -102.048353 0.004458 BFGS: 133 10:21:37 -102.048357 0.004471 BFGS: 134 10:21:38 -102.048368 0.004537 BFGS: 135 10:21:38 -102.048394 0.004952 BFGS: 136 10:21:38 -102.048460 0.006928 BFGS: 137 10:21:38 -102.048616 0.009660 BFGS: 138 10:21:38 -102.048786 0.011455 BFGS: 139 10:21:39 -102.048975 0.012847 BFGS: 140 10:21:39 -102.049177 0.013864 BFGS: 141 10:21:39 -102.049388 0.014634 BFGS: 142 10:21:39 -102.049607 0.015230 BFGS: 143 10:21:39 -102.049830 0.015695 BFGS: 144 10:21:40 -102.050058 0.016059 BFGS: 145 10:21:40 -102.050288 0.016362 BFGS: 146 10:21:40 -102.050520 0.016810 BFGS: 147 10:21:40 -102.050753 0.017185 BFGS: 148 10:21:40 -102.050988 0.017494 BFGS: 149 10:21:41 -102.051223 0.017745 BFGS: 150 10:21:41 -102.051458 0.017944 BFGS: 151 10:21:41 -102.051693 0.018097 BFGS: 152 10:21:41 -102.051927 0.018208 BFGS: 153 10:21:41 -102.052161 0.018283 BFGS: 154 10:21:42 -102.052393 0.018324 BFGS: 155 10:21:42 -102.052625 0.018335 BFGS: 156 10:21:42 -102.052855 0.018319 BFGS: 157 10:21:42 -102.053084 0.018280 BFGS: 158 10:21:42 -102.053311 0.018218 BFGS: 159 10:21:43 -102.053537 0.018138 BFGS: 160 10:21:43 -102.053760 0.018040 BFGS: 161 10:21:43 -102.053982 0.017927 BFGS: 162 10:21:43 -102.054201 0.017800 BFGS: 163 10:21:43 -102.054418 0.017661 BFGS: 164 10:21:44 -102.054633 0.017511 BFGS: 165 10:21:44 -102.054846 0.017351 BFGS: 166 10:21:44 -102.055056 0.017182 BFGS: 167 10:21:44 -102.055264 0.017005 BFGS: 168 10:21:44 -102.055469 0.016821 BFGS: 169 10:21:45 -102.055672 0.016632 BFGS: 170 10:21:45 -102.055872 0.016436 BFGS: 171 10:21:45 -102.056070 0.016236 BFGS: 172 10:21:45 -102.056265 0.016031 BFGS: 173 10:21:46 -102.056457 0.015822 BFGS: 174 10:21:46 -102.056646 0.015610 BFGS: 175 10:21:46 -102.056833 0.015395 BFGS: 176 10:21:46 -102.057017 0.015177 BFGS: 177 10:21:46 -102.057198 0.014957 BFGS: 178 10:21:47 -102.057377 0.014735 BFGS: 179 10:21:47 -102.057552 0.014511 BFGS: 180 10:21:47 -102.057725 0.014285 BFGS: 181 10:21:47 -102.057895 0.014058 BFGS: 182 10:21:47 -102.058063 0.013829 BFGS: 183 10:21:48 -102.058227 0.013599 BFGS: 184 10:21:48 -102.058389 0.013369 BFGS: 185 10:21:48 -102.058547 0.013137 BFGS: 186 10:21:48 -102.058703 0.012905 BFGS: 187 10:21:48 -102.058856 0.012672 BFGS: 188 10:21:49 -102.059007 0.012439 BFGS: 189 10:21:49 -102.059154 0.012205 BFGS: 190 10:21:49 -102.059299 0.011970 BFGS: 191 10:21:49 -102.059441 0.011736 BFGS: 192 10:21:49 -102.059580 0.011501 BFGS: 193 10:21:50 -102.059716 0.011266 BFGS: 194 10:21:50 -102.059849 0.011030 BFGS: 195 10:21:50 -102.059979 0.010795 BFGS: 196 10:21:50 -102.060107 0.010559 BFGS: 197 10:21:50 -102.060232 0.010323 BFGS: 198 10:21:51 -102.060354 0.010088 BFGS: 199 10:21:51 -102.060473 0.009852 BFGS: 200 10:21:51 -102.060589 0.009616 BFGS: 201 10:21:51 -102.060703 0.009380 BFGS: 202 10:21:51 -102.060813 0.009145 BFGS: 203 10:21:52 -102.060921 0.008909 BFGS: 204 10:21:52 -102.061026 0.008673 BFGS: 205 10:21:52 -102.061128 0.008438 BFGS: 206 10:21:52 -102.061228 0.008203 BFGS: 207 10:21:52 -102.061324 0.007967 BFGS: 208 10:21:53 -102.061418 0.007732 BFGS: 209 10:21:53 -102.061509 0.007497 BFGS: 210 10:21:53 -102.061597 