element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', '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: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] 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 = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 15:06:17 -468.233191 0.583983 BFGS: 1 15:06:17 -468.354945 0.455274 BFGS: 2 15:06:17 -468.467124 0.290309 BFGS: 3 15:06:17 -468.558448 0.160107 BFGS: 4 15:06:18 -468.565124 0.160917 BFGS: 5 15:06:18 -468.574578 0.148589 BFGS: 6 15:06:19 -468.580809 0.157193 BFGS: 7 15:06:19 -468.590598 0.156922 BFGS: 8 15:06:19 -468.599006 0.146890 BFGS: 9 15:06:19 -468.609815 0.149466 BFGS: 10 15:06:19 -468.628448 0.251758 BFGS: 11 15:06:20 -468.648570 0.254483 BFGS: 12 15:06:21 -468.669833 0.214936 BFGS: 13 15:06:21 -468.690849 0.242387 BFGS: 14 15:06:23 -468.712302 0.254852 BFGS: 15 15:06:23 -468.730300 0.262861 BFGS: 16 15:06:23 -468.748601 0.261839 BFGS: 17 15:06:24 -468.767110 0.251099 BFGS: 18 15:06:24 -468.785718 0.229416 BFGS: 19 15:06:24 -468.804045 0.200342 BFGS: 20 15:06:25 -468.822011 0.222414 BFGS: 21 15:06:26 -468.838396 0.194835 BFGS: 22 15:06:26 -468.855114 0.204104 BFGS: 23 15:06:27 -468.871949 0.207708 BFGS: 24 15:06:28 -468.890931 0.240845 BFGS: 25 15:06:29 -468.908605 0.267659 BFGS: 26 15:06:29 -468.927953 0.312530 BFGS: 27 15:06:30 -468.947790 0.323828 BFGS: 28 15:06:30 -468.968685 0.335872 BFGS: 29 15:06:31 -468.989827 0.338716 BFGS: 30 15:06:31 -469.013343 0.343601 BFGS: 31 15:06:33 -469.035899 0.337955 BFGS: 32 15:06:34 -469.060357 0.334293 BFGS: 33 15:06:34 -469.084343 0.325330 BFGS: 34 15:06:35 -469.108520 0.312831 BFGS: 35 15:06:35 -469.133474 0.300481 BFGS: 36 15:06:36 -469.157179 0.283584 BFGS: 37 15:06:37 -469.183310 0.268095 BFGS: 38 15:06:38 -469.207162 0.255412 BFGS: 39 15:06:39 -469.231218 0.252206 BFGS: 40 15:06:39 -469.253070 0.246237 BFGS: 41 15:06:40 -469.275919 0.240976 BFGS: 42 15:06:40 -469.298491 0.232788 BFGS: 43 15:06:41 -469.320549 0.224102 BFGS: 44 15:06:42 -469.342026 0.213384 BFGS: 45 15:06:42 -469.362934 0.201941 BFGS: 46 15:06:43 -469.382931 0.194620 BFGS: 47 15:06:44 -469.402711 0.192335 BFGS: 48 15:06:45 -469.420897 0.190218 BFGS: 49 15:06:45 -469.441407 0.204351 BFGS: 50 15:06:46 -469.459405 0.195271 BFGS: 51 15:06:47 -469.479002 0.191969 BFGS: 52 15:06:47 -469.495957 0.183477 BFGS: 53 15:06:47 -469.512715 0.177501 BFGS: 54 15:06:48 -469.528664 0.173356 BFGS: 55 15:06:48 -469.544613 0.177828 BFGS: 56 15:06:49 -469.559682 0.183433 BFGS: 57 15:06:50 -469.574921 0.185811 BFGS: 58 15:06:50 -469.589830 0.189630 BFGS: 59 15:06:50 -469.628844 0.209778 BFGS: 60 15:06:51 -469.276115 9.130967 BFGS: 61 15:06:52 -469.622121 1.604132 BFGS: 62 15:06:52 -469.570829 0.698952 BFGS: 63 15:06:52 -469.649384 0.851446 BFGS: 64 15:06:53 -469.685669 0.854440 BFGS: 65 15:06:53 -469.707171 0.520612 BFGS: 66 15:06:53 -469.748127 0.254098 BFGS: 67 15:06:54 -469.756546 1.166268 BFGS: 68 15:06:54 -469.772971 0.345821 BFGS: 69 15:06:54 -469.784787 0.160023 BFGS: 70 15:06:55 -469.797992 0.267122 BFGS: 71 15:06:55 -469.804863 0.278853 BFGS: 72 15:06:56 -469.818344 0.260789 BFGS: 73 15:06:56 -469.829133 