element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:34:38 -572.213496 13.7119 BFGS: 1 14:34:38 -563.909533 16.2117 BFGS: 2 14:34:38 -581.208393 16.8225 BFGS: 3 14:34:38 -598.568381 16.7129 BFGS: 4 14:34:38 -613.395037 14.1252 BFGS: 5 14:34:39 -620.190910 6.9996 BFGS: 6 14:34:39 -622.941982 4.0223 BFGS: 7 14:34:39 -624.919467 3.6269 BFGS: 8 14:34:39 -626.868204 3.4466 BFGS: 9 14:34:39 -628.708622 3.1659 BFGS: 10 14:34:39 -630.387174 2.8293 BFGS: 11 14:34:40 -631.869922 2.6695 BFGS: 12 14:34:41 -633.138182 2.7010 BFGS: 13 14:34:41 -634.143496 2.7452 BFGS: 14 14:34:42 -634.964228 2.7827 BFGS: 15 14:34:43 -635.774727 2.7917 BFGS: 16 14:34:45 -636.523453 2.7820 BFGS: 17 14:34:46 -637.222133 2.7598 BFGS: 18 14:34:47 -637.874142 2.7327 BFGS: 19 14:34:48 -638.472232 2.6991 BFGS: 20 14:34:49 -639.029833 2.6626 BFGS: 21 14:34:50 -639.551177 2.6253 BFGS: 22 14:34:51 -640.040279 2.5881 BFGS: 23 14:34:51 -640.500831 2.5519 BFGS: 24 14:34:52 -640.935972 2.5170 BFGS: 25 14:34:53 -641.348345 2.4837 BFGS: 26 14:34:54 -641.740155 2.4521 BFGS: 27 14:34:54 -642.113267 2.4221 BFGS: 28 14:34:55 -642.469298 2.3937 BFGS: 29 14:34:55 -642.809691 2.3667 BFGS: 30 14:34:57 -643.135768 2.3410 BFGS: 31 14:34:57 -643.448761 2.3162 BFGS: 32 14:34:59 -643.749831 2.2923 BFGS: 33 14:34:59 -644.040062 2.2689 BFGS: 34 14:35:00 -644.320461 2.2459 BFGS: 35 14:35:00 -644.591474 2.2253 BFGS: 36 14:35:01 -644.853967 2.2031 BFGS: 37 14:35:01 -645.109345 2.1803 BFGS: 38 14:35:02 -645.358213 2.1579 BFGS: 39 14:35:02 -645.600909 2.1353 BFGS: 40 14:35:02 -645.837814 2.1131 BFGS: 41 14:35:03 -646.069181 2.0911 BFGS: 42 14:35:03 -646.295232 2.0695 BFGS: 43 14:35:04 -646.516129 2.0484 BFGS: 44 14:35:04 -646.732023 2.0279 BFGS: 45 14:35:05 -646.943059 2.0080 BFGS: 46 14:35:05 -647.149409 1.9886 BFGS: 47 14:35:06 -647.351283 1.9698 BFGS: 48 14:35:06 -647.548929 1.9513 BFGS: 49 14:35:07 -647.742627 1.9331 BFGS: 50 14:35:07 -647.932676 1.9149 BFGS: 51 14:35:08 -648.119375 1.8967 BFGS: 52 14:35:08 -648.303009 1.8783 BFGS: 53 14:35:09 -648.483834 1.8597 BFGS: 54 14:35:09 -648.662075 1.8407 BFGS: 55 14:35:10 -648.837922 1.8214 BFGS: 56 14:35:10 -649.011531 1.8019 BFGS: 57 14:35:10 -649.183028 1.7820 BFGS: 58 14:35:11 -649.352510 1.7618 BFGS: 59 14:35:11 -649.520051 1.7415 BFGS: 60 14:35:11 -649.685704 1.7209 BFGS: 61 14:35:12 -649.849508 1.7003 BFGS: 62 14:35:12 -650.011486 1.6795 BFGS: 63 14:35:12 -650.171651 1.6588 BFGS: 64 14:35:12 -650.330010 1.6381 BFGS: 65 14:35:13 -650.486561 1.6176 BFGS: 66 14:35:14 -650.641299 1.5972 BFGS: 67 14:35:14 -650.794217 1.5771 BFGS: 68 14:35:15 -650.945310 1.5574 BFGS: 69 14:35:15 -651.094572 1.5381 BFGS: 70 14:35:16 -651.242002 1.5194 BFGS: 71 14:35:17 -651.387607 1.5014 BFGS: 72 