element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 15:51:06 -461.330765 4.897879 BFGS: 1 15:51:06 -462.000566 14.061161 BFGS: 2 15:51:07 -460.890719 6.979327 BFGS: 3 15:51:08 -463.338554 4.594453 BFGS: 4 15:51:08 -463.328910 11.777527 BFGS: 5 15:51:09 -462.232809 13.755143 BFGS: 6 15:51:10 -464.544737 5.256018 BFGS: 7 15:51:10 -463.985795 11.497351 BFGS: 8 15:51:11 -459.362905 9.690186 BFGS: 9 15:51:12 -464.041981 4.910423 BFGS: 10 15:51:13 -464.491923 5.883295 BFGS: 11 15:51:14 -465.020510 9.982353 BFGS: 12 15:51:15 -465.744107 9.617407 BFGS: 13 15:51:16 -464.970681 17.283197 BFGS: 14 15:51:17 -466.940839 3.177572 BFGS: 15 15:51:18 -467.421963 5.743863 BFGS: 16 15:51:20 -467.564295 4.403140 BFGS: 17 15:51:21 -467.717425 1.076288 BFGS: 18 15:51:21 -467.824297 0.954085 BFGS: 19 15:51:22 -467.915244 1.067388 BFGS: 20 15:51:23 -467.969630 0.835720 BFGS: 21 15:51:23 -468.037535 0.801264 BFGS: 22 15:51:24 -468.083817 1.072066 BFGS: 23 15:51:25 -468.135100 1.499648 BFGS: 24 15:51:25 -468.186802 0.833049 BFGS: 25 15:51:27 -468.226609 0.666987 BFGS: 26 15:51:29 -468.227500 4.106859 BFGS: 27 15:51:30 -468.295854 0.250121 BFGS: 28 15:51:31 -468.315767 0.266662 BFGS: 29 15:51:32 -468.345674 0.784665 BFGS: 30 15:51:34 -468.353242 0.535438 BFGS: 31 15:51:35 -468.361424 0.296703 BFGS: 32 15:51:36 -468.374113 0.330688 BFGS: 33 15:51:37 -468.386989 0.553005 BFGS: 34 15:51:38 -468.401749 0.954847 BFGS: 35 15:51:39 -468.418803 1.187652 BFGS: 36 15:51:40 -468.438507 1.221781 BFGS: 37 15:51:42 -468.458556 1.169668 BFGS: 38 15:51:43 -468.478357 1.102330 BFGS: 39 15:51:44 -468.497442 1.035229 BFGS: 40 15:51:45 -468.515845 0.980681 BFGS: 41 15:51:46 -468.534282 0.935980 BFGS: 42 15:51:47 -468.552088 0.921271 BFGS: 43 15:51:48 -468.568806 0.895996 BFGS: 44 15:51:49 -468.584992 0.856937 BFGS: 45 15:51:50 -468.600645 0.809908 BFGS: 46 15:51:52 -468.615881 0.755733 BFGS: 47 15:51:54 -468.630611 0.701523 BFGS: 48 15:51:55 -468.644887 0.646069 BFGS: 49 15:51:57 -468.658619 0.593512 BFGS: 50 15:51:58 -468.671839 0.541133 BFGS: 51 15:51:59 -468.684453 0.492356 BFGS: 52 15:52:00 -468.696489 0.443867 BFGS: 53 15:52:01 -468.707841 0.399686 BFGS: 54 15:52:02 -468.718544 0.355616 BFGS: 55 15:52:03 -468.728462 0.317172 BFGS: 56 15:52:04 -468.738005 0.278182 BFGS: 57 15:52:05 -468.747016 0.243805 BFGS: 58 15:52:06 -468.754668 0.221162 BFGS: 59 15:52:06 -468.761434 0.189622 BFGS: 60 15:52:08 -468.767182 0.166805 BFGS: 61 15:52:09 -468.772157 0.171049 BFGS: 62 15:52:11 -468.776025 0.179560 BFGS: 63 15:52:12 -468.779231 0.183880 BFGS: 64 15:52:13 -468.782221 0.177462 BFGS: 65 15:52:14 -468.788670 0.167510 BFGS: 66 15:52:16 -468.792188 