0.007262 BFGS: 211 10:21:53 -102.061683 0.007028 BFGS: 212 10:21:53 -102.061765 0.006793 BFGS: 213 10:21:53 -102.061845 0.006559 BFGS: 214 10:21:54 -102.061922 0.006324 BFGS: 215 10:21:54 -102.061996 0.006090 BFGS: 216 10:21:54 -102.062067 0.005856 BFGS: 217 10:21:54 -102.062136 0.005623 BFGS: 218 10:21:54 -102.062202 0.005389 BFGS: 219 10:21:55 -102.062265 0.005156 BFGS: 220 10:21:55 -102.062325 0.004923 BFGS: 221 10:21:55 -102.062382 0.004690 BFGS: 222 10:21:55 -102.062437 0.004457 BFGS: 223 10:21:55 -102.062489 0.004225 BFGS: 224 10:21:56 -102.062538 0.003992 BFGS: 225 10:21:56 -102.062584 0.003760 BFGS: 226 10:21:56 -102.062628 0.003529 BFGS: 227 10:21:56 -102.062668 0.003297 BFGS: 228 10:21:56 -102.062706 0.003066 BFGS: 229 10:21:56 -102.062742 0.002835 BFGS: 230 10:21:57 -102.062774 0.002604 BFGS: 231 10:21:57 -102.062804 0.002373 BFGS: 232 10:21:57 -102.062831 0.002143 BFGS: 233 10:21:57 -102.062855 0.001913 BFGS: 234 10:21:57 -102.062877 0.001683 BFGS: 235 10:21:57 -102.062896 0.001454 BFGS: 236 10:21:58 -102.062912 0.001225 BFGS: 237 10:21:58 -102.062925 0.000996 BFGS: 238 10:21:58 -102.062936 0.000768 BFGS: 239 10:21:58 -102.062943 0.000540 BFGS: 240 10:21:58 -102.062949 0.000313 BFGS: 241 10:21:59 -102.062951 0.000096 BFGS: 242 10:21:59 -102.062951 0.000031 BFGS: 243 10:21:59 -102.062951 0.000022 BFGS: 244 10:21:59 -102.062951 0.000007 BFGS: 245 10:21:59 -102.062951 0.000006 BFGS: 246 10:21:59 -102.062951 0.000004 BFGS: 247 10:22:00 -102.062951 0.000003 BFGS: 248 10:22:00 -102.062951 0.000002 BFGS: 249 10:22:00 -102.062951 0.000001 BFGS: 250 10:22:00 -102.062951 0.000000 BFGS: 251 10:22:00 -102.062951 0.000000 BFGS: 252 10:22:01 -102.062951 0.000000 BFGS: 253 10:22:01 -102.062951 0.000000 BFGS: 254 10:22:01 -102.062951 0.000000 BFGS: 255 10:22:01 -102.062951 0.000000 BFGS: 256 10:22:01 -102.062951 0.000000 Minimization converged after 256 steps. Maximum force component: 5.117433537763068e-09 eV/Angstrom Maximum stress component: 1.9348907638058993e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.52410214e-02 4.75305438e-01 7.21731909e-01] [5.24694562e-01 5.89935583e-01 3.88398576e-01] [4.10064417e-01 9.34758979e-01 5.50652425e-02] [9.34758979e-01 5.24694562e-01 7.21731909e-01] [4.75305438e-01 4.10064417e-01 3.88398576e-01] [5.89935583e-01 6.52410214e-02 5.50652425e-02] [4.75305438e-01 6.52410214e-02 9.44934758e-01] [5.89935583e-01 5.24694562e-01 2.78268091e-01] [9.34758979e-01 4.10064417e-01 6.11601424e-01] [5.24694562e-01 9.34758979e-01 9.44934758e-01] [4.10064417e-01 4.75305438e-01 2.78268091e-01] [6.52410214e-02 5.89935583e-01 6.11601424e-01] [1.70657638e-01 6.36664724e-01 7.53322712e-01] [3.63335276e-01 5.33992913e-01 4.19989379e-01] [4.66007087e-01 8.29342362e-01 8.66560457e-02] [8.29342362e-01 3.63335276e-01 7.53322712e-01] [6.36664724e-01 4.66007087e-01 4.19989379e-01] [5.33992913e-01 1.70657638e-01 8.66560457e-02] [6.36664724e-01 1.70657638e-01 9.13343954e-01] [5.33992913e-01 3.63335276e-01 2.46677288e-01] [8.29342362e-01 4.66007087e-01 5.80010621e-01] [3.63335276e-01 8.29342362e-01 9.13343954e-01] [4.66007087e-01 6.36664724e-01 