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 13:23:41 -684.487999 5.4103 BFGS: 1 13:23:41 -692.115846 4.7394 BFGS: 2 13:23:41 -698.966954 4.3833 BFGS: 3 13:23:41 -703.798739 2.1949 BFGS: 4 13:23:41 -707.821168 1.7409 BFGS: 5 13:23:41 -710.664475 1.3197 BFGS: 6 13:23:41 -712.706199 1.3759 BFGS: 7 13:23:42 -714.097586 1.5485 BFGS: 8 13:23:42 -714.928206 1.6397 BFGS: 9 13:23:42 -715.415015 1.6535 BFGS: 10 13:23:43 -715.807874 1.6392 BFGS: 11 13:23:43 -716.109619 1.6107 BFGS: 12 13:23:43 -716.338259 1.5762 BFGS: 13 13:23:44 -716.536360 1.5446 BFGS: 14 13:23:44 -716.722055 1.5188 BFGS: 15 13:23:45 -716.902109 1.4984 BFGS: 16 13:23:45 -717.079989 1.4828 BFGS: 17 13:23:46 -717.257711 1.4716 BFGS: 18 13:23:46 -717.436562 1.4650 BFGS: 19 13:23:47 -717.617141 1.4625 BFGS: 20 13:23:48 -717.797342 1.4613 BFGS: 21 13:23:48 -717.977366 1.4611 BFGS: 22 13:23:49 -718.157283 1.4614 BFGS: 23 13:23:49 -718.336950 1.4618 BFGS: 24 13:23:50 -718.516158 1.4619 BFGS: 25 13:23:50 -718.694812 1.4614 BFGS: 26 13:23:51 -718.872850 1.4597 BFGS: 27 13:23:51 -719.050209 1.4567 BFGS: 28 13:23:51 -719.226784 1.4519 BFGS: 29 13:23:52 -719.402493 1.4452 BFGS: 30 13:23:52 -719.577294 1.4367 BFGS: 31 13:23:53 -719.751185 1.4264 BFGS: 32 13:23:53 -719.924205 1.4144 BFGS: 33 13:23:54 -720.096427 1.4011 BFGS: 34 13:23:54 -720.267942 1.3865 BFGS: 35 13:23:55 -720.438848 1.3780 BFGS: 36 13:23:55 -720.609239 1.4007 BFGS: 37 13:23:55 -720.779193 1.4200 BFGS: 38 13:23:56 -720.948776 1.4364 BFGS: 39 13:23:56 -721.118040 1.4504 BFGS: 40 13:23:56 -721.287017 1.4625 BFGS: 41 13:23:57 -721.455718 1.4730 BFGS: 42 13:23:57 -721.624134 1.4821 BFGS: 43 13:23:58 -721.792243 1.4902 BFGS: 44 13:23:58 -721.960006 1.4973 BFGS: 45 13:23:58 -722.127373 1.5035 BFGS: 46 13:23:58 -722.294284 1.5091 BFGS: 47 13:23:59 -722.460672 1.5139 BFGS: 48 13:23:59 -722.626462 1.5182 BFGS: 49 13:23:59 -722.791577 1.5219 BFGS: 50 13:24:00 -722.955932 1.5251 BFGS: 51 13:24:00 -723.119444 1.5278 BFGS: 52 13:24:00 -723.282023 1.5300 BFGS: 53 13:24:00 -723.443581 1.5317 BFGS: 54 13:24:01 -723.604032 1.5328 BFGS: 55 13:24:02 -723.763286 1.5335 BFGS: 56 13:24:02 -723.921255 1.5336 BFGS: 57 13:24:03 -724.077851 1.5332 BFGS: 58 13:24:03 -724.232988 1.5323 BFGS: 59 13:24:03 -724.386577 1.5309 BFGS: 60 13:24:03 -724.538533 1.5290 BFGS: 61 13:24:04 -724.688772 1.5265 BFGS: 62 13:24:04 -724.837209 1.5235 BFGS: 63 13:24:04 -724.983764 1.5200 BFGS: 64 13:24:05 -725.128356 1.5160 BFGS: 65 13:24:06 -725.270906 1.5114 BFGS: 66 13:24:06 -725.411339 1.5063 BFGS: 67 13:24:06 -725.549580 1.5007 BFGS: 68 13:24:07 -725.685558 1.4945 BFGS: 69 13:24:07 -725.819202 1.4878 BFGS: 70 13:24:07 -725.950446 1.4805 BFGS: 71 13:24:07 -726.079224 1.4727 BFGS: 72 13:24:07 -726.205474 1.4644 BFGS: 73 13:24:08 -726.329136 1.4554 BFGS: 74 13:24:08 -726.450152 1.4460 BFGS: 75 13:24:08 -726.568465 1.4359 BFGS: 76 13:24:08 -726.684025 1.4254 BFGS: 77 13:24:08 -726.796779 1.4142 BFGS: 78 13:24:08 -726.906680 1.4025 BFGS: 79 13:24:08 -727.013682 1.3902 BFGS: 