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 18:14:54 -367.417789 6.5227 BFGS: 1 18:14:54 -377.870874 2.9080 BFGS: 2 18:14:54 -382.694911 1.7868 BFGS: 3 18:14:55 -385.353498 1.0054 BFGS: 4 18:14:55 -386.361938 0.6471 BFGS: 5 18:14:55 -386.509540 0.3002 BFGS: 6 18:14:55 -386.560809 0.2065 BFGS: 7 18:14:55 -386.597662 0.1934 BFGS: 8 18:14:55 -386.620220 0.1088 BFGS: 9 18:14:55 -386.625867 0.0865 BFGS: 10 18:14:56 -386.626985 0.0861 BFGS: 11 18:14:56 -386.628000 0.0858 BFGS: 12 18:14:56 -386.630987 0.0860 BFGS: 13 18:14:56 -386.637382 0.1455 BFGS: 14 18:14:56 -386.648310 0.2116 BFGS: 15 18:14:56 -386.659735 0.2395 BFGS: 16 18:14:56 -386.671680 0.2434 BFGS: 17 18:14:56 -386.683681 0.2322 BFGS: 18 18:14:56 -386.695364 0.2124 BFGS: 19 18:14:56 -386.706593 0.1887 BFGS: 20 18:14:56 -386.717423 0.1641 BFGS: 21 18:14:57 -386.728000 0.1404 BFGS: 22 18:14:57 -386.738474 0.1218 BFGS: 23 18:14:57 -386.748967 0.1270 BFGS: 24 18:14:57 -386.759560 0.1447 BFGS: 25 18:14:57 -386.770301 0.1599 BFGS: 26 18:14:57 -386.781212 0.1727 BFGS: 27 18:14:57 -386.792297 0.1835 BFGS: 28 18:14:57 -386.803547 0.1924 BFGS: 29 18:14:58 -386.814943 0.1995 BFGS: 30 18:14:58 -386.826459 0.2049 BFGS: 31 18:14:58 -386.838064 0.2087 BFGS: 32 18:14:58 -386.849721 0.2110 BFGS: 33 18:14:58 -386.861391 0.2118 BFGS: 34 18:14:58 -386.873030 0.2113 BFGS: 35 18:14:58 -386.884593 0.2094 BFGS: 36 18:14:58 -386.896031 0.2063 BFGS: 37 18:14:58 -386.907294 0.2019 BFGS: 38 18:14:58 -386.918329 0.1963 BFGS: 39 18:14:58 -386.929085 0.1895 BFGS: 40 18:14:59 -386.939508 0.1816 BFGS: 41 18:14:59 -386.949546 0.1726 BFGS: 42 18:14:59 -386.959148 0.1626 BFGS: 43 18:14:59 -386.968266 0.1517 BFGS: 44 18:14:59 -386.976855 0.1398 BFGS: 45 18:14:59 -386.984873 0.1290 BFGS: 46 18:14:59 -386.992285 0.1174 BFGS: 47 18:14:59 -386.999063 0.1049 BFGS: 48 18:14:59 -387.005186 0.0968 BFGS: 49 18:14:59 -387.010645 0.0936 BFGS: 50 18:14:59 -387.015442 0.0903 BFGS: 51 18:15:00 -387.019595 0.0869 BFGS: 52 18:15:00 -387.023147 0.0835 BFGS: 53 18:15:00 -387.026168 0.0799 BFGS: 54 18:15:00 -387.028782 0.0763 BFGS: 55 18:15:00 -387.031189 0.0726 BFGS: 56 18:15:00 -387.033708 0.0689 BFGS: 57 18:15:00 -387.036836 0.0695 BFGS: 58 18:15:00 -387.041392 0.0833 BFGS: 59 18:15:00 -387.046728 0.0799 BFGS: 60 18:15:00 -387.051241 0.0654 BFGS: 61 18:15:01 -387.053891 0.0712 BFGS: 62 18:15:01 -387.055515 0.0750 BFGS: 63 18:15:01 -387.058458 0.0793 BFGS: 64 18:15:01 -387.064649 0.1038 BFGS: 65 18:15:01 -387.069477 0.1279 BFGS: 66 18:15:01 -387.074204 0.1426 BFGS: 67 18:15:01 -387.079108 0.1530 BFGS: 68 18:15:01 -387.084257 0.1610 BFGS: 69 18:15:01 -387.089664 0.1672 BFGS: 70 18:15:02 -387.095322 0.1723 BFGS: 71 18:15:02 -387.101217 0.1763 BFGS: 72 18:15:02 -387.107328 0.1796 BFGS: 73 18:15:02 -387.113635 0.1822 BFGS: 74 18:15:02 -387.120117 0.1842 BFGS: 75 