0.190476 BFGS: 74 15:06:56 -469.837306 0.111456 BFGS: 75 15:06:57 -469.841116 0.113030 BFGS: 76 15:06:57 -469.843664 0.114467 BFGS: 77 15:06:58 -469.846664 0.110674 BFGS: 78 15:06:58 -469.849681 0.102576 BFGS: 79 15:06:59 -469.852067 0.094770 BFGS: 80 15:07:00 -469.854130 0.089829 BFGS: 81 15:07:00 -469.856732 0.087883 BFGS: 82 15:07:01 -469.860050 0.094989 BFGS: 83 15:07:01 -469.863300 0.108726 BFGS: 84 15:07:02 -469.866158 0.104785 BFGS: 85 15:07:02 -469.869329 0.115111 BFGS: 86 15:07:03 -469.873844 0.112669 BFGS: 87 15:07:03 -469.878726 0.128779 BFGS: 88 15:07:03 -469.883716 0.153077 BFGS: 89 15:07:04 -469.888621 0.161378 BFGS: 90 15:07:04 -469.893259 0.155907 BFGS: 91 15:07:05 -469.897549 0.139855 BFGS: 92 15:07:05 -469.901504 0.116533 BFGS: 93 15:07:05 -469.905192 0.089229 BFGS: 94 15:07:05 -469.908685 0.088238 BFGS: 95 15:07:05 -469.912040 0.096043 BFGS: 96 15:07:05 -469.916011 0.170459 BFGS: 97 15:07:06 -469.919634 0.183000 BFGS: 98 15:07:06 -469.925112 0.150274 BFGS: 99 15:07:06 -469.930768 0.156914 BFGS: 100 15:07:06 -469.936350 0.157992 BFGS: 101 15:07:06 -469.940920 0.125704 BFGS: 102 15:07:06 -469.943594 0.083861 BFGS: 103 15:07:06 -469.944922 0.076554 BFGS: 104 15:07:06 -469.946042 0.073122 BFGS: 105 15:07:06 -469.947689 0.065859 BFGS: 106 15:07:06 -469.949790 0.063709 BFGS: 107 15:07:07 -469.951713 0.046322 BFGS: 108 15:07:07 -469.952827 0.044369 BFGS: 109 15:07:07 -469.954194 0.042887 BFGS: 110 15:07:07 -469.955067 0.065350 BFGS: 111 15:07:07 -469.955426 0.053648 BFGS: 112 15:07:07 -469.955570 0.025347 BFGS: 113 15:07:07 -469.955683 0.018975 BFGS: 114 15:07:07 -469.955832 0.028275 BFGS: 115 15:07:07 -469.956138 0.052060 BFGS: 116 15:07:08 -469.956559 0.062464 BFGS: 117 15:07:08 -469.957063 0.053128 BFGS: 118 15:07:08 -469.957558 0.035676 BFGS: 119 15:07:08 -469.958040 0.036307 BFGS: 120 15:07:08 -469.958614 0.058842 BFGS: 121 15:07:09 -469.959384 0.066996 BFGS: 122 15:07:09 -469.960451 0.063919 BFGS: 123 15:07:10 -469.961894 0.063161 BFGS: 124 15:07:10 -469.963640 0.052032 BFGS: 125 15:07:10 -469.965281 0.066345 BFGS: 126 15:07:11 -469.966554 0.048971 BFGS: 127 15:07:11 -469.967703 0.042760 BFGS: 128 15:07:11 -469.968921 0.046427 BFGS: 129 15:07:12 -469.970133 0.067233 BFGS: 130 15:07:12 -469.971084 0.065482 BFGS: 131 15:07:13 -469.971465 0.040148 BFGS: 132 15:07:13 -469.971591 0.029220 BFGS: 133 15:07:13 -469.971732 0.027556 BFGS: 134 15:07:14 -469.971955 0.026195 BFGS: 135 15:07:14 -469.972251 0.020129 BFGS: 136 15:07:14 -469.972521 0.014707 BFGS: 137 15:07:14 -469.972703 0.013394 BFGS: 138 15:07:14 -469.972843 0.012761 BFGS: 139 15:07:15 -469.973003 0.014335 BFGS: 140 15:07:15 -469.973188 0.017670 BFGS: 141 15:07:15 -469.973285 0.015628 BFGS: 142 15:07:15 -469.973251 0.037871 BFGS: 143 15:07:15 -469.973284 0.143970 BFGS: 144 15:07:16 -469.973313 0.016217 BFGS: 145 15:07:16 -469.973382 0.013480 BFGS: 146 15:07:16 -469.973374 0.014003 BFGS: 147 15:07:16 -469.973371 0.015743 BFGS: 148 15:07:17 -469.973347 0.140374 BFGS: 149 15:07:17 -469.973395 0.011346 BFGS: 150 15:07:18 -469.973419 0.011091 BFGS: 151 15:07:18 -469.973454 0.010183 BFGS: 152 15:07:18 -469.973459 0.009742 BFGS: 