80 13:24:09 -727.117740 1.3773 BFGS: 81 13:24:09 -727.218813 1.3638 BFGS: 82 13:24:09 -727.316863 1.3498 BFGS: 83 13:24:09 -727.411851 1.3352 BFGS: 84 13:24:09 -727.503743 1.3199 BFGS: 85 13:24:09 -727.592506 1.3041 BFGS: 86 13:24:09 -727.678110 1.2877 BFGS: 87 13:24:10 -727.760526 1.2707 BFGS: 88 13:24:10 -727.839728 1.2531 BFGS: 89 13:24:10 -727.915694 1.2349 BFGS: 90 13:24:10 -727.988401 1.2161 BFGS: 91 13:24:10 -728.057833 1.1967 BFGS: 92 13:24:10 -728.123973 1.1767 BFGS: 93 13:24:11 -728.186810 1.1561 BFGS: 94 13:24:11 -728.246336 1.1349 BFGS: 95 13:24:12 -728.302547 1.1131 BFGS: 96 13:24:12 -728.355442 1.0907 BFGS: 97 13:24:13 -728.405029 1.0678 BFGS: 98 13:24:13 -728.451320 1.0443 BFGS: 99 13:24:13 -728.494333 1.0202 BFGS: 100 13:24:14 -728.534099 0.9957 BFGS: 101 13:24:14 -728.570654 0.9706 BFGS: 102 13:24:14 -728.604051 0.9451 BFGS: 103 13:24:15 -728.634357 0.9191 BFGS: 104 13:24:16 -728.661657 0.8928 BFGS: 105 13:24:16 -728.686062 0.8661 BFGS: 106 13:24:17 -728.707710 0.8392 BFGS: 107 13:24:17 -728.726779 0.8122 BFGS: 108 13:24:17 -728.743494 0.7852 BFGS: 109 13:24:18 -728.758141 0.7584 BFGS: 110 13:24:18 -728.771082 0.7320 BFGS: 111 13:24:18 -728.782763 0.7061 BFGS: 112 13:24:19 -728.793711 0.6812 BFGS: 113 13:24:20 -728.804505 0.6574 BFGS: 114 13:24:20 -728.815711 0.6351 BFGS: 115 13:24:21 -728.827803 0.6143 BFGS: 116 13:24:21 -728.841122 0.5950 BFGS: 117 13:24:21 -728.855868 0.5896 BFGS: 118 13:24:22 -728.872129 0.5936 BFGS: 119 13:24:22 -728.889914 0.5962 BFGS: 120 13:24:22 -728.909183 0.5976 BFGS: 121 13:24:23 -728.929866 0.5980 BFGS: 122 13:24:23 -728.951880 0.5974 BFGS: 123 13:24:23 -728.975133 0.5959 BFGS: 124 13:24:23 -728.999533 0.5936 BFGS: 125 13:24:24 -729.024988 0.5905 BFGS: 126 13:24:24 -729.051406 0.5868 BFGS: 127 13:24:24 -729.078699 0.5824 BFGS: 128 13:24:25 -729.106780 0.5774 BFGS: 129 13:24:25 -729.135564 0.5719 BFGS: 130 13:24:25 -729.164967 0.5659 BFGS: 131 13:24:26 -729.194908 0.5594 BFGS: 132 13:24:26 -729.225306 0.5525 BFGS: 133 13:24:26 -729.256080 0.5452 BFGS: 134 13:24:27 -729.287154 0.5376 BFGS: 135 13:24:27 -729.318450 0.5296 BFGS: 136 13:24:27 -729.349892 0.5212 BFGS: 137 13:24:27 -729.381408 0.5126 BFGS: 138 13:24:28 -729.412925 0.5037 BFGS: 139 13:24:28 -729.444373 0.4946 BFGS: 140 13:24:29 -729.475684 0.4852 BFGS: 141 13:24:29 -729.506792 0.4756 BFGS: 142 13:24:29 -729.537634 0.4659 BFGS: 143 13:24:30 -729.568149 0.4559 BFGS: 144 13:24:30 -729.598278 0.4458 BFGS: 145 13:24:30 -729.627966 0.4356 BFGS: 146 13:24:30 -729.657157 0.4252 BFGS: 147 13:24:31 -729.685803 0.4147 BFGS: 148 13:24:31 -729.713853 0.4147 BFGS: 149 13:24:31 -729.741262 0.4153 BFGS: 150 13:24:31 -729.767986 0.4159 BFGS: 151 13:24:31 -729.793984 0.4167 BFGS: 152 13:24:31 -729.819216 0.4176 BFGS: 153 13:24:31 -729.843646 0.4185 BFGS: 154 13:24:31 -729.867238 0.4196 BFGS: 155 13:24:31 -729.889960 0.4207 BFGS: 156 13:24:32 -729.911781 0.4218 BFGS: 157 13:24:32 -729.932670 0.4230 BFGS: 158 13:24:32 -729.952600 0.4242 BFGS: 159 13:24:32 -729.971545 