element(s): ['O', 'P'] AFLOW prototype label: A5B2_hR28_161_a3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.606193', '1.3025423', '0.26870789', '0.37368687', '0.55390922', '0.280428', '0.43999304', '0.94406492', '0.05994984', '0.21773787', '0.10441705', '0.7794502', '0.34418934', '0.05691795', '0.87987985', '0.18726796'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0. 0. 0.26870789] [0.12913247 0.98478371 0.42477675] [0.53681404 0.18951301 0.40725088] [0.69506485 0.06516286 0.4093522 ] [0. 0. 0.37368687] [0.68222936 0.18742063 0.37468859]] spacegroup = 161 cell = [[10.6062, 0, 0], [-5.3031, 9.1852386376185, 0], [0, 0, 13.815]] ========================================= Step Time Energy fmax BFGS: 0 16:47:28 -367.417789 6.522737 BFGS: 1 16:47:29 -377.870874 2.907961 BFGS: 2 16:47:29 -382.694911 1.786840 BFGS: 3 16:47:30 -385.353498 1.005390 BFGS: 4 16:47:30 -386.361938 0.647127 BFGS: 5 16:47:30 -386.509540 0.300234 BFGS: 6 16:47:31 -386.560809 0.206490 BFGS: 7 16:47:31 -386.597662 0.193445 BFGS: 8 16:47:31 -386.620220 0.108761 BFGS: 9 16:47:32 -386.625867 0.086515 BFGS: 10 16:47:32 -386.626985 0.086113 BFGS: 11 16:47:32 -386.628000 0.085827 BFGS: 12 16:47:33 -386.630987 0.086037 BFGS: 13 16:47:33 -386.637382 0.145514 BFGS: 14 16:47:34 -386.648310 0.211619 BFGS: 15 16:47:34 -386.659735 0.239502 BFGS: 16 16:47:35 -386.671680 0.243420 BFGS: 17 16:47:35 -386.683681 0.232196 BFGS: 18 16:47:36 -386.695364 0.212372 BFGS: 19 16:47:36 -386.706593 0.188672 BFGS: 20 16:47:36 -386.717423 0.164123 BFGS: 21 16:47:37 -386.728000 0.140376 BFGS: 22 16:47:37 -386.738474 0.121813 BFGS: 23 16:47:38 -386.748967 0.127036 BFGS: 24 16:47:38 -386.759560 0.144696 BFGS: 25 16:47:39 -386.770301 0.159857 BFGS: 26 16:47:39 -386.781212 0.172739 BFGS: 27 16:47:39 -386.792297 0.183533 BFGS: 28 16:47:40 -386.803547 0.192403 BFGS: 29 16:47:40 -386.814943 0.199482 BFGS: 30 16:47:41 -386.826459 0.204881 BFGS: 31 16:47:41 -386.838064 0.208692 BFGS: 32 16:47:41 -386.849721 0.210993 BFGS: 33 16:47:42 -386.861391 0.211849 BFGS: 34 16:47:42 -386.873030 0.211318 BFGS: 35 16:47:43 -386.884593 0.209449 BFGS: 36 16:47:43 -386.896031 0.206289 BFGS: 37 16:47:44 -386.907294 0.201882 BFGS: 38 16:47:44 -386.918329 0.196271 BFGS: 39 16:47:44 -386.929085 0.189497 BFGS: 40 16:47:45 -386.939508 0.181603 BFGS: 41 16:47:45 -386.949546 0.172635 BFGS: 42 16:47:46 -386.959148 0.162637 BFGS: 43 16:47:46 -386.968266 0.151660 BFGS: 44 16:47:47 -386.976855 0.139754 BFGS: 45 16:47:47 -386.984873 0.129025 BFGS: 46 16:47:47 -386.992285 0.117422 BFGS: 47 16:47:48 -386.999063 0.104880 BFGS: 48 16:47:48 -387.005186 0.096801 BFGS: 49 16:47:49 -387.010645 0.093615 BFGS: 50 16:47:49 -387.015442 0.090326 BFGS: 51 16:47:50 -387.019595 0.086940 BFGS: 52 16:47:50 -387.023147 0.083463 BFGS: 53 16:47:51 -387.026168 0.079902 BFGS: 54 16:47:51 -387.028782 0.076267 BFGS: 55 16:47:52 -387.031189 0.072574 BFGS: 56 16:47:52 -387.033708 0.068860 BFGS: 57 16:47:53 -387.036836 0.069509 BFGS: 58 16:47:53 -387.041392 0.083254 BFGS: 59 16:47:54 -387.046728 0.079911 BFGS: 