153 15:07:19 -469.973466 0.009238 BFGS: 154 15:07:19 -469.973470 0.009296 BFGS: 155 15:07:19 -469.973481 0.009991 BFGS: 156 15:07:19 -469.973497 0.014200 BFGS: 157 15:07:20 -469.973526 0.017975 BFGS: 158 15:07:20 -469.973569 0.018960 BFGS: 159 15:07:20 -469.973654 0.017984 BFGS: 160 15:07:20 -469.973827 0.024477 BFGS: 161 15:07:21 -469.974165 0.028007 BFGS: 162 15:07:21 -469.974644 0.023711 BFGS: 163 15:07:21 -469.975041 0.031720 BFGS: 164 15:07:21 -469.975212 0.036927 BFGS: 165 15:07:22 -469.975269 0.035573 BFGS: 166 15:07:22 -469.975316 0.028029 BFGS: 167 15:07:22 -469.975347 0.012156 BFGS: 168 15:07:23 -469.975343 0.011228 BFGS: 169 15:07:23 -469.975324 0.009487 BFGS: 170 15:07:23 -469.975321 0.011036 BFGS: 171 15:07:24 -469.975309 0.012266 BFGS: 172 15:07:24 -469.975268 0.016752 BFGS: 173 15:07:24 -469.975228 0.015413 BFGS: 174 15:07:24 -469.975175 0.015156 BFGS: 175 15:07:24 -469.975146 0.015843 BFGS: 176 15:07:24 -469.975195 0.011985 BFGS: 177 15:07:24 -469.975272 0.005932 BFGS: 178 15:07:24 -469.975324 0.003611 BFGS: 179 15:07:25 -469.975329 0.001895 BFGS: 180 15:07:25 -469.975329 0.001679 BFGS: 181 15:07:25 -469.975329 0.001617 BFGS: 182 15:07:26 -469.975326 0.002278 BFGS: 183 15:07:26 -469.975325 0.002577 BFGS: 184 15:07:26 -469.975321 0.003763 BFGS: 185 15:07:27 -469.975316 0.005154 BFGS: 186 15:07:27 -469.975307 0.007628 BFGS: 187 15:07:27 -469.975294 0.011183 BFGS: 188 15:07:27 -469.975278 0.015965 BFGS: 189 15:07:28 -469.975265 0.020128 BFGS: 190 15:07:28 -469.975273 0.018992 BFGS: 191 15:07:28 -469.975311 0.010432 BFGS: 192 15:07:28 -469.975346 0.002492 BFGS: 193 15:07:29 -469.975356 0.000119 BFGS: 194 15:07:29 -469.975357 0.000023 BFGS: 195 15:07:29 -469.975357 0.000003 BFGS: 196 15:07:29 -469.975357 0.000001 BFGS: 197 15:07:29 -469.975357 0.000000 BFGS: 198 15:07:29 -469.975357 0.000000 BFGS: 199 15:07:30 -469.975357 0.000000 BFGS: 200 15:07:30 -469.975357 0.000001 BFGS: 201 15:07:30 -469.975357 0.000001 BFGS: 202 15:07:30 -469.975357 0.000000 BFGS: 203 15:07:31 -469.975357 0.000000 BFGS: 204 15:07:31 -469.975357 0.000000 BFGS: 205 15:07:31 -469.975357 0.000000 BFGS: 206 15:07:31 -469.975357 0.000000 BFGS: 207 15:07:31 -469.975357 0.000000 BFGS: 208 15:07:31 -469.975357 0.000000 BFGS: 209 15:07:32 -469.975357 0.000000 Minimization converged after 209 steps. Maximum force component: 8.493069629303465e-09 eV/Angstrom Maximum stress component: 1.8314062985174872e-10 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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.87847672e-01 9.26431958e-35] [5.00000000e-01 7.87847672e-01 0.00000000e+00] [1.00000000e+00 7.12152328e-01 4.44687340e-33] [5.00000000e-01 2.12152328e-01 0.00000000e+00] [9.55100652e-01 1.06595817e-34 2.29038490e-01] [4.48993477e-02 1.70553308e-33 7.70961510e-01] [4.55100652e-01 5.00000000e-01 2.29038490e-01] [5.44899348e-01 5.00000000e-01 7.70961510e-01] [7.73946744e-01 2.34510798e-33 7.40751500e-01] [2.26053256e-01 4.26383269e-34 2.59248500e-01] [2.73946744e-01 5.00000000e-01 7.40751500e-01] [7.26053256e-01 5.00000000e-01 2.59248500e-01] [6.81540600e-01 1.72553552e-01 7.44212124e-01] [3.18459400e-01 