2.46677288e-01] [1.70657638e-01 5.33992913e-01 5.80010621e-01] [9.39479731e-01 3.20060697e-01 7.51821797e-01] [6.79939303e-01 6.19419034e-01 4.18488464e-01] [3.80580966e-01 6.05202686e-02 8.51551305e-02] [6.05202686e-02 6.79939303e-01 7.51821797e-01] [3.20060697e-01 3.80580966e-01 4.18488464e-01] [6.19419034e-01 9.39479731e-01 8.51551305e-02] [3.20060697e-01 9.39479731e-01 9.14844870e-01] [6.19419034e-01 6.79939303e-01 2.48178203e-01] [6.05202686e-02 3.80580966e-01 5.81511536e-01] [6.79939303e-01 6.05202686e-02 9.14844870e-01] [3.80580966e-01 3.20060697e-01 2.48178203e-01] [9.39479731e-01 6.19419034e-01 5.81511536e-01] [1.68637573e-01 7.31356172e-01 9.17562742e-01] [2.68643828e-01 4.37281400e-01 5.84229408e-01] [5.62718600e-01 8.31362427e-01 2.50896075e-01] [8.31362427e-01 2.68643828e-01 9.17562742e-01] [7.31356172e-01 5.62718600e-01 5.84229408e-01] [4.37281400e-01 1.68637573e-01 2.50896075e-01] [7.31356172e-01 1.68637573e-01 7.49103925e-01] [4.37281400e-01 2.68643828e-01 8.24372584e-02] [8.31362427e-01 5.62718600e-01 4.15770592e-01] [2.68643828e-01 8.31362427e-01 7.49103925e-01] [5.62718600e-01 7.31356172e-01 8.24372584e-02] [1.68637573e-01 4.37281400e-01 4.15770592e-01] [3.88501641e-01 5.90557631e-17 1.00000000e+00] [9.52225391e-17 3.88501641e-01 6.66666667e-01] [6.11498359e-01 6.11498359e-01 3.33333333e-01] [6.11498359e-01 5.90557631e-17 1.00000000e+00] [2.38056348e-16 6.11498359e-01 6.66666667e-01] [3.88501641e-01 3.88501641e-01 3.33333333e-01] [5.63412686e-01 1.26825372e-01 1.00000000e+00] [8.73174628e-01 4.36587314e-01 6.66666667e-01] [5.63412686e-01 4.36587314e-01 3.33333333e-01] [4.36587314e-01 8.73174628e-01 1.00000000e+00] [1.26825372e-01 5.63412686e-01 6.66666667e-01] [4.36587314e-01 5.63412686e-01 3.33333333e-01] [1.46408167e-01 6.99984157e-01 8.01501717e-01] [3.00015843e-01 4.46424010e-01 4.68168384e-01] [5.53575990e-01 8.53591833e-01 1.34835051e-01] [8.53591833e-01 3.00015843e-01 8.01501717e-01] [6.99984157e-01 5.53575990e-01 4.68168384e-01] [4.46424010e-01 1.46408167e-01 1.34835051e-01] [6.99984157e-01 1.46408167e-01 8.65164949e-01] [4.46424010e-01 3.00015843e-01 1.98498283e-01] [8.53591833e-01 5.53575990e-01 5.31831616e-01] [3.00015843e-01 8.53591833e-01 8.65164949e-01] [5.53575990e-01 6.99984157e-01 1.98498283e-01] [1.46408167e-01 4.46424010e-01 5.31831616e-01]] cellpar = Cell([[18.654793877086483, 2.991971566607086e-17, 7.105805580834126e-38], [-9.327396938543242, 16.15552539991931, 8.251036684281882e-37], [5.4609988347041675e-37, 5.687105853286001e-36, 12.402152594150198]]) forces = [[ 8.46075232e-10 -2.03082749e-09 2.09572857e-11] [ 1.33571058e-09 1.74813639e-09 2.09572857e-11] [-2.18178582e-09 2.82691102e-10 2.09572857e-11] [-8.46075232e-10 2.03082749e-09 2.09572857e-11] [-1.33571058e-09 -1.74813639e-09 2.09572857e-11] [ 2.18178582e-09 -2.82691102e-10 2.09572857e-11] [-2.18178582e-09 -2.82691102e-10 -2.09572857e-11] [ 8.46075232e-10 2.03082749e-09 -2.09572857e-11] [ 1.33571058e-09 -1.74813639e-09 -2.09572857e-11] [ 2.18178582e-09 2.82691102e-10 -2.09572857e-11] [-8.46075232e-10 -2.03082749e-09 -2.09572857e-11] [-1.33571058e-09 1.74813639e-09 -2.09572857e-11] [ 