0.232027 BFGS: 67 15:52:17 -468.796889 0.288489 BFGS: 68 15:52:18 -468.804390 0.330397 BFGS: 69 15:52:20 -468.814735 0.360025 BFGS: 70 15:52:21 -468.825884 0.395392 BFGS: 71 15:52:22 -468.835668 0.409872 BFGS: 72 15:52:23 -468.844832 0.414064 BFGS: 73 15:52:24 -468.853609 0.412153 BFGS: 74 15:52:24 -468.862088 0.406269 BFGS: 75 15:52:25 -468.870303 0.397607 BFGS: 76 15:52:26 -468.878264 0.386939 BFGS: 77 15:52:27 -468.885970 0.374708 BFGS: 78 15:52:28 -468.893415 0.361230 BFGS: 79 15:52:29 -468.900592 0.346712 BFGS: 80 15:52:30 -468.907492 0.331304 BFGS: 81 15:52:31 -468.914111 0.315114 BFGS: 82 15:52:33 -468.920444 0.298233 BFGS: 83 15:52:34 -468.926490 0.280740 BFGS: 84 15:52:35 -468.932250 0.262712 BFGS: 85 15:52:35 -468.937730 0.244231 BFGS: 86 15:52:36 -468.942940 0.225386 BFGS: 87 15:52:37 -468.947894 0.206275 BFGS: 88 15:52:38 -468.952613 0.187014 BFGS: 89 15:52:39 -468.957122 0.167734 BFGS: 90 15:52:40 -468.961454 0.165673 BFGS: 91 15:52:41 -468.965646 0.188989 BFGS: 92 15:52:41 -468.969744 0.211667 BFGS: 93 15:52:42 -468.973797 0.232907 BFGS: 94 15:52:43 -468.977857 0.252009 BFGS: 95 15:52:43 -468.981980 0.268323 BFGS: 96 15:52:44 -468.986218 0.281235 BFGS: 97 15:52:44 -468.990622 0.290158 BFGS: 98 15:52:45 -468.995233 0.294523 BFGS: 99 15:52:46 -469.000086 0.293768 BFGS: 100 15:52:46 -469.005206 0.287302 BFGS: 101 15:52:47 -469.010609 0.274512 BFGS: 102 15:52:48 -469.016298 0.254549 BFGS: 103 15:52:48 -469.022269 0.226398 BFGS: 104 15:52:49 -469.028509 0.188527 BFGS: 105 15:52:51 -469.035002 0.147568 BFGS: 106 15:52:51 -469.041736 0.131911 BFGS: 107 15:52:52 -469.048347 0.091347 BFGS: 108 15:52:53 -469.051440 0.129680 BFGS: 109 15:52:54 -469.055450 0.167807 BFGS: 110 15:52:55 -469.057603 0.165161 BFGS: 111 15:52:56 -469.058871 0.130901 BFGS: 112 15:52:57 -469.059642 0.092564 BFGS: 113 15:52:58 -469.060803 0.056967 BFGS: 114 15:52:59 -469.061528 0.060893 BFGS: 115 15:53:00 -469.062034 0.055527 BFGS: 116 15:53:02 -469.062422 0.044025 BFGS: 117 15:53:03 -469.062796 0.030330 BFGS: 118 15:53:05 -469.063108 0.055612 BFGS: 119 15:53:06 -469.063367 0.065444 BFGS: 120 15:53:08 -469.063617 0.056127 BFGS: 121 15:53:09 -469.063943 0.052048 BFGS: 122 15:53:09 -469.064424 0.037899 BFGS: 123 15:53:10 -469.065172 0.055753 BFGS: 124 15:53:10 -469.066374 0.084842 BFGS: 125 15:53:10 -469.067909 0.093926 BFGS: 126 15:53:11 -469.069818 0.092950 BFGS: 127 15:53:12 -469.071785 0.082635 BFGS: 128 15:53:13 -469.072984 0.041801 BFGS: 129 15:53:14 -469.073454 0.026872 BFGS: 130 15:53:15 -469.073899 0.041110 BFGS: 131 15:53:16 -469.074266 0.051739 BFGS: 132 15:53:16 -469.074650 0.041872 BFGS: 133 15:53:17 -469.074889 