element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_tP72_77_8d_ab2c2d_6d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1746', '1.2191789', '0.25055518', '0.25626815', '0.25562792', '0.75533369', '0.08318577', '0.93980435', '0.31248025', '0.93535269', '0.58326232', '0.1974181', '0.91870617', '0.43759685', '0.31738134', '0.41781765', '0.5660424', '0.197683', '0.43785226', '0.41821134', '0.31732351', '0.43266819', '0.077440854', '0.31646378', '0.57782876', '0.071126728', '0.19714148', '0.062583964', '0.084566867', '0.1927825', '0.25377535', '0.26447022', '0.5099784', '0.23812218', '0.23918482', '0.0090769645', '0.11981398', '0.24868708', '0.4513179', '0.38906954', '0.25495354', '0.44677831', '0.25761155', '0.29017076', '0.63687949', '0.10901774', '0.23463877', '0.93938213', '0.37759611', '0.22739891', '0.95645737', '0.22562512', '0.25602097', '0.13656304'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08318577 0.93980435 0.31248025] [0.93535269 0.58326232 0.1974181 ] [0.91870617 0.43759685 0.31738134] [0.41781765 0.5660424 0.197683 ] [0.43785226 0.41821134 0.31732351] [0.43266819 0.07744085 0.31646378] [0.57782876 0.07112673 0.19714148] [0.06258396 0.08456687 0.1927825 ] [0. 0. 0.25055518] [0.5 0.5 0.25626815] [0. 0.5 0.25562792] [0. 0.5 0.75533369] [0.25377535 0.26447022 0.5099784 ] [0.23812218 0.23918482 0.00907696] [0.11981398 0.24868708 0.4513179 ] [0.38906954 0.25495354 0.44677831] [0.25761155 0.29017076 0.63687949] [0.10901774 0.23463877 0.93938213] [0.37759611 0.22739891 0.95645737] [0.22562512 0.25602097 0.13656304]] spacegroup = 77 cell = [[8.1746, 0, 0], [0, 8.1746, 0], [0, 0, 9.9663]] ========================================= Step Time Energy fmax BFGS: 0 13:54:40 -185.548519 9.9345 BFGS: 1 13:54:41 -198.903071 4.8661 BFGS: 2 13:54:41 -207.159046 3.0903 BFGS: 3 13:54:42 -208.882904 5.5295 BFGS: 4 13:54:42 -209.523830 2.3876 BFGS: 5 13:54:43 -209.819438 1.0971 BFGS: 6 13:54:44 -209.931778 1.4117 BFGS: 7 13:54:45 -210.034994 0.6271 BFGS: 8 13:54:45 -210.097651 0.7697 BFGS: 9 13:54:46 -210.456313 1.6606 BFGS: 10 13:54:46 -210.775140 2.3903 BFGS: 11 13:54:47 -211.041370 2.8708 BFGS: 12 13:54:48 -211.319307 3.0910 BFGS: 13 13:54:48 -211.617737 3.1142 BFGS: 14 13:54:49 -211.948178 2.8696 BFGS: 15 13:54:50 -212.290566 2.2188 BFGS: 16 13:54:50 -212.551698 0.7874 BFGS: 17 13:54:51 -212.572891 1.1976 BFGS: 18 13:54:51 -212.608838 0.3361 BFGS: 19 13:54:52 -212.622914 0.2081 BFGS: 20 13:54:52 -212.649561 0.5918 BFGS: 21 13:54:53 -212.711749 1.1056 BFGS: 22 13:54:54 -212.784171 1.5114 BFGS: 23 13:54:54 -212.844165 0.8523 BFGS: 24 13:54:55 -212.905107 0.2364 BFGS: 25 13:54:56 -212.926086 0.2757 BFGS: 26 13:54:56 -212.950560 0.2721 BFGS: 27 13:54:57 -212.981566 0.3576 BFGS: 28 13:54:58 -213.010670 0.3440 BFGS: 29 13:54:58 -213.046646 0.3279 BFGS: 30 13:54:59 -213.081699 0.4968 BFGS: 31 13:55:00 -213.112668 0.2397 BFGS: 32 13:55:01 -213.129772 0.2047 BFGS: 33 13:55:02 -213.139646 0.2096 BFGS: 34 13:55:03 -213.146035 0.1451 BFGS: 35 13:55:03 -213.152226 0.1573 BFGS: 36 13:55:04 -213.160972 0.1718 BFGS: 37 13:55:05 -213.179551 0.2337 BFGS: 38 13:55:06 -213.193073 0.2767 BFGS: 39 13:55:08 -213.207799 0.2734 BFGS: 40 13:55:08 -213.223838 0.2446 BFGS: 41 13:55:09 -213.239830 0.1783 BFGS: 42 13:55:10 -213.257070 0.1683 BFGS: 43 13:55:11 -213.269812 0.2079 BFGS: 44 13:55:11 -213.276493 0.1030 BFGS: 45 13:55:12 -213.279890 0.0814 BFGS: 46 13:55:12 -213.283083 0.1082 BFGS: 47 13:55:13 -213.288279 0.1701 BFGS: 48 13:55:14 -213.296670 0.2103 BFGS: 49 13:55:14 -213.308819 0.2320 BFGS: 50 13:55:15 -213.322134 0.2342 BFGS: 51 13:55:16 -213.336430 0.2078 BFGS: 52 13:55:17 -213.350498 0.1744 BFGS: 53 13:55:18 -213.362161 0.1426 BFGS: 54 13:55:18 -213.368472 0.1215 BFGS: 55 13:55:19 -213.370868 0.1012 BFGS: 56 13:55:19 -213.373679 0.1029 BFGS: 57 13:55:20 -213.376874 0.1254 BFGS: 58 13:55:21 -213.384779 0.1759 BFGS: 59 13:55:21 -213.396810 0.2437 BFGS: 60 13:55:22 -213.407329 0.2825 BFGS: 61 13:55:22 -213.417618 0.2997 BFGS: 62 13:55:23 -213.427949 0.2963 BFGS: 63 13:55:23 -213.437836 0.2816 BFGS: 64 13:55:24 -213.446147 0.2528 BFGS: 65 13:55:24 -213.453272 0.2175 BFGS: 66 13:55:25 -213.460068 0.1734 BFGS: 67 13:55:25 -213.465479 0.1279 BFGS: 68 13:55:25 -213.469506 0.0764 BFGS: 69 13:55:26 -213.472187 0.0568 BFGS: 70 13:55:26 -213.474113 0.0593 BFGS: 71 13:55:27 -213.475622 0.0659 BFGS: 72 13:55:27 -213.478244 0.1432 BFGS: 73 13:55:27 -213.481405 0.1308 BFGS: 74 13:55:28 -213.486469 0.1372 BFGS: 75 13:55:28 -213.493193 0.1347 BFGS: 76 13:55:29 -213.500470 0.1283 BFGS: 77 13:55:29 -213.508424 0.1208 BFGS: 78 13:55:30 -213.514791 0.1010 BFGS: 79 13:55:30 -213.520110 0.0616 BFGS: 80 13:55:30 -213.521534 0.0656 BFGS: 81 13:55:31 -213.523050 0.0404 BFGS: 82 13:55:31 -213.523806 0.0376 BFGS: 83 13:55:31 -213.524460 0.0405 BFGS: 84 13:55:31 -213.526500 0.0602 BFGS: 85 13:55:32 -213.530227 0.1040 BFGS: 86 13:55:32 -213.534221 0.1240 BFGS: 87 13:55:33 -213.537932 0.1265 BFGS: 88 13:55:34 -213.541426 0.1184 BFGS: 89 13:55:34 -213.544581 0.1031 BFGS: 90 13:55:35 -213.547242 0.0827 BFGS: 91 13:55:35 -213.549283 0.0588 BFGS: 92 13:55:36 -213.550626 0.0329 BFGS: 93 13:55:36 -213.551277 0.0297 BFGS: 94 13:55:37 -213.551497 0.0288 BFGS: 95 13:55:37 -213.552028 0.0352 BFGS: 96 13:55:38 -213.553224 0.0566 BFGS: 97 13:55:38 -213.554940 0.0774 BFGS: 98 13:55:39 -213.557218 0.0920 