14:35:18 -651.531403 1.4841 BFGS: 73 14:35:18 -651.673418 1.4676 BFGS: 74 14:35:19 -651.813695 1.4521 BFGS: 75 14:35:20 -651.952290 1.4376 BFGS: 76 14:35:20 -652.089281 1.4241 BFGS: 77 14:35:21 -652.224760 1.4118 BFGS: 78 14:35:22 -652.358835 1.4007 BFGS: 79 14:35:23 -652.491629 1.3908 BFGS: 80 14:35:23 -652.623277 1.3821 BFGS: 81 14:35:23 -652.753922 1.3746 BFGS: 82 14:35:24 -652.883709 1.3683 BFGS: 83 14:35:25 -653.012787 1.3631 BFGS: 84 14:35:25 -653.141305 1.3590 BFGS: 85 14:35:26 -653.269406 1.3560 BFGS: 86 14:35:26 -653.397231 1.3539 BFGS: 87 14:35:27 -653.524916 1.3528 BFGS: 88 14:35:27 -653.652603 1.3522 BFGS: 89 14:35:28 -653.780515 1.3528 BFGS: 90 14:35:28 -653.908804 1.3543 BFGS: 91 14:35:29 -654.037621 1.3567 BFGS: 92 14:35:29 -654.167101 1.3597 BFGS: 93 14:35:29 -654.297361 1.3633 BFGS: 94 14:35:29 -654.428497 1.3673 BFGS: 95 14:35:30 -654.560580 1.3714 BFGS: 96 14:35:31 -654.693653 1.3754 BFGS: 97 14:35:31 -654.827723 1.3791 BFGS: 98 14:35:31 -654.962763 1.3820 BFGS: 99 14:35:32 -655.098702 1.3839 BFGS: 100 14:35:33 -655.235422 1.3842 BFGS: 101 14:35:33 -655.372753 1.3826 BFGS: 102 14:35:34 -655.510464 1.3784 BFGS: 103 14:35:34 -655.648257 1.3713 BFGS: 104 14:35:34 -655.785798 1.3596 BFGS: 105 14:35:35 -655.922914 1.3438 BFGS: 106 14:35:35 -656.059287 1.3235 BFGS: 107 14:35:36 -656.194546 1.2986 BFGS: 108 14:35:37 -656.328288 1.2688 BFGS: 109 14:35:37 -656.460097 1.2342 BFGS: 110 14:35:37 -656.589557 1.1950 BFGS: 111 14:35:37 -656.716273 1.1518 BFGS: 112 14:35:38 -656.839878 1.1052 BFGS: 113 14:35:38 -656.960043 1.0560 BFGS: 114 14:35:38 -657.076474 1.0053 BFGS: 115 14:35:39 -657.188920 0.9537 BFGS: 116 14:35:39 -657.297165 0.9023 BFGS: 117 14:35:39 -657.401040 0.8518 BFGS: 118 14:35:39 -657.500425 0.8027 BFGS: 119 14:35:39 -657.595254 0.7555 BFGS: 120 14:35:39 -657.685523 0.7103 BFGS: 121 14:35:39 -657.771285 0.6673 BFGS: 122 14:35:40 -657.852641 0.6265 BFGS: 123 14:35:40 -657.929734 0.5877 BFGS: 124 14:35:40 -658.002740 0.5665 BFGS: 125 14:35:40 -658.071858 0.5609 BFGS: 126 14:35:40 -658.137306 0.5517 BFGS: 127 14:35:40 -658.199319 0.5392 BFGS: 128 14:35:41 -658.258143 0.5234 BFGS: 129 14:35:41 -658.314030 0.5046 BFGS: 130 14:35:41 -658.367240 0.4828 BFGS: 131 14:35:41 -658.418027 0.4582 BFGS: 132 14:35:41 -658.466639 0.4310 BFGS: 133 14:35:41 -658.513308 0.4013 BFGS: 134 14:35:41 -658.558242 0.3693 BFGS: 135 14:35:41 -658.601616 0.3429 BFGS: 136 14:35:42 -658.643565 0.3429 BFGS: 137 14:35:42 -658.684168 0.3394 BFGS: 138 14:35:42 -658.723445 0.3320 BFGS: 139 14:35:42 -658.761338 0.3199 BFGS: 140 14:35:42 -658.797704 0.3024 BFGS: 141 14:35:42 -658.832302 0.2783 BFGS: 142 14:35:42 -658.864776 0.2503 BFGS: 143 14:35:43 -658.894629 0.3164 BFGS: 144 14:35:43 -658.920970 0.4155 BFGS: 145 14:35:43 -658.936521 0.4602 BFGS: 146 14:35:43 -658.955716 0.4514 BFGS: 147 14:35:43 -658.969026 0.3981 BFGS: 148 14:35:43 -658.978543 0.3282 BFGS: 149 14:35:44 -658.986135 0.2404 BFGS: 150 14:35:44 -658.992605 0.1708 BFGS: 151 14:35:44 -659.004997 0.1650 BFGS: 152 14:35:44 -659.139241 0.1837 BFGS: 153 14:35:44 -659.150115 0.2117 BFGS: 154 14:35:44 -659.157908 0.2282 BFGS: 155 14:35:44 -659.161826 0.2407 BFGS: 156 14:35:45 -659.166110 0.2353 BFGS: 157 14:35:45 -659.173221 0.2192 BFGS: 158 14:35:45 -659.177273 0.2093 BFGS: 159 14:35:45 -659.183156 0.1952 BFGS: 160 14:35:45 -659.188611 0.2019 BFGS: 161 14:35:45 -659.194511 0.2081 BFGS: 162 14:35:45 -659.201274 0.1910 BFGS: 163 14:35:45 -659.208829 0.1865 BFGS: 164 14:35:46 -659.216590 0.1893 BFGS: 165 14:35:46 -659.224369 0.1905 BFGS: 166 14:35:46 -659.232065 0.1902 BFGS: 167 14:35:46 -659.239690 0.1886 BFGS: 168 14:35:46 -659.247217 0.1858 BFGS: 169 14:35:46 -659.254637 0.1821 BFGS: 170 14:35:46 -659.261922 0.1775 BFGS: 171 14:35:47 -659.269058 0.1723 BFGS: 172 14:35:47 -659.276023 0.1688 BFGS: 173 14:35:47 -659.282808 0.1679 BFGS: 174 14:35:47 -659.289401 0.1777 BFGS: 175 14:35:47 -659.295796 0.1880 BFGS: 176 14:35:47 -659.301988 0.1972 BFGS: 177 14:35:47 -659.307978 0.2054 BFGS: 178 14:35:47 -659.313760 0.2125 BFGS: 179 14:35:48 -659.319339 0.2185 BFGS: 180 14:35:48 -659.324711 0.2234 BFGS: 181 14:35:48 -659.329880 0.2271 BFGS: 182 14:35:48 -659.334845 0.2297 BFGS: 183 14:35:48 -659.339609 0.2312 BFGS: 184 14:35:48 -659.344169 0.2314 BFGS: 185 14:35:48 -659.348531 0.2304 BFGS: 186 14:35:48 -659.352690 0.2282 BFGS: 187 14:35:48 -659.356652 0.2247 BFGS: 188 14:35:49 -659.360409 0.2198 BFGS: 189 14:35:49 -659.363968 0.2136 BFGS: 190 14:35:49 -659.367319 0.2058 BFGS: 191 14:35:49 -659.370466 0.1965 BFGS: 192 14:35:49 -659.373394 0.1854 BFGS: 193 14:35:49 -659.376110 0.1725 BFGS: 194 14:35:49 -659.378584 0.1571 BFGS: 195 14:35:50 -659.380828 0.1392 BFGS: 196 14:35:50 -659.382776 0.1174 BFGS: 197 14:35:50 -659.384451 0.0909 BFGS: 198 14:35:50 -659.385623 0.0539 BFGS: 199 14:35:50 -659.386200 0.0445 BFGS: 200 14:35:50 -659.386333 0.0299 BFGS: 201 14:35:50 -659.386664 0.0202 BFGS: 202 14:35:50 -659.386429 0.0112 BFGS: 203 14:35:51 -659.386612 0.0044 BFGS: 204 14:35:51 -659.386628 0.0034 BFGS: 205 14:35:51 -659.386591 0.0016 BFGS: 206 14:35:51 -659.386528 0.0014 BFGS: 207 14:35:51 -659.386495 0.0006 BFGS: 208 14:35:51 -659.386492 0.0003 BFGS: 209 14:35:52 -659.386495 0.0002 BFGS: 210 14:35:52 -659.386500 0.0001 BFGS: 211 14:35:52 -659.386504 0.0000 BFGS: 212 14:35:52 -659.386505 0.0000 BFGS: 213 14:35:52 -659.386505 0.0000 BFGS: 214 14:35:52 -659.386505 0.0000 BFGS: 215 14:35:52 -659.386505 0.0000 BFGS: 216 