0.021803 BFGS: 134 15:53:18 -469.075038 0.024885 BFGS: 135 15:53:20 -469.075174 0.041157 BFGS: 136 15:53:21 -469.075349 0.050267 BFGS: 137 15:53:22 -469.075533 0.038484 BFGS: 138 15:53:22 -469.075682 0.017644 BFGS: 139 15:53:23 -469.075790 0.017757 BFGS: 140 15:53:24 -469.075887 0.017754 BFGS: 141 15:53:24 -469.076029 0.019778 BFGS: 142 15:53:25 -469.076192 0.016549 BFGS: 143 15:53:25 -469.076330 0.015529 BFGS: 144 15:53:26 -469.076411 0.029138 BFGS: 145 15:53:27 -469.076458 0.042800 BFGS: 146 15:53:27 -469.076517 0.057192 BFGS: 147 15:53:28 -469.076655 0.060187 BFGS: 148 15:53:29 -469.076932 0.043476 BFGS: 149 15:53:29 -469.077343 0.033706 BFGS: 150 15:53:30 -469.077818 0.044118 BFGS: 151 15:53:31 -469.078268 0.057781 BFGS: 152 15:53:31 -469.078573 0.058194 BFGS: 153 15:53:32 -469.078669 0.041098 BFGS: 154 15:53:33 -469.078635 0.036150 BFGS: 155 15:53:33 -469.078583 0.026103 BFGS: 156 15:53:34 -469.078575 0.009127 BFGS: 157 15:53:34 -469.078606 0.007506 BFGS: 158 15:53:35 -469.078635 0.005767 BFGS: 159 15:53:36 -469.078655 0.005120 BFGS: 160 15:53:36 -469.078662 0.002616 BFGS: 161 15:53:37 -469.078654 0.001462 BFGS: 162 15:53:37 -469.078644 0.001274 BFGS: 163 15:53:37 -469.078637 0.001235 BFGS: 164 15:53:38 -469.078634 0.001172 BFGS: 165 15:53:39 -469.078635 0.001126 BFGS: 166 15:53:39 -469.078639 0.001105 BFGS: 167 15:53:40 -469.078645 0.001495 BFGS: 168 15:53:40 -469.078653 0.002152 BFGS: 169 15:53:41 -469.078662 0.002945 BFGS: 170 15:53:41 -469.078669 0.003787 BFGS: 171 15:53:42 -469.078666 0.004420 BFGS: 172 15:53:43 -469.078650 0.004409 BFGS: 173 15:53:43 -469.078632 0.003645 BFGS: 174 15:53:44 -469.078625 0.002614 BFGS: 175 15:53:44 -469.078631 0.001238 BFGS: 176 15:53:45 -469.078639 0.000355 BFGS: 177 15:53:45 -469.078643 0.000133 BFGS: 178 15:53:46 -469.078645 0.000071 BFGS: 179 15:53:47 -469.078645 0.000037 BFGS: 180 15:53:47 -469.078645 0.000015 BFGS: 181 15:53:48 -469.078645 0.000008 BFGS: 182 15:53:48 -469.078645 0.000004 BFGS: 183 15:53:49 -469.078645 0.000002 BFGS: 184 15:53:50 -469.078645 0.000001 BFGS: 185 15:53:50 -469.078645 0.000000 BFGS: 186 15:53:51 -469.078645 0.000000 BFGS: 187 15:53:52 -469.078645 0.000000 BFGS: 188 15:53:52 -469.078645 0.000000 BFGS: 189 15:53:53 -469.078645 0.000000 BFGS: 190 15:53:53 -469.078645 0.000000 BFGS: 191 15:53:54 -469.078645 0.000000 BFGS: 192 15:53:55 -469.078645 0.000000 BFGS: 193 15:53:55 -469.078645 0.000002 BFGS: 194 15:53:56 -469.078645 0.000001 BFGS: 195 15:53:57 -469.078645 0.000001 BFGS: 196 15:53:57 -469.078645 0.000000 BFGS: 197 15:53:58 -469.078645 0.000000 BFGS: 198 15:53:58 -469.078645 0.000000 BFGS: 199 15:53:59 -469.078645 0.000000 