BFGS: 99 13:55:39 -213.559969 0.0993 BFGS: 100 13:55:40 -213.563028 0.0983 BFGS: 101 13:55:41 -213.566077 0.0867 BFGS: 102 13:55:41 -213.568621 0.0610 BFGS: 103 13:55:42 -213.569739 0.0313 BFGS: 104 13:55:42 -213.569989 0.0324 BFGS: 105 13:55:43 -213.570635 0.0368 BFGS: 106 13:55:43 -213.571209 0.0429 BFGS: 107 13:55:43 -213.572758 0.0649 BFGS: 108 13:55:44 -213.575369 0.0749 BFGS: 109 13:55:44 -213.577481 0.0725 BFGS: 110 13:55:45 -213.579075 0.0610 BFGS: 111 13:55:45 -213.580285 0.0472 BFGS: 112 13:55:46 -213.581129 0.0353 BFGS: 113 13:55:46 -213.581613 0.0307 BFGS: 114 13:55:47 -213.581782 0.0304 BFGS: 115 13:55:47 -213.581856 0.0296 BFGS: 116 13:55:47 -213.582223 0.0337 BFGS: 117 13:55:48 -213.582937 0.0428 BFGS: 118 13:55:49 -213.584247 0.0537 BFGS: 119 13:55:49 -213.586305 0.0672 BFGS: 120 13:55:50 -213.588610 0.0575 BFGS: 121 13:55:50 -213.589812 0.0414 BFGS: 122 13:55:51 -213.590505 0.0333 BFGS: 123 13:55:51 -213.590635 0.0312 BFGS: 124 13:55:52 -213.590795 0.0351 BFGS: 125 13:55:52 -213.591068 0.0384 BFGS: 126 13:55:53 -213.591724 0.0551 BFGS: 127 13:55:53 -213.592621 0.0691 BFGS: 128 13:55:54 -213.593863 0.0756 BFGS: 129 13:55:55 -213.595504 0.0740 BFGS: 130 13:55:55 -213.597196 0.0601 BFGS: 131 13:55:55 -213.598214 0.0331 BFGS: 132 13:55:56 -213.598549 0.0271 BFGS: 133 13:55:56 -213.598845 0.0235 BFGS: 134 13:55:57 -213.599029 0.0213 BFGS: 135 13:55:57 -213.599471 0.0297 BFGS: 136 13:55:58 -213.600210 0.0438 BFGS: 137 13:55:58 -213.601537 0.0534 BFGS: 138 13:55:59 -213.602775 0.0552 BFGS: 139 13:55:59 -213.603616 0.0404 BFGS: 140 13:55:59 -213.604043 0.0249 BFGS: 141 13:55:59 -213.604101 0.0232 BFGS: 142 13:56:00 -213.604121 0.0235 BFGS: 143 13:56:00 -213.604206 0.0247 BFGS: 144 13:56:00 -213.604352 0.0251 BFGS: 145 13:56:01 -213.604800 0.0261 BFGS: 146 13:56:01 -213.605558 0.0330 BFGS: 147 13:56:01 -213.606406 0.0277 BFGS: 148 13:56:02 -213.606951 0.0139 BFGS: 149 13:56:02 -213.607106 0.0073 BFGS: 150 13:56:02 -213.607123 0.0073 BFGS: 151 13:56:02 -213.607135 0.0075 BFGS: 152 13:56:02 -213.607154 0.0076 BFGS: 153 13:56:03 -213.607199 0.0080 BFGS: 154 13:56:03 -213.607287 0.0116 BFGS: 155 13:56:03 -213.607434 0.0151 BFGS: 156 13:56:03 -213.607589 0.0140 BFGS: 157 13:56:03 -213.607676 0.0087 BFGS: 158 13:56:03 -213.607693 0.0073 BFGS: 159 13:56:03 -213.607696 0.0068 BFGS: 160 13:56:04 -213.607699 0.0067 BFGS: 161 13:56:04 -213.607715 0.0071 BFGS: 162 13:56:04 -213.607759 0.0091 BFGS: 163 13:56:05 -213.607860 0.0112 BFGS: 164 13:56:05 -213.608021 0.0108 BFGS: 165 13:56:06 -213.608171 0.0073 BFGS: 166 13:56:06 -213.608236 0.0063 BFGS: 167 13:56:07 -213.608246 0.0064 BFGS: 168 13:56:07 -213.608249 0.0067 BFGS: 169 13:56:08 -213.608258 0.0074 BFGS: 170 13:56:08 -213.608285 0.0083 BFGS: 171 13:56:09 -213.608361 0.0115 BFGS: 172 13:56:09 -213.608526 0.0159 BFGS: 173 13:56:10 -213.608781 0.0165 BFGS: 174 13:56:10 -213.608988 0.0107 BFGS: 175 13:56:11 -213.609053 0.0072 BFGS: 176 13:56:11 -213.609056 0.0067 BFGS: 177 13:56:12 -213.609056 0.0067 BFGS: 178 13:56:13 -213.609059 0.0069 BFGS: 179 13:56:13 -213.609073 0.0073 BFGS: 180 13:56:14 -213.609114 0.0082 BFGS: 181 13:56:14 -213.609192 0.0090 BFGS: 182 13:56:15 -213.609283 0.0068 BFGS: 183 13:56:15 -213.609330 0.0055 BFGS: 184 13:56:15 -213.609337 0.0052 BFGS: 185 13:56:15 -213.609335 0.0053 BFGS: 186 13:56:15 -213.609332 0.0053 BFGS: 187 13:56:16 -213.609330 0.0055 BFGS: 188 13:56:16 -213.609329 0.0056 BFGS: 189 13:56:16 -213.609334 0.0057 BFGS: 190 13:56:16 -213.609356 0.0058 BFGS: 191 13:56:17 -213.609406 0.0057 BFGS: 192 13:56:17 -213.609465 0.0054 BFGS: 193 13:56:17 -213.609496 0.0052 BFGS: 194 13:56:18 -213.609502 0.0052 BFGS: 195 13:56:19 -213.609502 0.0052 BFGS: 196 13:56:19 -213.609503 0.0053 BFGS: 197 13:56:20 -213.609506 0.0055 BFGS: 198 13:56:20 -213.609513 0.0058 BFGS: 199 13:56:20 -213.609531 0.0061 BFGS: 200 13:56:21 -213.609561 0.0062 BFGS: 201 13:56:22 -213.609590 0.0058 BFGS: 202 13:56:22 -213.609600 0.0052 BFGS: 203 13:56:22 -213.609600 0.0051 BFGS: 204 13:56:23 -213.609599 0.0050 BFGS: 205 13:56:24 -213.609598 0.0050 BFGS: 206 13:56:24 -213.609597 0.0050 BFGS: 207 13:56:25 -213.609596 0.0049 BFGS: 208 13:56:25 -213.609594 0.0049 BFGS: 209 13:56:26 -213.609592 0.0052 BFGS: 210 13:56:26 -213.609592 0.0054 BFGS: 211 13:56:27 -213.609596 0.0051 BFGS: 212 13:56:27 -213.609600 0.0048 BFGS: 213 13:56:28 -213.609603 0.0048 BFGS: 214 13:56:28 -213.609603 0.0049 BFGS: 215 13:56:28 -213.609603 0.0049 BFGS: 216 13:56:29 -213.609603 0.0049 BFGS: 217 13:56:29 -213.609604 0.0049 BFGS: 218 13:56:29 -213.609604 0.0050 BFGS: 219 13:56:30 -213.609604 0.0050 BFGS: 220 13:56:30 -213.609603 0.0051 BFGS: 221 13:56:31 -213.609602 0.0050 BFGS: 222 13:56:31 -213.609602 0.0049 BFGS: 223 13:56:31 -213.609602 0.0049 BFGS: 224 13:56:32 -213.609602 0.0049 BFGS: 225 13:56:32 -213.609602 0.0049 BFGS: 226 13:56:33 -213.609602 0.0049 BFGS: 227 13:56:33 -213.609602 0.0049 BFGS: 228 13:56:33 -213.609602 0.0049 BFGS: 229 13:56:34 -213.609602 0.0049 BFGS: 230 13:56:34 -213.609602 0.0049 BFGS: 231 13:56:35 -213.609603 0.0049 BFGS: 232 13:56:35 -213.609603 0.0048 BFGS: 233 13:56:35 -213.609605 0.0048 BFGS: 234 13:56:36 -213.609607 0.0048 BFGS: 235 13:56:37 -213.609611 0.0049 BFGS: 236 13:56:37 -213.609620 0.0052 BFGS: 237 13:56:37 -213.609639 0.0057 BFGS: 238 13:56:38 -213.609681 0.0065 BFGS: 239 13:56:38 -213.609771 0.0090 