element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: A2B11C4_hR34_167_c_cef_be Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2942308', '5.9502827', '0.82892417', '0.90685881', '0.49927805', '0.88638797', '0.063062159', '0.2744453', '0.75555146'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0.32892417] [0. 0. 0.40685881] [0.24927805 0. 0.25 ] [0.36537585 0.42324101 0.19768631] [0. 0. 0. ] [0.63638797 0. 0.25 ]] spacegroup = 167 cell = [[6.2942, 0, 0], [-3.1471, 5.4509370965, 0], [0, 0, 37.4525]] ========================================= Step Time Energy fmax BFGS: 0 11:10:11 -684.487999 5.4103 BFGS: 1 11:10:12 -692.115846 4.7394 BFGS: 2 11:10:14 -698.966954 4.3833 BFGS: 3 11:10:14 -703.798739 2.1949 BFGS: 4 11:10:15 -707.821168 1.7409 BFGS: 5 11:10:15 -710.664475 1.3197 BFGS: 6 11:10:15 -712.706199 1.3759 BFGS: 7 11:10:16 -714.097586 1.5485 BFGS: 8 11:10:17 -714.928206 1.6397 BFGS: 9 11:10:17 -715.415015 1.6535 BFGS: 10 11:10:18 -715.807874 1.6392 BFGS: 11 11:10:18 -716.109619 1.6107 BFGS: 12 11:10:19 -716.338259 1.5762 BFGS: 13 11:10:20 -716.536360 1.5446 BFGS: 14 11:10:21 -716.722055 1.5188 BFGS: 15 11:10:22 -716.902109 1.4984 BFGS: 16 11:10:23 -717.079989 1.4828 BFGS: 17 11:10:24 -717.257711 1.4716 BFGS: 18 11:10:25 -717.436562 1.4650 BFGS: 19 11:10:26 -717.617141 1.4625 BFGS: 20 11:10:28 -717.797342 1.4613 BFGS: 21 11:10:28 -717.977366 1.4611 BFGS: 22 11:10:29 -718.157283 1.4614 BFGS: 23 11:10:29 -718.336950 1.4618 BFGS: 24 11:10:30 -718.516158 1.4619 BFGS: 25 11:10:31 -718.694812 1.4614 BFGS: 26 11:10:31 -718.872850 1.4597 BFGS: 27 11:10:31 -719.050209 1.4567 BFGS: 28 11:10:32 -719.226784 1.4519 BFGS: 29 11:10:32 -719.402493 1.4452 BFGS: 30 11:10:32 -719.577294 1.4367 BFGS: 31 11:10:32 -719.751185 1.4264 BFGS: 32 11:10:33 -719.924205 1.4144 BFGS: 33 11:10:33 -720.096427 1.4011 BFGS: 34 11:10:33 -720.267942 1.3865 BFGS: 35 11:10:34 -720.438848 1.3780 BFGS: 36 11:10:34 -720.609239 1.4007 BFGS: 37 11:10:34 -720.779193 1.4200 BFGS: 38 11:10:34 -720.948776 1.4364 BFGS: 39 11:10:34 -721.118040 1.4504 BFGS: 40 11:10:35 -721.287017 1.4625 BFGS: 41 11:10:35 -721.455718 1.4730 BFGS: 42 11:10:35 -721.624134 1.4821 BFGS: 43 11:10:35 -721.792243 1.4902 BFGS: 44 11:10:35 -721.960006 1.4973 BFGS: 45 11:10:36 -722.127373 1.5035 BFGS: 46 11:10:36 -722.294284 1.5091 BFGS: 47 11:10:36 -722.460672 1.5139 BFGS: 48 11:10:36 -722.626462 1.5182 BFGS: 49 11:10:37 -722.791577 1.5219 BFGS: 50 11:10:37 -722.955932 1.5251 BFGS: 51 11:10:37 -723.119444 1.5278 BFGS: 52 11:10:37 -723.282023 1.5300 BFGS: 53 11:10:37 -723.443581 1.5317 BFGS: 54 11:10:37 -723.604032 1.5328 BFGS: 55 11:10:37 -723.763286 1.5335 BFGS: 56 11:10:37 -723.921255 1.5336 BFGS: 57 11:10:37 -724.077851 1.5332 BFGS: 58 11:10:38 -724.232988 1.5323 BFGS: 59 11:10:38 -724.386577 1.5309 BFGS: 60 11:10:38 -724.538533 1.5290 BFGS: 61 11:10:38 -724.688772 1.5265 BFGS: 62 11:10:38 -724.837209 1.5235 BFGS: 63 11:10:38 -724.983764 1.5200 BFGS: 64 11:10:38 -725.128356 1.5160 BFGS: 65 11:10:38 -725.270906 1.5114 BFGS: 66 11:10:39 -725.411339 1.5063 BFGS: 67 11:10:39 -725.549580 1.5007 BFGS: 68 11:10:39 -725.685558 1.4945 BFGS: 69 11:10:40 -725.819202 1.4878 BFGS: 70 11:10:40 -725.950446 1.4805 BFGS: 71 11:10:40 -726.079224 1.4727 BFGS: 72 11:10:41 -726.205474 1.4644 BFGS: 73 11:10:41 -726.329136 1.4554 BFGS: 74 11:10:41 -726.450152 1.4460 BFGS: 75 11:10:41 -726.568465 1.4359 BFGS: 76 11:10:42 -726.684025 1.4254 BFGS: 77 11:10:42 -726.796779 1.4142 BFGS: 78 11:10:42 -726.906680 1.4025 BFGS: 79 11:10:42 -727.013682 1.3902 BFGS: 80 11:10:42 -727.117740 1.3773 BFGS: 81 11:10:43 -727.218813 1.3638 BFGS: 82 11:10:43 -727.316863 1.3498 BFGS: 83 11:10:43 -727.411851 1.3352 BFGS: 84 11:10:43 -727.503743 1.3199 BFGS: 85 11:10:43 -727.592506 1.3041 BFGS: 86 11:10:43 -727.678110 1.2877 BFGS: 87 11:10:43 -727.760526 1.2707 BFGS: 88 11:10:43 -727.839728 1.2531 BFGS: 89 11:10:43 -727.915694 1.2349 BFGS: 90 11:10:43 -727.988401 1.2161 BFGS: 91 11:10:44 -728.057833 1.1967 BFGS: 92 11:10:44 -728.123973 1.1767 BFGS: 93 11:10:45 -728.186810 1.1561 BFGS: 94 11:10:45 -728.246336 1.1349 BFGS: 95 11:10:46 -728.302547 1.1131 BFGS: 96 11:10:46 -728.355442 1.0907 BFGS: 97 11:10:47 -728.405029 1.0678 BFGS: 98 11:10:47 -728.451320 1.0443 BFGS: 99 11:10:47 -728.494333 1.0202 BFGS: 100 11:10:47 -728.534099 0.9957 BFGS: 101 11:10:48 -728.570654 0.9706 BFGS: 102 11:10:48 -728.604051 0.9451 BFGS: 103 11:10:48 -728.634357 0.9191 BFGS: 104 11:10:48 -728.661657 0.8928 BFGS: 105 11:10:49 -728.686062 0.8661 BFGS: 106 11:10:49 -728.707710 0.8392 BFGS: 107 11:10:49 -728.726779 0.8122 BFGS: 108 11:10:49 -728.743494 0.7852 BFGS: 109 11:10:49 -728.758141 0.7584 BFGS: 110 11:10:49 -728.771082 0.7320 BFGS: 111 11:10:50 -728.782763 0.7061 BFGS: 112 11:10:50 -728.793711 0.6812 BFGS: 113 11:10:51 -728.804505 0.6574 BFGS: 114 11:10:51 -728.815711 0.6351 BFGS: 115 11:10:52 -728.827803 0.6143 BFGS: 116 11:10:53 -728.841122 0.5950 BFGS: 117 11:10:53 -728.855868 0.5896 BFGS: 118 11:10:54 -728.872129 0.5936 BFGS: 119 11:10:55 -728.889914 0.5962 BFGS: 120 11:10:56 -728.909183 0.5976 BFGS: 121 11:10:56 -728.929866 0.5980 BFGS: 122 11:10:57 -728.951880 0.5974 BFGS: 123 11:10:57 -728.975133 0.5959 BFGS: 124 11:10:57 -728.999533 0.5936 BFGS: 125 11:10:58 -729.024988 0.5905 BFGS: 126 11:10:58 -729.051406 0.5868 BFGS: 127 11:10:58 -729.078699 0.5824 BFGS: 128 11:10:58 -729.106780 0.5774 BFGS: 129 11:10:58 -729.135564 0.5719 BFGS: 130 11:10:58 -729.164967 0.5659 BFGS: 131 11:10:58 -729.194908 0.5594 BFGS: 132 11:10:58 -729.225306 0.5525 BFGS: 133 11:10:59 -729.256080 0.5452 BFGS: 134 11:10:59 -729.287154 0.5376 BFGS: 135 11:10:59 -729.318450 0.5296 BFGS: 136 11:10:59 -729.349892 0.5212 BFGS: 137 11:10:59 -729.381408 0.5126 BFGS: 138 11:10:59 -729.412925 0.5037 BFGS: 139 11:10:59 -729.444373 0.4946 BFGS: 140 11:10:59 -729.475684 0.4852 BFGS: 141 11:11:00 -729.506792 0.4756 BFGS: 142 11:11:00 -729.537634 0.4659 BFGS: 143 11:11:00 -729.568149 0.4559 BFGS: 144 11:11:01 -729.598278 0.4458 BFGS: 145 11:11:01 -729.627966 0.4356 BFGS: 146 11:11:02 -729.657157 0.4252 BFGS: 147 11:11:02 -729.685803 0.4147 BFGS: 148 11:11:03 -729.713853 0.4147 BFGS: 149 11:11:03 -729.741262 0.4153 BFGS: 150 11:11:03 -729.767986 0.4159 BFGS: 151 11:11:04 -729.793984 0.4167 BFGS: 152 11:11:05 -729.819216 0.4176 BFGS: 153 11:11:05 -729.843646 0.4185 BFGS: 154 11:11:06 -729.867238 0.4196 BFGS: 155 11:11:06 -729.889960 0.4207 BFGS: 156 11:11:07 -729.911781 0.4218 BFGS: 157 11:11:07 -729.932670 0.4230 BFGS: 158 11:11:07 -729.952600 0.4242 BFGS: 159 11:11:07 -729.971545 0.4255 BFGS: 160 11:11:08 -729.989480 0.4268 BFGS: 161 11:11:08 -730.006381 0.4281 BFGS: 162 11:11:08 -730.022226 0.4294 BFGS: 163 11:11:09 -730.036995 0.4307 BFGS: 164 11:11:09 -730.050667 0.4320 BFGS: 165 11:11:10 -730.063224 0.4333 BFGS: 166 11:11:10 -730.074648 0.4345 BFGS: 167 11:11:10 -730.084922 0.4357 BFGS: 168 11:11:11 -730.094032 0.4368 BFGS: 169 11:11:11 -730.101964 0.4379 BFGS: 170 11:11:12 -730.108708 0.4388 BFGS: 171 11:11:12 -730.114254 0.4397 BFGS: 172 11:11:13 -730.118604 0.4403 BFGS: 173 11:11:13 -730.121770 0.4408 BFGS: 174 11:11:13 -730.123804 0.4409 BFGS: 175 11:11:14 -730.124778 0.4405 BFGS: 176 11:11:14 -730.125333 0.4402 BFGS: 177 11:11:14 -730.126230 0.4397 BFGS: 178 11:11:14 -730.127285 0.4391 BFGS: 179 11:11:15 -730.128476 0.4380 BFGS: 180 11:11:15 -730.129041 0.4368 BFGS: 181 11:11:15 -730.129249 0.4359 BFGS: 182 11:11:15 -730.129351 0.4347 BFGS: 183 11:11:16 -730.129418 0.4330 BFGS: 184 11:11:16 -730.129479 0.4307 BFGS: 185 11:11:16 -730.129562 0.4266 BFGS: 186 11:11:16 -730.129623 0.4232 BFGS: 187 11:11:16 -730.129655 0.4215 BFGS: 188 11:11:16 -730.129670 0.4212 BFGS: 189 11:11:16 -730.129678 0.4211 BFGS: 190 11:11:17 -730.129684 0.4210 BFGS: 191 11:11:17 -730.129688 0.4205 BFGS: 192 11:11:17 -730.129692 0.4200 BFGS: 193 11:11:17 -730.129694 0.4194 BFGS: 194 11:11:18 -730.129696 0.4191 BFGS: 195 11:11:18 -730.129697 0.4189 BFGS: 196 11:11:18 -730.129698 0.4190 BFGS: 197 11:11:18 -730.129698 0.4192 BFGS: 198 11:11:18 -730.129699 0.4194 BFGS: 199 11:11:18 -730.129699 0.4195 BFGS: 200 11:11:18 -730.129699 0.4196 BFGS: 201 11:11:18 -730.129699 0.4196 BFGS: 202 11:11:18 -730.129699 0.4196 BFGS: 203 11:11:19 -730.129699 0.4196 BFGS: 204 11:11:19 -730.129699 0.4196 BFGS: 205 11:11:19 -730.129699 0.4196 BFGS: 206 11:11:19 -730.129699 0.4196 BFGS: 207 11:11:19 -730.129699 0.4196 BFGS: 208 11:11:19 -730.129699 0.4196 BFGS: 209 11:11:19 -730.129699 0.4196 BFGS: 210 11:11:20 -730.129700 0.4196 BFGS: 211 11:11:20 -730.129700 0.4196 BFGS: 212 11:11:20 -730.129703 0.4196 BFGS: 213 11:11:20 -730.129709 0.4196 BFGS: 214 11:11:20 -730.129725 0.4196 BFGS: 215 11:11:20 -730.129767 0.4196 BFGS: 216 11:11:20 -730.129878 0.4197 BFGS: 217 11:11:21 -730.130165 0.4198 BFGS: 218 11:11:21 -730.130911 0.4197 BFGS: 219 11:11:21 -730.132843 0.4187 BFGS: 220 11:11:21 -730.137781 0.4145 BFGS: 221 11:11:21 -730.145853 0.4063 BFGS: 222 11:11:21 -730.156973 0.3943 BFGS: 223 11:11:21 -730.170944 0.3788 BFGS: 224 11:11:22 -730.187367 0.3602 BFGS: 225 11:11:22 -730.205798 0.3385 BFGS: 226 11:11:22 -730.225755 0.3140 BFGS: 227 11:11:22 -730.246707 0.2867 BFGS: 228 11:11:22 -730.268055 0.2567 BFGS: 229 11:11:22 -730.289138 0.2241 BFGS: 230 11:11:22 -730.309225 0.1888 BFGS: 231 11:11:22 -730.327525 0.1508 BFGS: 232 11:11:23 -730.343160 0.1098 BFGS: 233 11:11:23 -730.355098 0.0654 BFGS: 234 11:11:23 -730.361593 0.0203 BFGS: 235 11:11:23 -730.362656 0.0095 BFGS: 236 11:11:23 -730.362728 0.0064 BFGS: 237 11:11:23 -730.362793 0.0003 BFGS: 238 11:11:24 -730.362794 0.0002 BFGS: 239 11:11:24 -730.362794 0.0001 BFGS: 240 11:11:24 -730.362794 0.0000 BFGS: 241 11:11:24 -730.362794 0.0000 BFGS: 242 11:11:24 -730.362794 0.0000 BFGS: 243 11:11:24 -730.362794 0.0000 BFGS: 244 11:11:24 -730.362794 0.0000 BFGS: 245 11:11:25 -730.362794 0.0000 Minimization converged after 245 steps. Maximum force component: 4.44773540021002e-09 eV/Angstrom Maximum stress component: 1.4364369914254072e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', '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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 3.31600470e-01] [0.00000000e+00 1.28599438e-17 1.68399530e-01] [6.66666667e-01 3.33333333e-01 6.64933804e-01] [6.66666667e-01 3.33333333e-01 5.01732863e-01] [3.33333333e-01 6.66666667e-01 9.98267137e-01] [3.33333333e-01 6.66666667e-01 8.35066196e-01] [4.03791655e-17 0.00000000e+00 6.68399530e-01] [4.50862316e-17 0.00000000e+00 8.31600470e-01] [6.66666667e-01 3.33333333e-01 1.73286304e-03] [6.66666667e-01 3.33333333e-01 1.64933804e-01] [3.33333333e-01 6.66666667e-01 3.35066196e-01] [3.33333333e-01 6.66666667e-01 4.98267137e-01] [0.00000000e+00 0.00000000e+00 3.98441875e-01] [0.00000000e+00 1.92092984e-17 1.01558125e-01] [6.66666667e-01 3.33333333e-01 7.31775209e-01] [6.66666667e-01 3.33333333e-01 4.34891458e-01] [3.33333333e-01 6.66666667e-01 6.51085421e-02] [3.33333333e-01 6.66666667e-01 7.68224791e-01] [0.00000000e+00 3.31468891e-17 6.01558125e-01] [1.88520870e-16 0.00000000e+00 8.98441875e-01] [6.66666667e-01 3.33333333e-01 9.34891458e-01] [6.66666667e-01 3.33333333e-01 2.31775209e-01] [3.33333333e-01 6.66666667e-01 2.68224791e-01] [3.33333333e-01 6.66666667e-01 5.65108542e-01] [2.81952943e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 2.81952943e-01 2.50000000e-01] [7.18047057e-01 7.18047057e-01 2.50000000e-01] [9.48619609e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.15286276e-01 5.83333333e-01] [3.84713724e-01 5.13803907e-02 5.83333333e-01] [6.15286276e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.48619609e-01 