BFGS: 200 15:53:59 -469.078645 0.000000 BFGS: 201 15:54:00 -469.078645 0.000000 BFGS: 202 15:54:00 -469.078645 0.000000 BFGS: 203 15:54:01 -469.078645 0.000000 BFGS: 204 15:54:01 -469.078645 0.000000 BFGS: 205 15:54:02 -469.078645 0.000000 BFGS: 206 15:54:02 -469.078645 0.000000 BFGS: 207 15:54:03 -469.078645 0.000000 BFGS: 208 15:54:04 -469.078645 0.000000 BFGS: 209 15:54:04 -469.078645 0.000000 Minimization converged after 209 steps. Maximum force component: 7.2491838249117774e-09 eV/Angstrom Maximum stress component: 8.293033600116554e-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 = [[7.91095061e-35 9.61356964e-02 1.48992089e-33] [5.00000000e-01 5.96135696e-01 1.65920177e-16] [4.28421454e-34 9.03864304e-01 2.73152163e-33] [5.00000000e-01 4.03864304e-01 1.62666840e-16] [1.67975144e-34 2.58861724e-01 1.23031346e-33] [5.00000000e-01 7.58861724e-01 1.65920177e-16] [4.18241142e-34 7.41138276e-01 3.29588560e-33] [5.00000000e-01 2.41138276e-01 1.67546845e-16] [0.00000000e+00 6.11586034e-02 5.00000000e-01] [5.00000000e-01 5.61158603e-01 5.00000000e-01] [0.00000000e+00 9.38841397e-01 5.00000000e-01] [5.00000000e-01 4.38841397e-01 5.00000000e-01] [8.86669718e-01 8.06730871e-17 6.99603066e-01] [1.13330282e-01 8.06730871e-17 3.00396934e-01] [3.86669718e-01 5.00000000e-01 6.99603066e-01] [6.13330282e-01 5.00000000e-01 3.00396934e-01] [1.08853687e-01 2.09756731e-01 7.24200159e-01] [8.91146313e-01 2.09756731e-01 2.75799841e-01] [6.08853687e-01 7.09756731e-01 7.24200159e-01] [3.91146313e-01 7.09756731e-01 2.75799841e-01] [8.91146313e-01 7.90243269e-01 2.75799841e-01] [1.08853687e-01 7.90243269e-01 7.24200159e-01] [3.91146313e-01 2.90243269e-01 2.75799841e-01] [6.08853687e-01 2.90243269e-01 7.24200159e-01] [1.80375839e-01 2.00054790e-01 3.12945714e-01] [8.19624161e-01 2.00054790e-01 6.87054286e-01] [6.80375839e-01 7.00054790e-01 3.12945714e-01] [3.19624161e-01 7.00054790e-01 6.87054286e-01] [8.19624161e-01 7.99945210e-01 6.87054286e-01] [1.80375839e-01 7.99945210e-01 3.12945714e-01] [3.19624161e-01 2.99945210e-01 6.87054286e-01] [6.80375839e-01 2.99945210e-01 3.12945714e-01] [8.14660107e-01 3.05282140e-01 9.11153236e-01] [1.85339893e-01 3.05282140e-01 8.88467638e-02] [3.14660107e-01 8.05282140e-01 9.11153236e-01] [6.85339893e-01 8.05282140e-01 8.88467638e-02] [1.85339893e-01 6.94717860e-01 8.88467638e-02] [8.14660107e-01 6.94717860e-01 9.11153236e-01] [6.85339893e-01 1.94717860e-01 8.88467638e-02] [3.14660107e-01 1.94717860e-01 9.11153236e-01] [1.74574045e-01 1.06270982e-01 5.88807387e-01] [8.25425955e-01 1.06270982e-01 4.11192613e-01] [6.74574045e-01 6.06270982e-01 5.88807387e-01] [3.25425955e-01 