18:15:03 -387.126754 0.1857 BFGS: 76 18:15:03 -387.133526 0.1867 BFGS: 77 18:15:03 -387.140415 0.1874 BFGS: 78 18:15:03 -387.147405 0.1877 BFGS: 79 18:15:03 -387.154479 0.1877 BFGS: 80 18:15:04 -387.161623 0.1874 BFGS: 81 18:15:04 -387.168823 0.1868 BFGS: 82 18:15:04 -387.176067 0.1861 BFGS: 83 18:15:04 -387.183345 0.1851 BFGS: 84 18:15:04 -387.190645 0.1839 BFGS: 85 18:15:04 -387.197958 0.1826 BFGS: 86 18:15:05 -387.205275 0.1812 BFGS: 87 18:15:05 -387.212589 0.1796 BFGS: 88 18:15:05 -387.219892 0.1778 BFGS: 89 18:15:05 -387.227178 0.1760 BFGS: 90 18:15:05 -387.234440 0.1740 BFGS: 91 18:15:06 -387.241672 0.1720 BFGS: 92 18:15:06 -387.248870 0.1699 BFGS: 93 18:15:06 -387.256028 0.1676 BFGS: 94 18:15:06 -387.263142 0.1654 BFGS: 95 18:15:06 -387.270207 0.1630 BFGS: 96 18:15:06 -387.277220 0.1606 BFGS: 97 18:15:06 -387.284176 0.1581 BFGS: 98 18:15:06 -387.291073 0.1555 BFGS: 99 18:15:06 -387.297906 0.1529 BFGS: 100 18:15:06 -387.304672 0.1502 BFGS: 101 18:15:07 -387.311368 0.1475 BFGS: 102 18:15:07 -387.317991 0.1447 BFGS: 103 18:15:07 -387.324537 0.1419 BFGS: 104 18:15:07 -387.331004 0.1390 BFGS: 105 18:15:07 -387.337389 0.1361 BFGS: 106 18:15:07 -387.343689 0.1331 BFGS: 107 18:15:07 -387.349901 0.1301 BFGS: 108 18:15:07 -387.356021 0.1270 BFGS: 109 18:15:07 -387.362048 0.1239 BFGS: 110 18:15:07 -387.367978 0.1207 BFGS: 111 18:15:08 -387.373808 0.1174 BFGS: 112 18:15:08 -387.379536 0.1142 BFGS: 113 18:15:08 -387.385158 0.1108 BFGS: 114 18:15:08 -387.390672 0.1075 BFGS: 115 18:15:08 -387.396074 0.1040 BFGS: 116 18:15:09 -387.401361 0.1006 BFGS: 117 18:15:09 -387.406530 0.0971 BFGS: 118 18:15:09 -387.411578 0.0935 BFGS: 119 18:15:09 -387.416502 0.0899 BFGS: 120 18:15:09 -387.421298 0.0862 BFGS: 121 18:15:09 -387.425963 0.0825 BFGS: 122 18:15:09 -387.430493 0.0787 BFGS: 123 18:15:10 -387.434885 0.0749 BFGS: 124 18:15:10 -387.439134 0.0710 BFGS: 125 18:15:10 -387.443237 0.0670 BFGS: 126 18:15:10 -387.447189 0.0631 BFGS: 127 18:15:10 -387.450987 0.0590 BFGS: 128 18:15:10 -387.454625 0.0550 BFGS: 129 18:15:10 -387.458100 0.0512 BFGS: 130 18:15:10 -387.461406 0.0487 BFGS: 131 18:15:10 -387.464537 0.0469 BFGS: 132 18:15:11 -387.467489 0.0471 BFGS: 133 18:15:11 -387.470256 0.0473 BFGS: 134 18:15:11 -387.472830 0.0475 BFGS: 135 18:15:11 -387.475206 0.0477 BFGS: 136 18:15:11 -387.477376 0.0479 BFGS: 137 18:15:11 -387.479332 0.0481 BFGS: 138 18:15:11 -387.481065 0.0483 BFGS: 139 18:15:11 -387.482568 0.0484 BFGS: 140 18:15:11 -387.483832 0.0486 BFGS: 141 18:15:12 -387.484853 0.0487 BFGS: 142 18:15:12 -387.485654 0.0487 BFGS: 143 18:15:12 -387.486135 0.0486 BFGS: 144 18:15:12 -387.487323 0.0482 BFGS: 145 18:15:12 -387.487977 0.0479 BFGS: 146 18:15:12 -387.488406 0.0477 BFGS: 147 18:15:12 -387.488676 0.0476 BFGS: 148 18:15:12 -387.488804 0.0478 BFGS: 149 18:15:13 -387.489034 0.0483 BFGS: 