0.4255 BFGS: 160 13:24:32 -729.989480 0.4268 BFGS: 161 13:24:33 -730.006381 0.4281 BFGS: 162 13:24:33 -730.022226 0.4294 BFGS: 163 13:24:33 -730.036995 0.4307 BFGS: 164 13:24:33 -730.050667 0.4320 BFGS: 165 13:24:34 -730.063224 0.4333 BFGS: 166 13:24:34 -730.074648 0.4345 BFGS: 167 13:24:34 -730.084922 0.4357 BFGS: 168 13:24:34 -730.094032 0.4368 BFGS: 169 13:24:35 -730.101964 0.4379 BFGS: 170 13:24:35 -730.108708 0.4388 BFGS: 171 13:24:36 -730.114254 0.4397 BFGS: 172 13:24:36 -730.118604 0.4403 BFGS: 173 13:24:36 -730.121770 0.4408 BFGS: 174 13:24:36 -730.123804 0.4409 BFGS: 175 13:24:37 -730.124778 0.4405 BFGS: 176 13:24:37 -730.125333 0.4402 BFGS: 177 13:24:37 -730.126230 0.4397 BFGS: 178 13:24:37 -730.127285 0.4391 BFGS: 179 13:24:37 -730.128476 0.4380 BFGS: 180 13:24:38 -730.129041 0.4368 BFGS: 181 13:24:38 -730.129249 0.4359 BFGS: 182 13:24:38 -730.129351 0.4347 BFGS: 183 13:24:38 -730.129418 0.4330 BFGS: 184 13:24:38 -730.129479 0.4307 BFGS: 185 13:24:39 -730.129562 0.4266 BFGS: 186 13:24:39 -730.129623 0.4232 BFGS: 187 13:24:39 -730.129655 0.4215 BFGS: 188 13:24:39 -730.129670 0.4212 BFGS: 189 13:24:39 -730.129678 0.4211 BFGS: 190 13:24:39 -730.129684 0.4210 BFGS: 191 13:24:39 -730.129688 0.4205 BFGS: 192 13:24:40 -730.129692 0.4200 BFGS: 193 13:24:40 -730.129694 0.4194 BFGS: 194 13:24:40 -730.129696 0.4191 BFGS: 195 13:24:40 -730.129697 0.4189 BFGS: 196 13:24:40 -730.129698 0.4190 BFGS: 197 13:24:40 -730.129698 0.4192 BFGS: 198 13:24:40 -730.129699 0.4194 BFGS: 199 13:24:41 -730.129699 0.4195 BFGS: 200 13:24:41 -730.129699 0.4196 BFGS: 201 13:24:41 -730.129699 0.4196 BFGS: 202 13:24:41 -730.129699 0.4196 BFGS: 203 13:24:41 -730.129699 0.4196 BFGS: 204 13:24:41 -730.129699 0.4196 BFGS: 205 13:24:42 -730.129699 0.4196 BFGS: 206 13:24:42 -730.129699 0.4196 BFGS: 207 13:24:42 -730.129699 0.4196 BFGS: 208 13:24:42 -730.129699 0.4196 BFGS: 209 13:24:43 -730.129699 0.4196 BFGS: 210 13:24:43 -730.129700 0.4196 BFGS: 211 13:24:43 -730.129700 0.4196 BFGS: 212 13:24:43 -730.129703 0.4196 BFGS: 213 13:24:44 -730.129709 0.4196 BFGS: 214 13:24:44 -730.129725 0.4196 BFGS: 215 13:24:44 -730.129767 0.4196 BFGS: 216 13:24:45 -730.129878 0.4197 BFGS: 217 13:24:45 -730.130165 0.4198 BFGS: 218 13:24:45 -730.130911 0.4197 BFGS: 219 13:24:46 -730.132843 0.4187 BFGS: 220 13:24:46 -730.137781 0.4145 BFGS: 221 13:24:46 -730.145853 0.4063 BFGS: 222 13:24:47 -730.156973 0.3943 BFGS: 223 13:24:47 -730.170944 0.3788 BFGS: 224 13:24:48 -730.187367 0.3602 BFGS: 225 13:24:48 -730.205797 0.3385 BFGS: 226 13:24:48 -730.225755 0.3140 BFGS: 227 13:24:49 -730.246706 0.2867 BFGS: 228 13:24:49 -730.268055 0.2567 BFGS: 229 13:24:49 -730.289137 0.2241 BFGS: 230 13:24:50 -730.309225 0.1888 BFGS: 231 13:24:50 -730.327525 0.1508 BFGS: 232 13:24:51 -730.343159 0.1098 BFGS: 233 13:24:51 -730.355098 0.0654 BFGS: 234 13:24:51 -730.361592 0.0203 BFGS: 235 13:24:52 -730.362656 0.0095 BFGS: 236 13:24:52 -730.362728 0.0064 BFGS: 237 13:24:52 -730.362793 0.0003 BFGS: 238 13:24:53 -730.362794 