6.06270982e-01 4.11192613e-01] [8.25425955e-01 8.93729018e-01 4.11192613e-01] [1.74574045e-01 8.93729018e-01 5.88807387e-01] [3.25425955e-01 3.93729018e-01 4.11192613e-01] [6.74574045e-01 3.93729018e-01 5.88807387e-01] [1.15256707e-01 2.44334001e-01 2.38894585e-02] [8.84743293e-01 2.44334001e-01 9.76110541e-01] [6.15256707e-01 7.44334001e-01 2.38894585e-02] [3.84743293e-01 7.44334001e-01 9.76110541e-01] [8.84743293e-01 7.55665999e-01 9.76110541e-01] [1.15256707e-01 7.55665999e-01 2.38894585e-02] [3.84743293e-01 2.55665999e-01 9.76110541e-01] [6.15256707e-01 2.55665999e-01 2.38894585e-02] [8.05285841e-01 1.77573157e-01 3.55004197e-01] [1.94714159e-01 1.77573157e-01 6.44995803e-01] [3.05285841e-01 6.77573157e-01 3.55004197e-01] [6.94714159e-01 6.77573157e-01 6.44995803e-01] [1.94714159e-01 8.22426843e-01 6.44995803e-01] [8.05285841e-01 8.22426843e-01 3.55004197e-01] [6.94714159e-01 3.22426843e-01 6.44995803e-01] [3.05285841e-01 3.22426843e-01 3.55004197e-01] [7.52704492e-02 6.68155675e-02 3.40987446e-01] [9.24729551e-01 6.68155675e-02 6.59012554e-01] [5.75270449e-01 5.66815567e-01 3.40987446e-01] [4.24729551e-01 5.66815567e-01 6.59012554e-01] [9.24729551e-01 9.33184433e-01 6.59012554e-01] [7.52704492e-02 9.33184433e-01 3.40987446e-01] [4.24729551e-01 4.33184433e-01 6.59012554e-01] [5.75270449e-01 4.33184433e-01 3.40987446e-01]] cellpar = Cell([[14.18863674956093, -4.051252519236684e-20, -0.11345599891437938], [-1.1692358800336552e-19, 22.199188021185694, -9.056196313133103e-19], [-2.2537119315837844, 6.557768083078868e-20, 4.283730175595311]]) forces = [[-4.54306909e-28 -1.56937084e-10 8.71494695e-28] [ 4.89602934e-28 -1.56937084e-10 4.33220421e-28] [-3.58998137e-28 1.56937084e-10 -3.53824284e-30] [-8.26590908e-31 1.56937084e-10 -6.40227491e-30] [ 2.87038070e-27 -9.50883356e-10 1.58791909e-29] [-2.38840913e-27 -9.50883356e-10 -1.57433433e-28] [ 1.65524461e-27 9.50883356e-10 -4.82793785e-28] [ 3.31549755e-27 9.50883356e-10 -9.26796123e-28] [-5.47386158e-30 1.03927090e-09 -4.23972321e-29] [-1.19257237e-28 1.03927090e-09 1.73875873e-28] [-4.66481060e-28 -1.03927090e-09 2.61534369e-28] [ 5.47386158e-30 -1.03927090e-09 4.23972321e-29] [ 2.78431614e-09 -4.31371767e-30 2.40005381e-10] [-2.78431614e-09 4.31371767e-30 -2.40005381e-10] [ 2.78431614e-09 -4.31371767e-30 2.40005381e-10] [-2.78431614e-09 4.31371767e-30 -2.40005381e-10] [-8.74626509e-10 -1.45487804e-09 -2.73576548e-09] [ 8.74626509e-10 -1.45487804e-09 2.73576548e-09] [-8.74626509e-10 -1.45487804e-09 -2.73576548e-09] [ 8.74626509e-10 -1.45487804e-09 2.73576548e-09] [ 8.74626509e-10 1.45487804e-09 2.73576548e-09] [-8.74626509e-10 1.45487804e-09 -2.73576548e-09] [ 