60 16:47:54 -387.051241 0.065437 BFGS: 61 16:47:55 -387.053891 0.071249 BFGS: 62 16:47:55 -387.055515 0.075003 BFGS: 63 16:47:55 -387.058458 0.079281 BFGS: 64 16:47:56 -387.064649 0.103819 BFGS: 65 16:47:56 -387.069477 0.127880 BFGS: 66 16:47:56 -387.074204 0.142569 BFGS: 67 16:47:57 -387.079108 0.153016 BFGS: 68 16:47:57 -387.084257 0.160971 BFGS: 69 16:47:57 -387.089664 0.167244 BFGS: 70 16:47:58 -387.095322 0.172276 BFGS: 71 16:47:58 -387.101217 0.176332 BFGS: 72 16:47:59 -387.107328 0.179590 BFGS: 73 16:47:59 -387.113635 0.182174 BFGS: 74 16:47:59 -387.120117 0.184177 BFGS: 75 16:48:00 -387.126754 0.185674 BFGS: 76 16:48:00 -387.133526 0.186725 BFGS: 77 16:48:00 -387.140415 0.187381 BFGS: 78 16:48:01 -387.147405 0.187685 BFGS: 79 16:48:01 -387.154479 0.187675 BFGS: 80 16:48:02 -387.161623 0.187385 BFGS: 81 16:48:02 -387.168823 0.186843 BFGS: 82 16:48:02 -387.176067 0.186074 BFGS: 83 16:48:03 -387.183345 0.185103 BFGS: 84 16:48:03 -387.190645 0.183948 BFGS: 85 16:48:03 -387.197958 0.182628 BFGS: 86 16:48:04 -387.205275 0.181158 BFGS: 87 16:48:04 -387.212589 0.179553 BFGS: 88 16:48:05 -387.219892 0.177823 BFGS: 89 16:48:05 -387.227178 0.175980 BFGS: 90 16:48:05 -387.234440 0.174034 BFGS: 91 16:48:06 -387.241672 0.171992 BFGS: 92 16:48:06 -387.248870 0.169861 BFGS: 93 16:48:06 -387.256028 0.167649 BFGS: 94 16:48:07 -387.263142 0.165359 BFGS: 95 16:48:07 -387.270207 0.162998 BFGS: 96 16:48:08 -387.277220 0.160568 BFGS: 97 16:48:08 -387.284176 0.158074 BFGS: 98 16:48:08 -387.291073 0.155519 BFGS: 99 16:48:09 -387.297906 0.152905 BFGS: 100 16:48:09 -387.304672 0.150233 BFGS: 101 16:48:09 -387.311368 0.147507 BFGS: 102 16:48:10 -387.317991 0.144727 BFGS: 103 16:48:10 -387.324537 0.141895 BFGS: 104 16:48:11 -387.331004 0.139012 BFGS: 105 16:48:11 -387.337389 0.136078 BFGS: 106 16:48:11 -387.343689 0.133095 BFGS: 107 16:48:12 -387.349901 0.130062 BFGS: 108 16:48:12 -387.356021 0.126981 BFGS: 109 16:48:12 -387.362048 0.123850 BFGS: 110 16:48:13 -387.367978 0.120671 BFGS: 111 16:48:13 -387.373808 0.117444 BFGS: 112 16:48:13 -387.379536 0.114168 BFGS: 113 16:48:14 -387.385158 0.110843 BFGS: 114 16:48:14 -387.390672 0.107469 BFGS: 115 16:48:15 -387.396074 0.104046 BFGS: 116 16:48:15 -387.401361 0.100574 BFGS: 117 16:48:15 -387.406530 0.097052 BFGS: 118 16:48:16 -387.411578 0.093480 BFGS: 119 16:48:16 -387.416502 0.089857 BFGS: 120 16:48:17 -387.421298 0.086184 BFGS: 121 16:48:17 -387.425963 0.082460 BFGS: 122 16:48:17 -387.430493 0.078684 BFGS: 123 16:48:18 -387.434885 0.074857 BFGS: 124 16:48:18 -387.439134 0.070978 BFGS: 125 16:48:18 -387.443237 0.067048 BFGS: 126 16:48:19 -387.447189 0.063067 BFGS: 127 16:48:19 -387.450987 0.059036 BFGS: 128 16:48:20 -387.454625 0.054956 BFGS: 129 16:48:20 -387.458100 0.051211 BFGS: 130 16:48:20 -387.461406 0.048745 BFGS: 131 16:48:21 -387.464537 0.046907 BFGS: 132 16:48:21 -387.467489 0.047124 BFGS: 133 16:48:22 -387.470256 0.047335 BFGS: 134 16:48:22 -387.472830 0.047541 BFGS: 135 16:48:22 -387.475206 0.047741 BFGS: 136 16:48:23 -387.477376 0.047933 BFGS: 137 16:48:23 -387.479332 0.048116 BFGS: 138 16:48:23 -387.481065 0.048288 BFGS: 139 16:48:24 -387.482568 0.048445 BFGS: 140 16:48:24 -387.483832 0.048581 BFGS: 141 16:48:25 -387.484853 0.048685 BFGS: 142 16:48:25 -387.485654 0.048718 BFGS: 143 16:48:26 -387.486135 0.048620 BFGS: 144 16:48:26 -387.487323 0.048166 BFGS: 145 16:48:27 -387.487977 0.047853 BFGS: 146 16:48:27 -387.488406 0.047679 BFGS: 147 16:48:27 -387.488676 0.047648 BFGS: 148 16:48:28 -387.488804 0.047796 BFGS: 149 16:48:28 -387.489034 0.048263 BFGS: 150 16:48:29 -387.489506 0.049479 BFGS: 151 16:48:29 -387.490191 0.051521 BFGS: 152 16:48:30 -387.490770 0.053166 BFGS: 153 16:48:30 -387.491205 0.054120 BFGS: 154 16:48:30 -387.491625 0.054592 BFGS: 155 16:48:31 -387.492197 0.054517 BFGS: 156 16:48:31 -387.493265 0.053686 BFGS: 157 16:48:32 -387.494955 0.052060 BFGS: 158 16:48:32 -387.496700 0.050388 BFGS: 159 16:48:32 -387.498527 0.051388 BFGS: 160 16:48:33 -387.500422 0.058613 BFGS: 161 16:48:33 -387.502365 0.064470 BFGS: 162 16:48:34 -387.504342 0.069215 BFGS: 163 16:48:34 -387.506342 0.073032 BFGS: 164 16:48:35 -387.508354 0.076060 BFGS: 165 16:48:35 -387.510371 0.078408 BFGS: 166 16:48:35 -387.512385 0.080163 BFGS: 167 16:48:36 -387.514392 0.081396 BFGS: 168 16:48:36 -387.516385 0.082167 BFGS: 169 16:48:37 -387.518361 0.082527 BFGS: 170 16:48:37 -387.520314 0.082519 BFGS: 171 16:48:37 -387.522240 0.082181 BFGS: 172 16:48:38 -387.524136 0.081547 BFGS: 173 16:48:38 -387.525997 0.080648 BFGS: 174 16:48:39 -387.527821 0.079509 BFGS: 175 16:48:39 -387.529604 0.078156 BFGS: 176 16:48:40 -387.531344 0.076609 BFGS: 177 16:48:40 -387.533037 0.074888 BFGS: 178 16:48:40 -387.534682 0.073012 BFGS: 179 16:48:41 -387.536275 0.070997 BFGS: 180 16:48:41 -387.537816 0.068856 BFGS: 181 16:48:42 -387.539303 0.066604 BFGS: 182 16:48:42 -387.540733 0.064252 BFGS: 183 16:48:42 -387.542106 0.061811 BFGS: 184 16:48:43 -387.543421 0.059291 BFGS: 185 16:48:43 -387.544676 0.056702 BFGS: 186 16:48:44 -387.545870 0.054051 BFGS: 187 16:48:44 -387.547003 0.051345 BFGS: 188 16:48:44 -387.548075 0.048592 BFGS: 189 16:48:45 -387.549084 0.045797 BFGS: 190 16:48:45 -387.550031 0.042966 BFGS: 191 16:48:46 -387.550915 0.040103 BFGS: 192 16:48:46 -387.551735 0.037214 BFGS: 193 16:48:46 -387.552493 0.034303 BFGS: 194 16:48:47 -387.553187 0.031372 BFGS: 195 16:48:47 -387.553818 0.028427 BFGS: 196 16:48:48 -387.554387 0.025469 BFGS: 197 16:48:48 -387.554892 0.022503 BFGS: 198 16:48:48 -387.555334 0.019530 BFGS: 199 16:48:49 -387.555714 0.016555 BFGS: 200 16:48:49 -387.556031 0.013578 BFGS: 201 16:48:49 -387.556287 0.010605 BFGS: 202 16:48:50 -387.556481 0.007637 BFGS: 203 16:48:50 -387.556614 0.004679 BFGS: 204 16:48:51 -387.556686 0.001741 BFGS: 205 16:48:51 -387.556701 0.000324 BFGS: 206 16:48:51 -387.556701 0.000301 BFGS: 207 16:48:52 -387.556701 0.000079 BFGS: 208 16:48:52 -387.556701 0.000034 BFGS: 209 16:48:53 -387.556701 0.000010 BFGS: 210 16:48:53 -387.556701 0.000006 BFGS: 211 16:48:53 -387.556701 0.000005 BFGS: 212 16:48:54 -387.556701 0.000003 BFGS: 213 16:48:54 -387.556701 