14:35:52 -659.386505 0.0000 BFGS: 217 14:35:52 -659.386505 0.0000 BFGS: 218 14:35:52 -659.386505 0.0000 BFGS: 219 14:35:53 -659.386505 0.0000 Minimization converged after 219 steps. Maximum force component: 5.585388160217603e-09 eV/Angstrom Maximum stress component: 1.1714984642921526e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.39018803e-01 1.28199887e-31 1.04351970e-32] [4.53266188e-17 4.39018803e-01 9.58967852e-32] [5.60981197e-01 5.60981197e-01 1.22451632e-16] [1.05685470e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.72352136e-01 3.33333333e-01] [2.27647864e-01 8.94314530e-01 3.33333333e-01] [7.72352136e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.05685470e-01 6.66666667e-01] [8.94314530e-01 2.27647864e-01 6.66666667e-01] [5.60981197e-01 0.00000000e+00 0.00000000e+00] [2.26633094e-16 5.60981197e-01 1.22451632e-16] [4.39018803e-01 4.39018803e-01 2.05493111e-32] [2.27647864e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.94314530e-01 3.33333333e-01] [1.05685470e-01 7.72352136e-01 3.33333333e-01] [8.94314530e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.27647864e-01 6.66666667e-01] [7.72352136e-01 1.05685470e-01 6.66666667e-01] [2.69643824e-01 5.81075977e-33 1.41811652e-32] [1.35979856e-16 2.69643824e-01 1.71244259e-32] [7.30356176e-01 7.30356176e-01 1.22451632e-16] [9.36310491e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.02977157e-01 3.33333333e-01] [3.97022843e-01 6.36895092e-02 3.33333333e-01] [6.02977157e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.36310491e-01 6.66666667e-01] [6.36895092e-02 3.97022843e-01 6.66666667e-01] [7.30356176e-01 1.21662783e-32 1.49838727e-33] [5.89246044e-16 7.30356176e-01 1.22451632e-16] [2.69643824e-01 2.69643824e-01 1.09596326e-31] [3.97022843e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.36895092e-02 3.33333333e-01] [9.36310491e-01 6.02977157e-01 3.33333333e-01] [6.36895092e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.97022843e-01 6.66666667e-01] [6.02977157e-01 9.36310491e-01 6.66666667e-01] [2.51827268e-01 1.00000000e+00 5.00000000e-01] [6.79899281e-17 2.51827268e-01 5.00000000e-01] [7.48172732e-01 7.48172732e-01 5.00000000e-01] [9.18493934e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.85160601e-01 8.33333333e-01] [4.14839399e-01 8.15060657e-02 8.33333333e-01] [5.85160601e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.18493934e-01 1.66666667e-01] [8.15060657e-02 4.14839399e-01 1.66666667e-01] [7.48172732e-01 1.00000000e+00 5.00000000e-01] [6.34572663e-16 7.48172732e-01 5.00000000e-01] [2.51827268e-01 2.51827268e-01 5.00000000e-01] [4.14839399e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.15060657e-02 8.33333333e-01] [9.18493934e-01 