9.16666667e-01] [5.13803907e-02 3.84713724e-01 9.16666667e-01] [7.18047057e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 7.18047057e-01 7.50000000e-01] [2.81952943e-01 2.81952943e-01 7.50000000e-01] [3.84713724e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.13803907e-02 8.33333333e-02] [9.48619609e-01 6.15286276e-01 8.33333333e-02] [5.13803907e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.84713724e-01 4.16666667e-01] [6.15286276e-01 9.48619609e-01 4.16666667e-01] [3.39273938e-01 3.65467406e-01 1.90900634e-01] [6.34532594e-01 9.73806531e-01 1.90900634e-01] [2.61934687e-02 6.60726062e-01 1.90900634e-01] [3.65467406e-01 3.39273938e-01 3.09099366e-01] [9.73806531e-01 6.34532594e-01 3.09099366e-01] [6.60726062e-01 2.61934687e-02 3.09099366e-01] [5.94060447e-03 6.98800740e-01 5.24233967e-01] [3.01199260e-01 3.07139865e-01 5.24233967e-01] [6.92860135e-01 9.94059396e-01 5.24233967e-01] [3.21340732e-02 6.72607271e-01 6.42432700e-01] [6.40473198e-01 9.67865927e-01 6.42432700e-01] [3.27392729e-01 3.59526802e-01 6.42432700e-01] [6.72607271e-01 3.21340732e-02 8.57567300e-01] [9.67865927e-01 6.40473198e-01 8.57567300e-01] [3.59526802e-01 3.27392729e-01 8.57567300e-01] [6.98800740e-01 5.94060447e-03 9.75766033e-01] [3.07139865e-01 3.01199260e-01 9.75766033e-01] [9.94059396e-01 6.92860135e-01 9.75766033e-01] [6.60726062e-01 6.34532594e-01 8.09099366e-01] [3.65467406e-01 2.61934687e-02 8.09099366e-01] [9.73806531e-01 3.39273938e-01 8.09099366e-01] [6.34532594e-01 6.60726062e-01 6.90900634e-01] [2.61934687e-02 3.65467406e-01 6.90900634e-01] [3.39273938e-01 9.73806531e-01 6.90900634e-01] [3.27392729e-01 9.67865927e-01 1.42432700e-01] [3.21340732e-02 3.59526802e-01 1.42432700e-01] [6.40473198e-01 6.72607271e-01 1.42432700e-01] [3.01199260e-01 9.94059396e-01 2.42339670e-02] [6.92860135e-01 6.98800740e-01 2.42339670e-02] [5.94060447e-03 3.07139865e-01 2.42339670e-02] [9.94059396e-01 3.01199260e-01 4.75766033e-01] [6.98800740e-01 6.92860135e-01 4.75766033e-01] [3.07139865e-01 5.94060447e-03 4.75766033e-01] [9.67865927e-01 3.27392729e-01 3.57567300e-01] [3.59526802e-01 3.21340732e-02 3.57567300e-01] [6.72607271e-01 6.40473198e-01 3.57567300e-01] [0.00000000e+00 2.67975345e-17 1.18570559e-32] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.43186074e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 6.43186074e-01 2.50000000e-01] [3.56813926e-01 3.56813926e-01 2.50000000e-01] [3.09852741e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.76519408e-01 5.83333333e-01] [2.34805923e-02 6.90147259e-01 5.83333333e-01] [9.76519408e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.09852741e-01 9.16666667e-01] [6.90147259e-01 2.34805923e-02 9.16666667e-01] [3.56813926e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 3.56813926e-01 7.50000000e-01] [6.43186074e-01 6.43186074e-01 