0.000002 BFGS: 214 16:48:55 -387.556701 0.000001 BFGS: 215 16:48:55 -387.556701 0.000001 BFGS: 216 16:48:55 -387.556701 0.000000 BFGS: 217 16:48:56 -387.556701 0.000000 BFGS: 218 16:48:56 -387.556701 0.000000 BFGS: 219 16:48:57 -387.556701 0.000000 BFGS: 220 16:48:57 -387.556701 0.000000 BFGS: 221 16:48:57 -387.556701 0.000000 BFGS: 222 16:48:58 -387.556701 0.000000 Minimization converged after 222 steps. Maximum force component: 5.525231203743357e-09 eV/Angstrom Maximum stress component: 7.69487686074933e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 2.60573798e-01] [0.00000000e+00 2.23650869e-17 7.60573798e-01] [6.66666667e-01 3.33333333e-01 5.93907131e-01] [6.66666667e-01 3.33333333e-01 9.39071315e-02] [3.33333333e-01 6.66666667e-01 9.27240465e-01] [3.33333333e-01 6.66666667e-01 4.27240465e-01] [1.63662693e-01 9.99508161e-01 4.18332395e-01] [4.91839320e-04 1.64154532e-01 4.18332395e-01] [8.35845468e-01 8.36337307e-01 4.18332395e-01] [4.91839320e-04 8.36337307e-01 9.18332395e-01] [8.35845468e-01 9.99508161e-01 9.18332395e-01] [1.63662693e-01 1.64154532e-01 9.18332395e-01] [8.30329359e-01 3.32841494e-01 7.51665728e-01] [6.67158506e-01 4.97487865e-01 7.51665728e-01] [5.02512135e-01 1.69670641e-01 7.51665728e-01] [6.67158506e-01 1.69670641e-01 2.51665728e-01] [5.02512135e-01 3.32841494e-01 2.51665728e-01] [8.30329359e-01 4.97487865e-01 2.51665728e-01] [4.96996026e-01 6.66174827e-01 8.49990616e-02] [3.33825173e-01 8.30821199e-01 8.49990616e-02] [1.69178801e-01 5.03003974e-01 8.49990616e-02] [3.33825173e-01 5.03003974e-01 5.84999062e-01] [1.69178801e-01 6.66174827e-01 5.84999062e-01] [4.96996026e-01 8.30821199e-01 5.84999062e-01] [5.02023615e-01 1.70756924e-01 4.13570357e-01] [8.29243076e-01 3.31266691e-01 4.13570357e-01] [6.68733309e-01 4.97976385e-01 4.13570357e-01] [8.29243076e-01 4.97976385e-01 9.13570357e-01] [6.68733309e-01 1.70756924e-01 9.13570357e-01] [5.02023615e-01 3.31266691e-01 9.13570357e-01] [1.68690282e-01 5.04090258e-01 7.46903690e-01] [4.95909742e-01 6.64600024e-01 7.46903690e-01] [3.35399976e-01 8.31309718e-01 7.46903690e-01] [4.95909742e-01 8.31309718e-01 2.46903690e-01] [3.35399976e-01 5.04090258e-01 2.46903690e-01] [1.68690282e-01 6.64600024e-01 2.46903690e-01] [8.35356948e-01 8.37423591e-01 8.02370238e-02] [1.62576409e-01 9.97933357e-01 8.02370238e-02] [2.06664263e-03 1.64643052e-01 8.02370238e-02] [1.62576409e-01 1.64643052e-01 5.80237024e-01] [2.06664263e-03 8.37423591e-01 5.80237024e-01] [8.35356948e-01 9.97933357e-01 5.80237024e-01] [6.60077011e-01 7.91609181e-03 4.12480680e-01] [9.92083908e-01 6.52160919e-01 4.12480680e-01] [3.47839081e-01 3.39922989e-01 4.12480680e-01] [9.92083908e-01 3.39922989e-01 9.12480680e-01] [3.47839081e-01 7.91609181e-03 9.12480680e-01] [6.60077011e-01 6.52160919e-01 9.12480680e-01] [3.26743677e-01 3.41249425e-01 7.45814014e-01] [6.58750575e-01 9.85494252e-01 7.45814014e-01] [1.45057478e-02 6.73256323e-01 7.45814014e-01] [6.58750575e-01 6.73256323e-01 2.45814014e-01] [1.45057478e-02 3.41249425e-01 2.45814014e-01] [3.26743677e-01 