5.85160601e-01 8.33333333e-01] [8.15060657e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.14839399e-01 1.66666667e-01] [5.85160601e-01 9.18493934e-01 1.66666667e-01] [5.02833228e-01 4.97166772e-01 6.90690024e-01] [5.02833228e-01 5.66645639e-03 6.90690024e-01] [9.94333544e-01 4.97166772e-01 6.90690024e-01] [4.97166772e-01 5.02833228e-01 3.09309976e-01] [5.66645639e-03 5.02833228e-01 3.09309976e-01] [4.97166772e-01 9.94333544e-01 3.09309976e-01] [1.69499895e-01 8.30500105e-01 2.40233568e-02] [1.69499895e-01 3.38999790e-01 2.40233568e-02] [6.61000210e-01 8.30500105e-01 2.40233568e-02] [1.63833438e-01 8.36166562e-01 6.42643310e-01] [6.72333123e-01 8.36166562e-01 6.42643310e-01] [1.63833438e-01 3.27666877e-01 6.42643310e-01] [8.36166562e-01 1.63833438e-01 3.57356690e-01] [8.36166562e-01 6.72333123e-01 3.57356690e-01] [3.27666877e-01 1.63833438e-01 3.57356690e-01] [8.30500105e-01 1.69499895e-01 9.75976643e-01] [3.38999790e-01 1.69499895e-01 9.75976643e-01] [8.30500105e-01 6.61000210e-01 9.75976643e-01] [6.65045253e-01 7.52304201e-01 5.54730576e-01] [2.47695799e-01 9.12741052e-01 5.54730576e-01] [8.72589484e-02 3.34954747e-01 5.54730576e-01] [7.52304201e-01 6.65045253e-01 4.45269424e-01] [9.12741052e-01 2.47695799e-01 4.45269424e-01] [3.34954747e-01 8.72589484e-02 4.45269424e-01] [3.31711919e-01 8.56375344e-02 8.88063909e-01] [9.14362466e-01 2.46074385e-01 8.88063909e-01] [7.53925615e-01 6.68288081e-01 8.88063909e-01] [4.18970868e-01 9.98378586e-01 7.78602758e-01] [5.79407718e-01 5.81029132e-01 7.78602758e-01] [1.62141402e-03 4.20592282e-01 7.78602758e-01] [9.98378586e-01 4.18970868e-01 2.21397242e-01] [5.81029132e-01 5.79407718e-01 2.21397242e-01] [4.20592282e-01 1.62141402e-03 2.21397242e-01] [8.56375344e-02 3.31711919e-01 1.11936091e-01] [2.46074385e-01 9.14362466e-01 1.11936091e-01] [6.68288081e-01 7.53925615e-01 1.11936091e-01] [3.34954747e-01 2.47695799e-01 4.45269424e-01] [7.52304201e-01 8.72589484e-02 4.45269424e-01] [9.12741052e-01 6.65045253e-01 4.45269424e-01] [2.47695799e-01 3.34954747e-01 5.54730576e-01] [8.72589484e-02 7.52304201e-01 5.54730576e-01] [6.65045253e-01 9.12741052e-01 5.54730576e-01] [1.62141402e-03 5.81029132e-01 7.78602758e-01] [4.18970868e-01 4.20592282e-01 7.78602758e-01] [5.79407718e-01 9.98378586e-01 7.78602758e-01] [9.14362466e-01 6.68288081e-01 8.88063909e-01] [7.53925615e-01 8.56375344e-02 8.88063909e-01] [3.31711919e-01 2.46074385e-01 8.88063909e-01] [6.68288081e-01 9.14362466e-01 1.11936091e-01] [8.56375344e-02 7.53925615e-01 1.11936091e-01] [2.46074385e-01 3.31711919e-01 1.11936091e-01] [5.81029132e-01 1.62141402e-03 2.21397242e-01] [4.20592282e-01 4.18970868e-01 2.21397242e-01] [9.98378586e-01 5.79407718e-01 2.21397242e-01]] cellpar = Cell([[19.59507335639063, -3.4608922907227514e-17, -5.697439804189011e-18], [-9.797536678195312, 16.969831315653902, -6.000453109236094e-16], [-1.8280045030203045e-18, 3.949481899108318e-15, 7.197877287150149]]) forces = [[-1.54062586e-09 2.72106160e-27 4.50474120e-28] [ 7.70312930e-10 -1.33422113e-09 4.71775939e-26] [ 7.70312930e-10 1.33422113e-09 -4.76209704e-26] [-1.54062586e-09 2.73296101e-27 4.43534191e-28] [ 7.70312930e-10 -1.33422113e-09 4.71768053e-26] [ 7.70312930e-10 1.33422113e-09 -4.76225476e-26] [-1.54062586e-09 2.72106160e-27 4.42903288e-28] [ 7.70312930e-10 -1.33422113e-09 4.71786980e-26] [ 7.70312930e-10 1.33422113e-09 -4.76203395e-26] [ 1.54062586e-09 -2.70618733e-27 -4.57670354e-28] [-7.70312930e-10 1.33422113e-09 -4.71799598e-26] [-7.70312930e-10 -1.33422113e-09 4.76193931e-26] [ 1.54062586e-09 -2.72106160e-27 -4.51420474e-28] [-7.70312930e-10 1.33422113e-09 -4.71774362e-26] [-7.70312930e-10 -1.33422113e-09 4.76260176e-26] [ 1.54062586e-09 -2.70916219e-27 -4.52997731e-28] [-7.70312930e-10 1.33422113e-09 -4.71824834e-26] [-7.70312930e-10 -1.33422113e-09 4.76216013e-26] [ 7.77748558e-10 -1.46885893e-27 -2.16042786e-28] [-3.88874279e-10 6.73550009e-10 -2.38113666e-26] [-3.88874279e-10 -6.73550009e-10 2.40422356e-26] [ 7.77748558e-10 -1.42126129e-27 -2.26137229e-28] [-3.88874279e-10 6.73550009e-10 -2.38101048e-26] [-3.88874279e-10 -6.73550009e-10 2.40475982e-26] [ 7.77748558e-10 -1.46885893e-27 -2.24244521e-28] [-3.88874279e-10 6.73550009e-10 -2.38151520e-26] [-3.88874279e-10 -6.73550009e-10 2.40425510e-26] [-7.77748558e-10 1.37366364e-27 2.26137229e-28] [ 3.88874279e-10 -6.73550009e-10 2.38201992e-26] [ 3.88874279e-10 6.73550009e-10 -2.40438128e-26] [-7.77748558e-10 1.42126129e-27 2.21090008e-28] [ 3.88874279e-10 -6.73550009e-10 2.38126284e-26] [ 3.88874279e-10 6.73550009e-10 -2.40408949e-26] [-7.77748558e-10 1.37366364e-27 2.23613618e-28] [ 3.88874279e-10 -6.73550009e-10 2.38214610e-26] [ 3.88874279e-10 6.73550009e-10 -2.40438128e-26] [-4.59679855e-10 8.11889008e-28 1.37441374e-28] [ 2.29839928e-10 -3.98094432e-10 1.40764332e-26] [ 2.29839928e-10 3.98094432e-10 -1.42133028e-26] [-4.59679855e-10 8.59486649e-28 1.33025055e-28] [ 2.29839928e-10 -3.98094432e-10 1.40799032e-26] [ 2.29839928e-10 3.98094432e-10 -1.42111933e-26] [-4.59679855e-10 8.11889008e-28 1.36810471e-28] [ 2.29839928e-10 -3.98094432e-10 1.40764332e-26] [ 2.29839928e-10 3.98094432e-10 -1.42126128e-26] [ 4.59679855e-10 -8.59486649e-28 -1.33655958e-28] [-2.29839928e-10 3.98094432e-10 -1.40751714e-26] [-2.29839928e-10 -3.98094432e-10 1.42057517e-26] [ 4.59679855e-10 -8.11889008e-28 -1.45012206e-28] [-2.29839928e-10 3.98094432e-10 -1.40802186e-26] [-2.29839928e-10 -3.98094432e-10 1.42126128e-26] [ 