1.72553552e-01 2.55787876e-01] [1.81540600e-01 6.72553552e-01 7.44212124e-01] [8.18459400e-01 6.72553552e-01 2.55787876e-01] [3.18459400e-01 8.27446448e-01 2.55787876e-01] [6.81540600e-01 8.27446448e-01 7.44212124e-01] [8.18459400e-01 3.27446448e-01 2.55787876e-01] [1.81540600e-01 3.27446448e-01 7.44212124e-01] [3.59054309e-01 6.53932267e-01 1.70887434e-01] [6.40945691e-01 6.53932267e-01 8.29112566e-01] [8.59054309e-01 1.53932267e-01 1.70887434e-01] [1.40945691e-01 1.53932267e-01 8.29112566e-01] [6.40945691e-01 3.46067733e-01 8.29112566e-01] [3.59054309e-01 3.46067733e-01 1.70887434e-01] [1.40945691e-01 8.46067733e-01 8.29112566e-01] [8.59054309e-01 8.46067733e-01 1.70887434e-01] [5.63225160e-01 6.45764873e-01 3.05597114e-01] [4.36774840e-01 6.45764873e-01 6.94402886e-01] [6.32251598e-02 1.45764873e-01 3.05597114e-01] [9.36774840e-01 1.45764873e-01 6.94402886e-01] [4.36774840e-01 3.54235127e-01 6.94402886e-01] [5.63225160e-01 3.54235127e-01 3.05597114e-01] [9.36774840e-01 8.54235127e-01 6.94402886e-01] [6.32251598e-02 8.54235127e-01 3.05597114e-01] [8.21840550e-01 1.01515977e-01 4.74558371e-01] [1.78159450e-01 1.01515977e-01 5.25441629e-01] [3.21840550e-01 6.01515977e-01 4.74558371e-01] [6.78159450e-01 6.01515977e-01 5.25441629e-01] [1.78159450e-01 8.98484023e-01 5.25441629e-01] [8.21840550e-01 8.98484023e-01 4.74558371e-01] [6.78159450e-01 3.98484023e-01 5.25441629e-01] [3.21840550e-01 3.98484023e-01 4.74558371e-01] [3.55778223e-01 7.57405726e-01 1.06344388e-01] [6.44221777e-01 7.57405726e-01 8.93655612e-01] [8.55778223e-01 2.57405726e-01 1.06344388e-01] [1.44221777e-01 2.57405726e-01 8.93655612e-01] [6.44221777e-01 2.42594274e-01 8.93655612e-01] [3.55778223e-01 2.42594274e-01 1.06344388e-01] [1.44221777e-01 7.42594274e-01 8.93655612e-01] [8.55778223e-01 7.42594274e-01 1.06344388e-01] [8.01254412e-01 1.03068194e-01 6.66984262e-01] [1.98745588e-01 1.03068194e-01 3.33015738e-01] [3.01254412e-01 6.03068194e-01 6.66984262e-01] [6.98745588e-01 6.03068194e-01 3.33015738e-01] [1.98745588e-01 8.96931806e-01 3.33015738e-01] [8.01254412e-01 8.96931806e-01 6.66984262e-01] [6.98745588e-01 3.96931806e-01 3.33015738e-01] [3.01254412e-01 3.96931806e-01 6.66984262e-01] [4.22948779e-01 6.02269967e-01 2.97892746e-01] [5.77051221e-01 6.02269967e-01 7.02107254e-01] [9.22948779e-01 1.02269967e-01 2.97892746e-01] [7.70512210e-02 1.02269967e-01 7.02107254e-01] [5.77051221e-01 3.97730033e-01 7.02107254e-01] [4.22948779e-01 3.97730033e-01 2.97892746e-01] [7.70512210e-02 8.97730033e-01 7.02107254e-01] [9.22948779e-01 8.97730033e-01 2.97892746e-01]] cellpar = Cell([[10.406865087979464, 9.567278250350319e-20, -0.11910764532842665], [4.661778993341437e-19, 14.454075160681901, -4.912849857310924e-17], [2.2855361076177108, -2.7674591690273616e-17, 8.289314638839722]]) forces = [[-1.24398978e-23 -1.19561307e-23 1.86197539e-24] [ 4.06785962e-24 1.19561307e-23 -9.06356813e-25] [ 4.30417852e-24 1.19561307e-23 -4.92617675e-26] [ 1.22035789e-23 -1.19561307e-23 -2.71907044e-24] [ 5.82226338e-30 1.80522141e-10 -6.13583481e-28] [ 5.82226338e-30 1.80522141e-10 -6.13583481e-28] [-5.82226338e-30 -1.80522141e-10 6.13583481e-28] [-5.82226338e-30 -1.80522141e-10 6.13583481e-28] [-1.25405448e-09 -2.39553490e-26 7.20337065e-09] [ 1.25405448e-09 2.39553490e-26 -7.20337065e-09] [-1.25405448e-09 -2.39553490e-26 7.20337065e-09] [ 1.25405448e-09 2.39553490e-26 -7.20337065e-09] [-4.34739232e-09 -1.03008310e-27 3.47034109e-10] [ 4.34739232e-09 1.03008310e-27 -3.47034109e-10] [-4.34739232e-09 -1.03008310e-27 3.47034109e-10] [ 4.34739232e-09 1.03008310e-27 -3.47034109e-10] [ 3.88973822e-10 7.75324243e-10 4.23759179e-09] [-3.88973822e-10 7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 7.75324243e-10 4.23759179e-09] [-3.88973822e-10 7.75324243e-10 -4.23759179e-09] [-3.88973822e-10 -7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 -7.75324243e-10 4.23759179e-09] [-3.88973822e-10 -7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 -7.75324243e-10 4.23759179e-09] [-2.79196291e-10 7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 7.25123563e-09 1.13541110e-10] [-2.79196291e-10 7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 7.25123563e-09 1.13541110e-10] [ 2.79196291e-10 -7.25123563e-09 1.13541110e-10] [-2.79196291e-10 -7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 -7.25123563e-09 1.13541110e-10] [-2.79196291e-10 -7.25123563e-09 -1.13541110e-10] [ 2.12563095e-09 -8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 -8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 -8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 -8.58279511e-10 2.58384769e-10] [-2.12563095e-09 8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 8.58279511e-10 -2.58384769e-10] [-1.00101160e-09 1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 1.44759283e-09 -2.20409896e-09] [ 1.00101160e-09 -1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 -1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 -1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 -1.44759283e-09 2.20409896e-09] [-7.09729333e-09 -4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 -4.99677600e-09 1.57508750e-11] [-7.09729333e-09 -4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 -4.99677600e-09 1.57508750e-11] [ 7.09729333e-09 4.99677600e-09 1.57508750e-11] [-7.09729333e-09 4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 4.99677600e-09 1.57508750e-11] [-7.09729333e-09 4.99677600e-09 -1.57508750e-11] [ 7.48627656e-09 -7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 -7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 -7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 -7.61796205e-10 3.84789965e-09] [-7.48627656e-09 7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 7.61796205e-10 -3.84789965e-09] [ 4.59391290e-09 -8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 -8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 -8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 -8.49306963e-09 2.68435472e-09] [-4.59391290e-09 8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 8.49306963e-09 -2.68435472e-09]] stress = [ 1.75410375e-10 1.83140630e-10 1.67540128e-10 -3.63731996e-30 5.25263365e-11 5.32985901e-30] energy per atom = -6.4314288949439335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0