9.85494252e-01 2.45814014e-01] [9.93410344e-01 6.74582758e-01 7.91473469e-02] [3.25417242e-01 3.18827586e-01 7.91473469e-02] [6.81172414e-01 6.58965597e-03 7.91473469e-02] [3.25417242e-01 6.58965597e-03 5.79147347e-01] [6.81172414e-01 6.74582758e-01 5.79147347e-01] [9.93410344e-01 3.18827586e-01 5.79147347e-01] [0.00000000e+00 0.00000000e+00 3.73671535e-01] [0.00000000e+00 1.22140100e-17 8.73671535e-01] [6.66666667e-01 3.33333333e-01 7.07004869e-01] [6.66666667e-01 3.33333333e-01 2.07004869e-01] [3.33333333e-01 6.66666667e-01 4.03382019e-02] [3.33333333e-01 6.66666667e-01 5.40338202e-01] [6.64568429e-01 1.62775420e-01 3.74401463e-01] [8.37224580e-01 5.01793009e-01 3.74401463e-01] [4.98206991e-01 3.35431571e-01 3.74401463e-01] [8.37224580e-01 3.35431571e-01 8.74401463e-01] [4.98206991e-01 1.62775420e-01 8.74401463e-01] [6.64568429e-01 5.01793009e-01 8.74401463e-01] [3.31235096e-01 4.96108754e-01 7.07734797e-01] [5.03891246e-01 8.35126342e-01 7.07734797e-01] [1.64873658e-01 6.68764904e-01 7.07734797e-01] [5.03891246e-01 6.68764904e-01 2.07734797e-01] [1.64873658e-01 4.96108754e-01 2.07734797e-01] [3.31235096e-01 8.35126342e-01 2.07734797e-01] [9.97901763e-01 8.29442087e-01 4.10681299e-02] [1.70557913e-01 1.68459676e-01 4.10681299e-02] [8.31540324e-01 2.09823726e-03 4.10681299e-02] [1.70557913e-01 2.09823726e-03 5.41068130e-01] [8.31540324e-01 8.29442087e-01 5.41068130e-01] [9.97901763e-01 1.68459676e-01 5.41068130e-01]] cellpar = Cell([[9.7435565030103, 2.729014336045313e-17, 9.766921708740758e-18], [-4.87177825150515, 8.438167454816071, 6.812699623848194e-17], [1.5631186838785836e-17, 9.314795890772759e-16, 13.969930371237139]]) forces = [[ 1.69422109e-27 1.00960495e-25 1.51416209e-09] [ 1.69422109e-27 1.00960495e-25 1.51416209e-09] [ 1.69422109e-27 1.00960495e-25 1.51416209e-09] [ 1.69422943e-27 1.00960495e-25 1.51416209e-09] [ 1.69422109e-27 1.00960495e-25 1.51416209e-09] [ 1.69422109e-27 1.00960495e-25 1.51416209e-09] [-2.57014321e-09 1.33431042e-10 -1.30458671e-09] [ 1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [ 1.40062628e-09 2.15909379e-09 -1.30458671e-09] [-1.40062628e-09 2.15909379e-09 -1.30458671e-09] [ 2.57014321e-09 1.33431042e-10 -1.30458671e-09] [-1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [-2.57014321e-09 1.33431042e-10 -1.30458671e-09] [ 1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [ 1.40062628e-09 2.15909379e-09 -1.30458671e-09] [-1.40062628e-09 2.15909379e-09 -1.30458671e-09] [ 2.57014321e-09 1.33431042e-10 -1.30458671e-09] [-1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [-2.57014321e-09 1.33431042e-10 -1.30458671e-09] [ 1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [ 1.40062628e-09 2.15909379e-09 -1.30458671e-09] [-1.40062628e-09 2.15909379e-09 -1.30458671e-09] [ 2.57014321e-09 1.33431042e-10 -1.30458671e-09] [-1.16951694e-09 -2.29252484e-09 -1.30458671e-09] [-5.94931766e-10 1.28221043e-09 -1.65376895e-09] [-8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [ 1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [-1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [ 5.94931766e-10 1.28221043e-09 -1.65376895e-09] [ 8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [-5.94931766e-10 1.28221043e-09 -1.65376895e-09] [-8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [ 1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [-1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [ 5.94931766e-10 1.28221043e-09 -1.65376895e-09] [ 8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [-5.94931766e-10 1.28221043e-09 -1.65376895e-09] [-8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [ 1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [-1.40789269e-09 -1.25879193e-10 -1.65376895e-09] [ 5.94931766e-10 1.28221043e-09 -1.65376895e-09] [ 8.12960924e-10 -1.15633124e-09 -1.65376895e-09] [ 1.44082522e-09 -2.41559663e-09 7.13727855e-10] [ 1.37155544e-09 2.45558955e-09 7.13727855e-10] [-2.81238065e-09 -3.99929259e-11 7.13727855e-10] [ 2.81238065e-09 -3.99929259e-11 7.13727855e-10] [-1.44082522e-09 -2.41559663e-09 7.13727855e-10] [-1.37155544e-09 2.45558955e-09 7.13727855e-10] [ 1.44082522e-09 -2.41559663e-09 7.13727855e-10] [ 1.37155544e-09 2.45558955e-09 7.13727855e-10] [-2.81238065e-09 -3.99929259e-11 7.13727855e-10] [ 2.81238065e-09 -3.99929259e-11 7.13727855e-10] [-1.44082522e-09 -2.41559663e-09 7.13727855e-10] [-1.37155544e-09 2.45558955e-09 7.13727855e-10] [ 1.44082522e-09 -2.41559663e-09 7.13727855e-10] [ 1.37155544e-09 2.45558955e-09 7.13727855e-10] [-2.81238065e-09 -3.99929259e-11 7.13727855e-10] [ 2.81238065e-09 -3.99929259e-11 7.13727855e-10] [-1.44082522e-09 -2.41559663e-09 7.13727855e-10] [-1.37155544e-09 2.45558955e-09 7.13727855e-10] [ 6.18398092e-27 3.68408428e-25 5.52523120e-09] [ 6.18312689e-27 3.68406949e-25 5.52523120e-09] [ 6.18312689e-27 3.68408428e-25 5.52523120e-09] [ 6.18312689e-27 3.68406949e-25 5.52523120e-09] [ 6.18227285e-27 3.68408428e-25 5.52523120e-09] [ 6.18227285e-27 3.68408428e-25 5.52523120e-09] [-5.49495008e-10 4.33197130e-09 -1.01833700e-10] [-3.47684969e-09 -2.64186228e-09 -1.01833700e-10] [ 4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [-4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [ 5.49495008e-10 4.33197130e-09 -1.01833700e-10] [ 3.47684969e-09 -2.64186228e-09 -1.01833700e-10] [-5.49495008e-10 4.33197130e-09 -1.01833700e-10] [-3.47684969e-09 -2.64186228e-09 -1.01833700e-10] [ 4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [-4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [ 5.49495008e-10 4.33197130e-09 -1.01833700e-10] [ 3.47684969e-09 -2.64186228e-09 -1.01833700e-10] [-5.49495008e-10 4.33197130e-09 -1.01833700e-10] [-3.47684969e-09 -2.64186228e-09 -1.01833700e-10] [ 4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [-4.02634469e-09 -1.69010901e-09 -1.01833700e-10] [ 5.49495008e-10 4.33197130e-09 -1.01833700e-10] [ 3.47684969e-09 -2.64186228e-09 -1.01833700e-10]] stress = [ 5.07211145e-11 5.07211145e-11 7.69487686e-11 1.43821947e-26 6.25043328e-27 -5.97930983e-27] energy per atom = -4.537283402793048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0