8.74626509e-10 1.45487804e-09 2.73576548e-09] [-8.74626509e-10 1.45487804e-09 -2.73576548e-09] [ 5.35804047e-10 -4.28522510e-10 -1.23172409e-09] [-5.35804047e-10 -4.28522510e-10 1.23172409e-09] [ 5.35804047e-10 -4.28522510e-10 -1.23172409e-09] [-5.35804047e-10 -4.28522510e-10 1.23172409e-09] [-5.35804047e-10 4.28522510e-10 1.23172409e-09] [ 5.35804047e-10 4.28522510e-10 -1.23172409e-09] [-5.35804047e-10 4.28522510e-10 1.23172409e-09] [ 5.35804047e-10 4.28522510e-10 -1.23172409e-09] [ 6.39065138e-10 -2.20717971e-09 2.92357380e-10] [-6.39065138e-10 -2.20717971e-09 -2.92357380e-10] [ 6.39065138e-10 -2.20717971e-09 2.92357380e-10] [-6.39065138e-10 -2.20717971e-09 -2.92357380e-10] [-6.39065138e-10 2.20717971e-09 -2.92357380e-10] [ 6.39065138e-10 2.20717971e-09 2.92357380e-10] [-6.39065138e-10 2.20717971e-09 -2.92357380e-10] [ 6.39065138e-10 2.20717971e-09 2.92357380e-10] [-1.53519290e-09 6.89247146e-10 -9.19527241e-10] [ 1.53519290e-09 6.89247146e-10 9.19527241e-10] [-1.53519290e-09 6.89247146e-10 -9.19527241e-10] [ 1.53519290e-09 6.89247146e-10 9.19527241e-10] [ 1.53519290e-09 -6.89247146e-10 9.19527241e-10] [-1.53519290e-09 -6.89247146e-10 -9.19527241e-10] [ 1.53519290e-09 -6.89247146e-10 9.19527241e-10] [-1.53519290e-09 -6.89247146e-10 -9.19527241e-10] [ 1.18574270e-09 7.24918382e-09 2.84631109e-09] [-1.18574270e-09 7.24918382e-09 -2.84631109e-09] [ 1.18574270e-09 7.24918382e-09 2.84631109e-09] [-1.18574270e-09 7.24918382e-09 -2.84631109e-09] [-1.18574270e-09 -7.24918382e-09 -2.84631109e-09] [ 1.18574270e-09 -7.24918382e-09 2.84631109e-09] [-1.18574270e-09 -7.24918382e-09 -2.84631109e-09] [ 1.18574270e-09 -7.24918382e-09 2.84631109e-09] [-3.06325459e-09 -3.05899088e-09 -2.83134310e-09] [ 3.06325459e-09 -3.05899088e-09 2.83134310e-09] [-3.06325459e-09 -3.05899088e-09 -2.83134310e-09] [ 3.06325459e-09 -3.05899088e-09 2.83134310e-09] [ 3.06325459e-09 3.05899088e-09 2.83134310e-09] [-3.06325459e-09 3.05899088e-09 -2.83134310e-09] [ 3.06325459e-09 3.05899088e-09 2.83134310e-09] [-3.06325459e-09 3.05899088e-09 -2.83134310e-09] [ 2.19820655e-09 -5.10502464e-10 5.36978189e-09] [-2.19820655e-09 -5.10502464e-10 -5.36978189e-09] [ 2.19820655e-09 -5.10502464e-10 5.36978189e-09] [-2.19820655e-09 -5.10502464e-10 -5.36978189e-09] [-2.19820655e-09 5.10502464e-10 -5.36978189e-09] [ 2.19820655e-09 5.10502464e-10 5.36978189e-09] [-2.19820655e-09 5.10502464e-10 -5.36978189e-09] [ 2.19820655e-09 5.10502464e-10 5.36978189e-09]] stress = [ 4.36138969e-12 1.89391070e-11 -8.29303360e-11 9.49247812e-32 2.75866314e-11 -2.23268730e-31] energy per atom = -6.418974560801614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0