BFGS: 240 13:56:39 -213.609948 0.0124 BFGS: 241 13:56:39 -213.610211 0.0137 BFGS: 242 13:56:39 -213.610425 0.0092 BFGS: 243 13:56:40 -213.610468 0.0027 BFGS: 244 13:56:40 -213.610447 0.0002 BFGS: 245 13:56:41 -213.610440 0.0001 BFGS: 246 13:56:42 -213.610439 0.0000 BFGS: 247 13:56:42 -213.610439 0.0000 BFGS: 248 13:56:42 -213.610439 0.0000 BFGS: 249 13:56:43 -213.610439 0.0000 BFGS: 250 13:56:43 -213.610439 0.0000 BFGS: 251 13:56:43 -213.610439 0.0000 BFGS: 252 13:56:44 -213.610439 0.0000 Minimization converged after 252 steps. Maximum force component: 2.9119560458874676e-09 eV/Angstrom Maximum stress component: 1.4321306809423764e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.22836037e-02 9.47740863e-01 3.05402498e-01] [9.27716396e-01 5.22591371e-02 3.05402498e-01] [5.22591371e-02 7.22836037e-02 8.05402498e-01] [9.47740863e-01 9.27716396e-01 8.05402498e-01] [9.48723250e-01 5.73014705e-01 1.56712649e-01] [5.12767497e-02 4.26985295e-01 1.56712649e-01] [4.26985295e-01 9.48723250e-01 6.56712649e-01] [5.73014705e-01 5.12767497e-02 6.56712649e-01] [9.27042339e-01 4.48714223e-01 2.68781922e-01] [7.29576605e-02 5.51285777e-01 2.68781922e-01] [5.51285777e-01 9.27042339e-01 7.68781922e-01] [4.48714223e-01 7.29576605e-02 7.68781922e-01] [4.31466316e-01 5.57063117e-01 1.72915813e-01] [5.68533684e-01 4.42936883e-01 1.72915813e-01] [4.42936883e-01 4.31466316e-01 6.72915813e-01] [5.57063117e-01 5.68533684e-01 6.72915813e-01] [4.42930493e-01 4.31453683e-01 2.85013779e-01] [5.57069507e-01 5.68546317e-01 2.85013779e-01] [5.68546317e-01 4.42930493e-01 7.85013779e-01] [4.31453683e-01 5.57069507e-01 7.85013779e-01] [4.40378404e-01 6.64077024e-02 2.93257548e-01] [5.59621596e-01 9.33592298e-01 2.93257548e-01] [9.33592298e-01 4.40378404e-01 7.93257548e-01] [6.64077024e-02 5.59621596e-01 7.93257548e-01] [5.66361435e-01 5.96247654e-02 1.81091030e-01] [4.33638565e-01 9.40375235e-01 1.81091030e-01] [9.40375235e-01 5.66361435e-01 6.81091030e-01] [5.96247654e-02 4.33638565e-01 6.81091030e-01] [5.22668776e-02 7.22860706e-02 1.93252592e-01] [9.47733122e-01 9.27713929e-01 1.93252592e-01] [9.27713929e-01 5.22668776e-02 6.93252592e-01] [7.22860706e-02 9.47733122e-01 6.93252592e-01] [0.00000000e+00 4.03657489e-34 2.49326065e-01] [0.00000000e+00 0.00000000e+00 7.49326065e-01] [5.00000000e-01 5.00000000e-01 2.28945359e-01] [5.00000000e-01 5.00000000e-01 7.28945359e-01] [0.00000000e+00 5.00000000e-01 2.12613392e-01] [5.00000000e-01 0.00000000e+00 7.12613392e-01] [0.00000000e+00 5.00000000e-01 7.37298521e-01] [5.00000000e-01 0.00000000e+00 2.37298521e-01] [2.63742531e-01 3.12958302e-01 5.48406624e-01] [7.36257469e-01 6.87041698e-01 5.48406624e-01] [6.87041698e-01 