0.0002 BFGS: 239 13:24:53 -730.362794 0.0001 BFGS: 240 13:24:54 -730.362794 0.0000 BFGS: 241 13:24:54 -730.362794 0.0000 BFGS: 242 13:24:54 -730.362794 0.0000 BFGS: 243 13:24:55 -730.362794 0.0000 BFGS: 244 13:24:55 -730.362794 0.0000 BFGS: 245 13:24:55 -730.362794 0.0000 Minimization converged after 245 steps. Maximum force component: 4.44745071562787e-09 eV/Angstrom Maximum stress component: 1.4363469585530742e-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 7.69869539e-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([[6.128514214433472, 5.713051308372206e-18, -1.4408172008321874e-16], [-3.0642571072167355, 5.307448997153426, -1.0682726834338484e-15], [-1.309270478429998e-15, -7.639646371933276e-15, 34.65088192286649]]) forces = [[-4.49657129e-26 -2.62397427e-25 1.19013857e-09] [ 4.49732333e-26 2.62395566e-25 -1.19013857e-09] [-4.49627585e-26 -2.62395566e-25 1.19013857e-09] [ 4.49743077e-26 2.62395566e-25 -1.19013857e-09] [-4.49641014e-26 -2.62394636e-25 1.19013857e-09] [ 4.49732333e-26 2.62395566e-25 -1.19013857e-09] [ 4.49638328e-26 2.62399753e-25 -1.19013857e-09] [-4.49689360e-26 -2.62395566e-25 1.19013857e-09] [ 4.49665187e-26 2.62397892e-25 -1.19013857e-09] [-4.49686674e-26 -2.62395566e-25 1.19013857e-09] [ 4.49624899e-26 2.62399288e-25 -1.19013857e-09] [-4.49700103e-26 -2.62395566e-25 1.19013857e-09] [ 7.87329058e-27 4.59446917e-26 -2.08372881e-10] [-7.86899321e-27 -4.59409700e-26 2.08372881e-10] [ 7.86684452e-27 4.59521349e-26 -2.08372881e-10] [-7.85824977e-27 -4.59428308e-26 2.08372881e-10] [ 7.86899321e-27 4.59484133e-26 -2.08372881e-10] [-7.86469583e-27 -4.59409700e-26 2.08372881e-10] [-7.86039846e-27 -4.59484133e-26 2.08372881e-10] [ 7.86254714e-27 4.59446917e-26 -2.08372881e-10] [-7.86684452e-27 -4.59484133e-26 2.08372881e-10] [ 7.85905553e-27 4.59470177e-26 -2.08372881e-10] [-7.86039846e-27 -4.59484133e-26 2.08372881e-10] [ 7.86039846e-27 4.59484133e-26 -2.08372881e-10] [ 4.44745072e-09 4.15711501e-27 -1.04559821e-25] [-2.22372536e-09 3.85160530e-09 -7.75245949e-25] [-2.22372536e-09 -3.85160530e-09 8.79803207e-25] [ 4.44745072e-09 4.12362029e-27 -1.04558302e-25] [-2.22372536e-09 3.85160530e-09 -7.75241108e-25] [-2.22372536e-09 -3.85160530e-09 8.79804536e-25] [ 4.44745072e-09 4.16083664e-27 -1.04559251e-25] [-2.22372536e-09 3.85160530e-09 -7.75246423e-25] [-2.22372536e-09 -3.85160530e-09 8.79802827e-25] [-4.44745072e-09 -4.13106356e-27 1.04564756e-25] [ 2.22372536e-09 -3.85160530e-09 7.75243386e-25] [ 2.22372536e-09 3.85160530e-09 -8.79803776e-25] [-4.44745072e-09 -4.15711501e-27 1.04562858e-25] [ 2.22372536e-09 -3.85160530e-09 7.75243386e-25] [ 2.22372536e-09 3.85160530e-09 -8.79803207e-25] [-4.44745072e-09 -4.13106356e-27 1.04562858e-25] [ 2.22372536e-09 -3.85160530e-09 7.75242259e-25] [ 2.22372536e-09 3.85160530e-09 -8.79803207e-25] [-7.22041747e-11 -1.23614383e-09 2.23138407e-09] [ 1.10663405e-09 5.55541267e-10 2.23138407e-09] [-1.03442987e-09 6.80602566e-10 2.23138407e-09] [-1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [-7.22041747e-11 