4.59679855e-10 -8.59486649e-28 -1.32394153e-28] [-2.29839928e-10 3.98094432e-10 -1.40739096e-26] [-2.29839928e-10 -3.98094432e-10 1.42094583e-26] [ 1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [ 5.19379329e-25 1.16472080e-09 -2.26327405e-09] [-1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [-1.00867780e-09 5.82360400e-10 2.26327405e-09] [ 1.00867780e-09 5.82360400e-10 2.26327405e-09] [-4.96146712e-25 -1.16472080e-09 2.26327405e-09] [ 1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [ 1.39488748e-25 1.16472080e-09 -2.26327405e-09] [-1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [-1.00867780e-09 5.82360400e-10 2.26327405e-09] [ 1.00867780e-09 5.82360400e-10 2.26327405e-09] [-2.89351559e-25 -1.16472080e-09 2.26327405e-09] [ 1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [-4.40737877e-26 1.16472080e-09 -2.26327405e-09] [-1.00867780e-09 -5.82360400e-10 -2.26327405e-09] [-1.00867780e-09 5.82360400e-10 2.26327405e-09] [ 1.00867780e-09 5.82360400e-10 2.26327405e-09] [-2.89351559e-25 -1.16472080e-09 2.26327405e-09] [ 1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [ 4.33249830e-09 3.66666914e-09 -1.86212166e-09] [-5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 1.00917947e-09 5.58538816e-09 1.86212166e-09] [ 4.33249830e-09 -3.66666914e-09 1.86212166e-09] [ 1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [ 4.33249830e-09 3.66666914e-09 -1.86212166e-09] [-5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 1.00917947e-09 5.58538816e-09 1.86212166e-09] [ 4.33249830e-09 -3.66666914e-09 1.86212166e-09] [ 1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [ 4.33249830e-09 3.66666914e-09 -1.86212166e-09] [-5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 1.00917947e-09 5.58538816e-09 1.86212166e-09] [ 4.33249830e-09 -3.66666914e-09 1.86212166e-09] [-1.00917947e-09 5.58538816e-09 1.86212166e-09] [-4.33249830e-09 -3.66666914e-09 1.86212166e-09] [ 5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [-4.33249830e-09 3.66666914e-09 -1.86212166e-09] [-1.00917947e-09 5.58538816e-09 1.86212166e-09] [-4.33249830e-09 -3.66666914e-09 1.86212166e-09] [ 5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [-4.33249830e-09 3.66666914e-09 -1.86212166e-09] [-1.00917947e-09 5.58538816e-09 1.86212166e-09] [-4.33249830e-09 -3.66666914e-09 1.86212166e-09] [ 5.34167777e-09 -1.91871902e-09 1.86212166e-09] [ 5.34167777e-09 1.91871902e-09 -1.86212166e-09] [-1.00917947e-09 -5.58538816e-09 -1.86212166e-09] [-4.33249830e-09 3.66666914e-09 -1.86212166e-09]] stress = [-1.17149846e-10 -1.17149846e-10 -3.87001281e-12 6.36989408e-26 -1.84620656e-28 9.38235793e-26] energy per atom = -6.009417495786836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0