2.63742531e-01 4.84066237e-02] [3.12958302e-01 7.36257469e-01 4.84066237e-02] [2.20470582e-01 2.03644125e-01 4.64548692e-02] [7.79529418e-01 7.96355875e-01 4.64548692e-02] [7.96355875e-01 2.20470582e-01 5.46454869e-01] [2.03644125e-01 7.79529418e-01 5.46454869e-01] [1.13656614e-01 3.07548963e-01 4.62799037e-01] [8.86343386e-01 6.92451037e-01 4.62799037e-01] [6.92451037e-01 1.13656614e-01 9.62799037e-01] [3.07548963e-01 8.86343386e-01 9.62799037e-01] [3.90172138e-01 2.70808918e-01 4.74628198e-01] [6.09827862e-01 7.29191082e-01 4.74628198e-01] [7.29191082e-01 3.90172138e-01 9.74628198e-01] [2.70808918e-01 6.09827862e-01 9.74628198e-01] [2.47048896e-01 2.45150469e-01 6.72545352e-01] [7.52951104e-01 7.54849531e-01 6.72545352e-01] [7.54849531e-01 2.47048896e-01 1.72545352e-01] [2.45150469e-01 7.52951104e-01 1.72545352e-01] [7.98974531e-02 2.37509669e-01 9.93403590e-01] [9.20102547e-01 7.62490331e-01 9.93403590e-01] [7.62490331e-01 7.98974531e-02 4.93403590e-01] [2.37509669e-01 9.20102547e-01 4.93403590e-01] [3.54435695e-01 2.47649444e-01 9.48260706e-01] [6.45564305e-01 7.52350556e-01 9.48260706e-01] [7.52350556e-01 3.54435695e-01 4.48260706e-01] [2.47649444e-01 6.45564305e-01 4.48260706e-01] [2.46935556e-01 2.50074899e-01 1.76981880e-01] [7.53064444e-01 7.49925101e-01 1.76981880e-01] [7.49925101e-01 2.46935556e-01 6.76981880e-01] [2.50074899e-01 7.53064444e-01 6.76981880e-01]] cellpar = Cell([[8.588157019333833, -7.777894891502434e-14, -6.410174826822516e-32], [7.777894891502442e-14, 8.588157019333842, -7.923726421135407e-18], [-1.6123348378013202e-32, -9.779348339082973e-18, 9.661964695080165]]) forces = [[-2.73060733e-09 8.99182262e-10 2.55592562e-10] [ 2.73060733e-09 -8.99182262e-10 2.55592562e-10] [-8.99182262e-10 -2.73060733e-09 2.55592562e-10] [ 8.99182262e-10 2.73060733e-09 2.55592562e-10] [ 2.32441616e-10 -4.24638573e-10 -4.38783421e-10] [-2.32441616e-10 4.24638573e-10 -4.38783421e-10] [ 4.24638573e-10 2.32441616e-10 -4.38783421e-10] [-4.24638573e-10 -2.32441616e-10 -4.38783421e-10] [ 2.17466568e-09 1.78380148e-09 -1.16542754e-10] [-2.17466568e-09 -1.78380148e-09 -1.16542754e-10] [-1.78380148e-09 2.17466568e-09 -1.16542754e-10] [ 1.78380148e-09 -2.17466568e-09 -1.16542754e-10] [ 1.14757405e-09 -2.56360409e-09 7.07369553e-10] [-1.14757405e-09 2.56360409e-09 7.07369553e-10] [ 2.56360409e-09 1.14757405e-09 7.07369553e-10] [-2.56360409e-09 -1.14757405e-09 7.07369553e-10] [-1.64383469e-09 -3.25317474e-10 -4.23214403e-10] [ 1.64383469e-09 3.25317474e-10 -4.23214403e-10] [ 3.25317474e-10 -1.64383469e-09 -4.23214403e-10] [-3.25317474e-10 1.64383469e-09 -4.23214403e-10] [ 2.51993864e-09 1.67046302e-09 -7.91095530e-10] [-2.51993864e-09 -1.67046302e-09 -7.91095530e-10] [-1.67046302e-09 2.51993864e-09 -7.91095530e-10] [ 1.67046302e-09 -2.51993864e-09 -7.91095530e-10] [-2.91195605e-09 1.78164012e-09 7.98409132e-10] [ 2.91195605e-09 -1.78164012e-09 7.98409132e-10] [-1.78164012e-09 -2.91195605e-09 7.98409132e-10] [ 1.78164012e-09 2.91195605e-09 7.98409132e-10] [-3.44951310e-10 9.17884473e-10 -4.66082769e-10] [ 3.44951310e-10 -9.17884473e-10 -4.66082769e-10] [-9.17884473e-10 -3.44951310e-10 -4.66082769e-10] [ 9.17884473e-10 3.44951310e-10 -4.66082769e-10] [ 3.76004326e-40 4.10353906e-26 5.82283142e-10] [-2.52289020e-40 -2.83391893e-26 5.82283142e-10] [-2.50243389e-40 -2.70984461e-26 -6.43567185e-10] [ 2.52391287e-40 2.84012179e-26 -6.43567185e-10] [-2.52048680e-40 -2.81934151e-26 4.38258684e-10] [-7.31341675e-43 -4.43583109e-28 4.38258684e-10] [ 2.51339090e-40 2.77630250e-26 -1.30347003e-11] [-2.51295587e-40 -2.77366389e-26 -1.30347003e-11] [-9.56196661e-10 -1.01027095e-09 -1.38607817e-09] [ 9.56196661e-10 1.01027095e-09 -1.38607817e-09] [ 1.01027095e-09 -9.56196661e-10 -1.38607817e-09] [-1.01027095e-09 9.56196661e-10 -1.38607817e-09] [-1.45986594e-10 -5.17705435e-10 -5.89055033e-10] [ 1.45986594e-10 5.17705435e-10 -5.89055033e-10] [ 5.17705435e-10 -1.45986594e-10 -5.89055033e-10] [-5.17705435e-10 1.45986594e-10 -5.89055033e-10] [ 8.33598869e-10 4.16704370e-10 9.51116641e-10] [-8.33598869e-10 -4.16704370e-10 9.51116641e-10] [-4.16704370e-10 8.33598869e-10 9.51116641e-10] [ 4.16704370e-10 -8.33598869e-10 9.51116641e-10] [-4.72498253e-10 4.42749370e-10 1.63928223e-09] [ 4.72498253e-10 -4.42749370e-10 1.63928223e-09] [-4.42749370e-10 -4.72498253e-10 1.63928223e-09] [ 4.42749370e-10 4.72498253e-10 1.63928223e-09] [ 1.12962591e-09 5.19138979e-10 -1.20497619e-09] [-1.12962591e-09 -5.19138979e-10 -1.20497619e-09] [-5.19138979e-10 1.12962591e-09 -1.20497619e-09] [ 5.19138979e-10 -1.12962591e-09 -1.20497619e-09] [-9.34190955e-10 1.79561306e-10 -7.58339794e-10] [ 9.34190955e-10 -1.79561306e-10 -7.58339794e-10] [-1.79561306e-10 -9.34190955e-10 -7.58339794e-10] [ 1.79561306e-10 9.34190955e-10 -7.58339794e-10] [ 4.52213977e-10 2.99420671e-10 1.53211712e-11] [-4.52213977e-10 -2.99420671e-10 1.53211712e-11] [-2.99420671e-10 4.52213977e-10 1.53211712e-11] [ 2.99420671e-10 -4.52213977e-10 1.53211712e-11] [ 7.36426976e-10 5.14441397e-10 1.62509615e-09] [-7.36426976e-10 -5.14441397e-10 1.62509615e-09] [-5.14441397e-10 7.36426976e-10 1.62509615e-09] [ 5.14441397e-10 -7.36426976e-10 1.62509615e-09]] stress = [ 1.43213068e-11 1.43213068e-11 1.06316620e-11 2.97623038e-29 -1.21687223e-30 9.89043765e-42] energy per atom = -2.918406334357206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0