9.79492757e-10 -1.24291517e-09 -1.87292733e-09] [ 5.86649731e-10 1.46972319e-09 -1.87292733e-09] [-1.56614249e-09 -2.26808027e-10 -1.87292733e-09] [-9.79492757e-10 1.24291517e-09 -1.87292733e-09] [-5.86649731e-10 -1.46972319e-09 -1.87292733e-09] [ 1.56614249e-09 2.26808027e-10 -1.87292733e-09] [-1.56614249e-09 2.26808027e-10 1.87292733e-09] [ 9.79492757e-10 1.24291517e-09 1.87292733e-09] [ 5.86649731e-10 -1.46972319e-09 1.87292733e-09] [ 1.56614249e-09 -2.26808027e-10 1.87292733e-09] [-9.79492757e-10 -1.24291517e-09 1.87292733e-09] [-5.86649731e-10 1.46972319e-09 1.87292733e-09] [-9.40851425e-10 2.67629526e-10 -2.64131210e-10] [ 2.38651744e-10 -9.48615998e-10 -2.64131210e-10] [ 7.02199681e-10 6.80986472e-10 -2.64131210e-10] [ 9.40851425e-10 -2.67629526e-10 -2.64131210e-10] [-2.38651744e-10 9.48615998e-10 -2.64131210e-10] [-7.02199681e-10 -6.80986472e-10 -2.64131210e-10] [ 7.02199681e-10 -6.80986472e-10 2.64131210e-10] [-9.40851425e-10 -2.67629526e-10 2.64131210e-10] [ 2.38651744e-10 9.48615998e-10 2.64131210e-10] [-7.02199681e-10 6.80986472e-10 2.64131210e-10] [ 9.40851425e-10 2.67629526e-10 2.64131210e-10] [-2.38651744e-10 -9.48615998e-10 2.64131210e-10] [ 4.93702858e-10 2.00730431e-09 5.11743354e-09] [-1.98522796e-09 -5.76092939e-10 5.11743354e-09] [ 1.49152510e-09 -1.43121137e-09 5.11743354e-09] [-4.93702858e-10 -2.00730431e-09 5.11743354e-09] [ 1.98522796e-09 5.76092939e-10 5.11743354e-09] [-1.49152510e-09 1.43121137e-09 5.11743354e-09] [ 1.49152510e-09 1.43121137e-09 -5.11743354e-09] [ 4.93702858e-10 -2.00730431e-09 -5.11743354e-09] [-1.98522796e-09 5.76092939e-10 -5.11743354e-09] [-1.49152510e-09 -1.43121137e-09 -5.11743354e-09] [-4.93702858e-10 2.00730431e-09 -5.11743354e-09] [ 1.98522796e-09 -5.76092939e-10 -5.11743354e-09] [ 4.44767680e-09 7.13133588e-27 1.63059555e-30] [-2.22383840e-09 3.85180109e-09 -4.07648888e-31] [-2.22383840e-09 -3.85180109e-09 -6.52238221e-30] [-4.44767680e-09 -7.13558404e-27 1.63059555e-30] [ 2.22383840e-09 -3.85180109e-09 1.63059555e-30] [ 2.22383840e-09 3.85180109e-09 2.13662919e-46] [ 6.93448877e-26 -1.22953282e-09 8.15297777e-31] [ 1.06480665e-09 6.14766409e-10 1.63059555e-30] [-1.06480665e-09 6.14766409e-10 2.86937071e-47] [-1.55586261e-25 1.22953282e-09 2.54780555e-30] [-1.06480665e-09 -6.14766409e-10 -1.63059555e-30] [ 1.06480665e-09 -6.14766409e-10 1.63059555e-30] [-2.65979920e-09 2.01838313e-10 -4.17359913e-09] [ 1.15510249e-09 -2.40437283e-09 -4.17359913e-09] [ 1.50469671e-09 2.20253452e-09 -4.17359913e-09] [ 2.65979920e-09 -2.01838313e-10 -4.17359913e-09] [-1.15510249e-09 2.40437283e-09 -4.17359913e-09] [-1.50469671e-09 -2.20253452e-09 -4.17359913e-09] [ 1.50469671e-09 -2.20253452e-09 4.17359913e-09] [-2.65979920e-09 -2.01838313e-10 4.17359913e-09] [ 1.15510249e-09 2.40437283e-09 4.17359913e-09] [-1.50469671e-09 2.20253452e-09 4.17359913e-09] [ 2.65979920e-09 2.01838313e-10 4.17359913e-09] [-1.15510249e-09 -2.40437283e-09 4.17359913e-09]] stress = [ 1.93489076e-11 1.93489076e-11 -1.64850317e-11 -1.46380188e-47 -3.09060457e-48 2.03276680e-27] energy per atom = -1.4175409876401401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0