150 18:15:13 -387.489506 0.0495 BFGS: 151 18:15:13 -387.490191 0.0515 BFGS: 152 18:15:13 -387.490770 0.0532 BFGS: 153 18:15:13 -387.491205 0.0541 BFGS: 154 18:15:13 -387.491625 0.0546 BFGS: 155 18:15:13 -387.492197 0.0545 BFGS: 156 18:15:13 -387.493265 0.0537 BFGS: 157 18:15:14 -387.494955 0.0521 BFGS: 158 18:15:14 -387.496700 0.0504 BFGS: 159 18:15:14 -387.498527 0.0514 BFGS: 160 18:15:14 -387.500422 0.0586 BFGS: 161 18:15:14 -387.502365 0.0645 BFGS: 162 18:15:14 -387.504342 0.0692 BFGS: 163 18:15:14 -387.506342 0.0730 BFGS: 164 18:15:14 -387.508354 0.0761 BFGS: 165 18:15:15 -387.510371 0.0784 BFGS: 166 18:15:15 -387.512385 0.0802 BFGS: 167 18:15:15 -387.514392 0.0814 BFGS: 168 18:15:15 -387.516385 0.0822 BFGS: 169 18:15:15 -387.518361 0.0825 BFGS: 170 18:15:15 -387.520314 0.0825 BFGS: 171 18:15:15 -387.522240 0.0822 BFGS: 172 18:15:15 -387.524136 0.0815 BFGS: 173 18:15:15 -387.525997 0.0806 BFGS: 174 18:15:16 -387.527821 0.0795 BFGS: 175 18:15:16 -387.529604 0.0782 BFGS: 176 18:15:16 -387.531344 0.0766 BFGS: 177 18:15:16 -387.533037 0.0749 BFGS: 178 18:15:16 -387.534682 0.0730 BFGS: 179 18:15:16 -387.536275 0.0710 BFGS: 180 18:15:16 -387.537816 0.0689 BFGS: 181 18:15:16 -387.539303 0.0666 BFGS: 182 18:15:16 -387.540733 0.0643 BFGS: 183 18:15:17 -387.542106 0.0618 BFGS: 184 18:15:17 -387.543421 0.0593 BFGS: 185 18:15:17 -387.544676 0.0567 BFGS: 186 18:15:17 -387.545870 0.0541 BFGS: 187 18:15:17 -387.547003 0.0513 BFGS: 188 18:15:17 -387.548075 0.0486 BFGS: 189 18:15:17 -387.549084 0.0458 BFGS: 190 18:15:17 -387.550031 0.0430 BFGS: 191 18:15:18 -387.550915 0.0401 BFGS: 192 18:15:18 -387.551735 0.0372 BFGS: 193 18:15:18 -387.552493 0.0343 BFGS: 194 18:15:18 -387.553187 0.0314 BFGS: 195 18:15:18 -387.553818 0.0284 BFGS: 196 18:15:18 -387.554387 0.0255 BFGS: 197 18:15:18 -387.554892 0.0225 BFGS: 198 18:15:18 -387.555334 0.0195 BFGS: 199 18:15:18 -387.555714 0.0166 BFGS: 200 18:15:18 -387.556031 0.0136 BFGS: 201 18:15:18 -387.556287 0.0106 BFGS: 202 18:15:19 -387.556481 0.0076 BFGS: 203 18:15:19 -387.556614 0.0047 BFGS: 204 18:15:19 -387.556686 0.0017 BFGS: 205 18:15:19 -387.556701 0.0003 BFGS: 206 18:15:19 -387.556701 0.0003 BFGS: 207 18:15:19 -387.556701 0.0001 BFGS: 208 18:15:19 -387.556701 0.0000 BFGS: 209 18:15:19 -387.556701 0.0000 BFGS: 210 18:15:19 -387.556701 0.0000 BFGS: 211 18:15:19 -387.556701 0.0000 BFGS: 212 18:15:20 -387.556701 0.0000 BFGS: 213 18:15:20 -387.556701 0.0000 BFGS: 214 18:15:20 -387.556701 0.0000 BFGS: 215 18:15:20 -387.556701 0.0000 BFGS: 216 18:15:20 -387.556701 0.0000 BFGS: 217 18:15:20 -387.556701 0.0000 BFGS: 218 18:15:20 -387.556701 0.0000 BFGS: 219 18:15:20 -387.556701 0.0000 BFGS: 220 18:15:20 -387.556701 0.0000 BFGS: 221 18:15:20 -387.556701 0.0000 BFGS: 222 18:15:20 -387.556701 0.0000 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