1.23614383e-09 -2.23138407e-09] [ 1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [-7.22041747e-11 -1.23614383e-09 2.23138407e-09] [ 1.10663405e-09 5.55541267e-10 2.23138407e-09] [-1.03442987e-09 6.80602566e-10 2.23138407e-09] [-1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [-7.22041747e-11 1.23614383e-09 -2.23138407e-09] [ 1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [-7.22041747e-11 -1.23614383e-09 2.23138407e-09] [ 1.10663405e-09 5.55541267e-10 2.23138407e-09] [-1.03442987e-09 6.80602566e-10 2.23138407e-09] [-1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [-7.22041747e-11 1.23614383e-09 -2.23138407e-09] [ 1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [ 7.22041747e-11 1.23614383e-09 -2.23138407e-09] [-1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [ 1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [ 1.03442987e-09 6.80602566e-10 2.23138407e-09] [ 7.22041747e-11 -1.23614383e-09 2.23138407e-09] [-1.10663405e-09 5.55541267e-10 2.23138407e-09] [ 7.22041747e-11 1.23614383e-09 -2.23138407e-09] [-1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [ 1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [ 1.03442987e-09 6.80602566e-10 2.23138407e-09] [ 7.22041747e-11 -1.23614383e-09 2.23138407e-09] [-1.10663405e-09 5.55541267e-10 2.23138407e-09] [ 7.22041747e-11 1.23614383e-09 -2.23138407e-09] [-1.10663405e-09 -5.55541267e-10 -2.23138407e-09] [ 1.03442987e-09 -6.80602566e-10 -2.23138407e-09] [ 1.03442987e-09 6.80602566e-10 2.23138407e-09] [ 7.22041747e-11 -1.23614383e-09 2.23138407e-09] [-1.10663405e-09 5.55541267e-10 2.23138407e-09] [-2.86897860e-46 -1.67406065e-45 7.59297947e-30] [ 1.07434339e-30 -9.31644000e-47 4.27105095e-31] [ 2.58208074e-46 1.50665459e-45 -6.83368152e-30] [-8.05757545e-31 -4.65204336e-31 4.93543665e-30] [-2.29518288e-46 -1.33924852e-45 6.07438357e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03213289e-09 -9.77049300e-28 2.42681609e-26] [ 5.16066445e-10 -8.93853303e-10 1.79935019e-25] [ 5.16066445e-10 8.93853303e-10 -2.04167113e-25] [-1.03213289e-09 -9.77049300e-28 2.42837265e-26] [ 5.16066445e-10 -8.93853303e-10 1.79906925e-25] [ 5.16066445e-10 8.93853303e-10 -2.04169391e-25] [-1.03213289e-09 -9.77049300e-28 2.42655033e-26] [ 5.16066445e-10 -8.93853303e-10 1.79935778e-25] [ 5.16066445e-10 8.93853303e-10 -2.04163316e-25] [ 1.03213289e-09 9.77049300e-28 -2.42624661e-26] [-5.16066445e-10 8.93853303e-10 -1.79922111e-25] [-5.16066445e-10 -8.93853303e-10 2.04189892e-25] [ 1.03213289e-09 9.47276222e-28 -2.42412058e-26] [-5.16066445e-10 8.93853303e-10 -1.79903887e-25] [-5.16066445e-10 -8.93853303e-10 2.04196726e-25] [ 1.03213289e-09 9.80770934e-28 -2.42609476e-26] [-5.16066445e-10 8.93853303e-10 -1.79914518e-25] [-5.16066445e-10 -8.93853303e-10 2.04190651e-25]] stress = [ 1.43634696e-10 1.43634696e-10 1.31217352e-10 1.12189290e-25 -8.21247129e-26 -9.51161958e-27] energy per atom = -7.160419545172189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0