7.50000000e-01] [2.34805923e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.90147259e-01 8.33333333e-02] [3.09852741e-01 9.76519408e-01 8.33333333e-02] [6.90147259e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 2.34805923e-02 4.16666667e-01] [9.76519408e-01 3.09852741e-01 4.16666667e-01]] cellpar = Cell([[6.128514214433489, -5.749025235919141e-18, -1.4408172011359545e-16], [-3.064257107216744, 5.307448997153434, -1.0682726834176024e-15], [-1.30927047878455e-15, -7.639646371655027e-15, 34.65088192286652]]) forces = [[-4.49656180e-26 -2.62376205e-25 1.19005075e-09] [ 4.49645436e-26 2.62378066e-25 -1.19005075e-09] [-4.49688410e-26 -2.62376205e-25 1.19005075e-09] [ 4.49629321e-26 2.62380857e-25 -1.19005075e-09] [-4.49650808e-26 -2.62377136e-25 1.19005075e-09] [ 4.49634693e-26 2.62379927e-25 -1.19005075e-09] [ 4.49623949e-26 2.62378066e-25 -1.19005075e-09] [-4.49709897e-26 -2.62374345e-25 1.19005075e-09] [ 4.49634693e-26 2.62376205e-25 -1.19005075e-09] [-4.49674981e-26 -2.62378997e-25 1.19005075e-09] [ 4.49570232e-26 2.62376205e-25 -1.19005075e-09] [-4.49669609e-26 -2.62376671e-25 1.19005075e-09] [ 7.86737196e-27 4.58989914e-26 -2.08216241e-10] [-7.87381802e-27 -4.59027130e-26 2.08216241e-10] [ 7.86790914e-27 4.59008522e-26 -2.08216241e-10] [-7.87381802e-27 -4.59045738e-26 2.08216241e-10] [ 7.87166934e-27 4.58989914e-26 -2.08216241e-10] [-7.87596671e-27 -4.59064347e-26 2.08216241e-10] [-7.87596671e-27 -4.58989914e-26 2.08216241e-10] [ 7.87704105e-27 4.59045738e-26 -2.08216241e-10] [-7.87704105e-27 -4.58971306e-26 2.08216241e-10] [ 7.87865257e-27 4.59017826e-26 -2.08216241e-10] [-7.88456146e-27 -4.58989914e-26 2.08216241e-10] [ 7.87596671e-27 4.59064347e-26 -2.08216241e-10] [ 4.44773540e-09 -4.17232337e-27 -1.04566514e-25] [-2.22386770e-09 3.85185185e-09 -7.75288454e-25] [-2.22386770e-09 -3.85185185e-09 8.79859666e-25] [ 4.44773540e-09 -4.18720991e-27 -1.04566514e-25] [-2.22386770e-09 3.85185185e-09 -7.75296806e-25] [-2.22386770e-09 -3.85185185e-09 8.79862039e-25] [ 4.44773540e-09 -4.17604500e-27 -1.04566324e-25] [-2.22386770e-09 3.85185185e-09 -7.75291491e-25] [-2.22386770e-09 -3.85185185e-09 8.79861042e-25] [-4.44773540e-09 4.17232337e-27 1.04567463e-25] [ 2.22386770e-09 -3.85185185e-09 7.75297566e-25] [ 2.22386770e-09 3.85185185e-09 -8.79859144e-25] [-4.44773540e-09 4.17232337e-27 1.04566514e-25] [ 2.22386770e-09 -3.85185185e-09 7.75291491e-25] [ 2.22386770e-09 3.85185185e-09 -8.79856487e-25] [-4.44773540e-09 4.17232337e-27 1.04571070e-25] [ 2.22386770e-09 -3.85185185e-09 7.75290352e-25] [ 2.22386770e-09 3.85185185e-09 -8.79859619e-25] [-7.21793651e-11 -1.23615805e-09 2.23133939e-09] [ 1.10663395e-09 5.55569859e-10 2.23133939e-09] [-1.03445459e-09 6.80588186e-10 2.23133939e-09] [-1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [-7.21793651e-11 1.23615805e-09 -2.23133939e-09] [ 1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [-7.21793651e-11 -1.23615805e-09 2.23133939e-09] [ 1.10663395e-09 5.55569859e-10 2.23133939e-09] [-1.03445459e-09 6.80588186e-10 2.23133939e-09] [-1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [-7.21793651e-11 1.23615805e-09 -2.23133939e-09] [ 1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [-7.21793651e-11 -1.23615805e-09 2.23133939e-09] [ 1.10663395e-09 5.55569859e-10 2.23133939e-09] [-1.03445459e-09 6.80588186e-10 2.23133939e-09] [-1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [-7.21793651e-11 1.23615805e-09 -2.23133939e-09] [ 1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [ 7.21793651e-11 1.23615805e-09 -2.23133939e-09] [-1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [ 1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [ 1.03445459e-09 6.80588186e-10 2.23133939e-09] [ 7.21793651e-11 -1.23615805e-09 2.23133939e-09] [-1.10663395e-09 5.55569859e-10 2.23133939e-09] [ 7.21793651e-11 1.23615805e-09 -2.23133939e-09] [-1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [ 1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [ 1.03445459e-09 6.80588186e-10 2.23133939e-09] [ 7.21793651e-11 -1.23615805e-09 2.23133939e-09] [-1.10663395e-09 5.55569859e-10 2.23133939e-09] [ 7.21793651e-11 1.23615805e-09 -2.23133939e-09] [-1.10663395e-09 -5.55569859e-10 -2.23133939e-09] [ 1.03445459e-09 -6.80588186e-10 -2.23133939e-09] [ 1.03445459e-09 6.80588186e-10 2.23133939e-09] [ 7.21793651e-11 -1.23615805e-09 2.23133939e-09] [-1.10663395e-09 5.55569859e-10 2.23133939e-09] [ 2.14868679e-30 3.32796495e-46 -1.51859589e-30] [ 4.29737357e-30 -3.17917645e-46 1.42368365e-30] [ 1.07434339e-30 1.86081734e-30 2.65754281e-30] [ 6.71464621e-30 -3.25643035e-30 5.12526114e-30] [ 4.29737357e-30 3.30780858e-46 -1.51859589e-30] [ 4.29737357e-30 -3.38843403e-46 1.51859589e-30] [-1.03234319e-09 9.68418587e-28 2.42491873e-26] [ 5.16171597e-10 -8.94035432e-10 1.79985345e-25] [ 5.16171597e-10 8.94035432e-10 -2.04177964e-25] [-1.03234319e-09 9.75861856e-28 2.42036294e-26] [ 5.16171597e-10 -8.94035432e-10 1.79966362e-25] [ 5.16171597e-10 8.94035432e-10 -2.04207956e-25] [-1.03234319e-09 9.68418587e-28 2.42522245e-26] [ 5.16171597e-10 -8.94035432e-10 1.79992178e-25] [ 5.16171597e-10 8.94035432e-10 -2.04174547e-25] [ 1.03234319e-09 -9.64696952e-28 -2.42795592e-26] [-5.16171597e-10 8.94035432e-10 -1.79961806e-25] [-5.16171597e-10 -8.94035432e-10 2.04186696e-25] [ 1.03234319e-09 -9.46088779e-28 -2.42582988e-26] [-5.16171597e-10 8.94035432e-10 -1.79949658e-25] [-5.16171597e-10 -8.94035432e-10 2.04256551e-25] [ 1.03234319e-09 -9.79583491e-28 -2.42810778e-26] [-5.16171597e-10 8.94035432e-10 -1.79964844e-25] [-5.16171597e-10 -8.94035432e-10 2.04188215e-25]] stress = [ 1.43643699e-10 1.43643699e-10 1.31220126e-10 1.12192973e-25 -8.21262433e-26 6.49462103e-26] energy per atom = -7.1604195451721875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0