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 16:42:24 -185.548519 9.934548 BFGS: 1 16:42:25 -198.903071 4.866111 BFGS: 2 16:42:25 -207.159046 3.090286 BFGS: 3 16:42:26 -208.882904 5.529538 BFGS: 4 16:42:27 -209.523830 2.387590 BFGS: 5 16:42:27 -209.819438 1.097060 BFGS: 6 16:42:28 -209.931778 1.411495 BFGS: 7 16:42:28 -210.034994 0.627144 BFGS: 8 16:42:29 -210.097650 0.769792 BFGS: 9 16:42:30 -210.456312 1.660613 BFGS: 10 16:42:30 -210.775140 2.390284 BFGS: 11 16:42:31 -211.041368 2.870763 BFGS: 12 16:42:32 -211.319302 3.090970 BFGS: 13 16:42:33 -211.617728 3.114178 BFGS: 14 16:42:35 -211.948159 2.869583 BFGS: 15 16:42:36 -212.290533 2.218913 BFGS: 16 16:42:36 -212.551682 0.787558 BFGS: 17 16:42:37 -212.572892 1.197450 BFGS: 18 16:42:38 -212.608839 0.336269 BFGS: 19 16:42:39 -212.622917 0.208101 BFGS: 20 16:42:40 -212.649569 0.591267 BFGS: 21 16:42:41 -212.711782 1.106013 BFGS: 22 16:42:42 -212.784226 1.509986 BFGS: 23 16:42:43 -212.844136 0.852515 BFGS: 24 16:42:43 -212.905121 0.236332 BFGS: 25 16:42:44 -212.926137 0.277020 BFGS: 26 16:42:45 -212.950560 0.273182 BFGS: 27 16:42:46 -212.981623 0.357679 BFGS: 28 16:42:47 -213.010791 0.342405 BFGS: 29 16:42:47 -213.047100 0.327596 BFGS: 30 16:42:48 -213.081641 0.492456 BFGS: 31 16:42:49 -213.112656 0.248341 BFGS: 32 16:42:50 -213.129816 0.203126 BFGS: 33 16:42:50 -213.139584 0.210386 BFGS: 34 16:42:51 -213.145983 0.144675 BFGS: 35 16:42:52 -213.152162 0.158628 BFGS: 36 16:42:53 -213.160843 0.169025 BFGS: 37 16:42:54 -213.179707 0.233226 BFGS: 38 16:42:54 -213.193078 0.275808 BFGS: 39 16:42:55 -213.207877 0.273838 BFGS: 40 16:42:56 -213.224030 0.242546 BFGS: 41 16:42:57 -213.241025 0.185586 BFGS: 42 16:42:58 -213.257905 0.168386 BFGS: 43 16:42:59 -213.270937 0.176669 BFGS: 44 16:43:00 -213.276851 0.100676 BFGS: 45 16:43:00 -213.280046 0.085026 BFGS: 46 16:43:01 -213.282846 0.096282 BFGS: 47 16:43:02 -213.289209 0.167913 BFGS: 48 16:43:02 -213.296949 0.196840 BFGS: 49 16:43:03 -213.309594 0.228296 BFGS: 50 16:43:03 -213.322819 0.223816 BFGS: 51 16:43:04 -213.336704 0.196876 BFGS: 52 16:43:04 -213.350257 0.169548 BFGS: 53 16:43:05 -213.361722 0.146967 BFGS: 54 16:43:06 -213.368668 0.124799 BFGS: 55 16:43:06 -213.370913 0.105230 BFGS: 56 16:43:07 -213.373811 0.102096 BFGS: 57 16:43:07 -213.377056 0.124069 BFGS: 58 16:43:08 -213.385820 0.172652 BFGS: 59 16:43:09 -213.397587 0.232159 BFGS: 60 16:43:10 -213.408052 0.269744 BFGS: 61 16:43:11 -213.418414 0.284458 BFGS: 62 16:43:11 -213.428695 0.280335 BFGS: 63 16:43:12 -213.438531 0.264371 BFGS: 64 16:43:13 -213.447636 0.236611 BFGS: 65 16:43:14 -213.454682 0.202286 BFGS: 66 16:43:14 -213.460248 0.162574 BFGS: 67 16:43:14 -213.465476 0.119627 BFGS: 68 16:43:15 -213.469401 0.074987 BFGS: 69 16:43:15 -213.472128 0.057044 BFGS: 70 16:43:16 -213.474051 0.057453 BFGS: 71 16:43:16 -213.475752 0.065293 BFGS: 72 16:43:17 -213.478379 0.116121 BFGS: 73 16:43:17 -213.480994 0.096229 BFGS: 74 16:43:18 -213.485462 0.136928 BFGS: 75 16:43:18 -213.490717 0.135243 BFGS: 76 16:43:19 -213.497170 0.143534 BFGS: 77 16:43:19 -213.504497 0.134126 BFGS: 78 16:43:20 -213.511543 0.124969 BFGS: 79 16:43:20 -213.518450 0.091014 BFGS: 80 16:43:21 -213.521081 0.060754 BFGS: 81 16:43:21 -213.522454 0.037376 BFGS: 82 16:43:22 -213.523596 0.035694 BFGS: 83 16:43:22 -213.524295 0.037935 BFGS: 84 16:43:23 -213.525280 0.044521 BFGS: 85 16:43:24 -213.527530 0.057453 BFGS: 86 16:43:24 -213.531557 0.090285 BFGS: 87 16:43:25 -213.535107 0.103072 BFGS: 88 16:43:26 -213.538611 0.103511 BFGS: 89 16:43:27 -213.541999 0.095845 BFGS: 90 16:43:27 -213.545103 0.082575 BFGS: 91 16:43:27 -213.547749 0.065349 BFGS: 92 16:43:28 -213.549778 0.045800 BFGS: 93 16:43:29 -213.551076 0.027070 BFGS: 94 16:43:29 -213.551608 0.029397 BFGS: 95 16:43:30 -213.551829 0.029214 BFGS: 96 16:43:31 -213.553203 0.040909 BFGS: 97 16:43:32 -213.555282 0.075773 BFGS: 98 16:43:32 -213.558755 0.111415 BFGS: 99 16:43:33 -213.562368 0.123117 BFGS: 100 16:43:33 -213.565554 0.111220 BFGS: 101 16:43:34 -213.567958 0.084003 BFGS: 102 16:43:35 -213.569467 0.050507 BFGS: 103 16:43:35 -213.570195 0.029747 BFGS: 104 16:43:36 -213.570415 0.031260 BFGS: 105 16:43:36 -213.570643 0.031980 BFGS: 106 16:43:37 -213.571293 0.044874 BFGS: 107 16:43:38 -213.572308 0.062194 BFGS: 108 16:43:38 -213.573768 0.073823 BFGS: 109 16:43:39 -213.575734 0.078499 BFGS: 110 16:43:39 -213.578122 0.071348 BFGS: 111 16:43:40 -213.580665 0.045637 BFGS: 112 16:43:41 -213.581494 0.037543 BFGS: 113 16:43:42 -213.581779 0.029633 BFGS: 114 16:43:42 -213.581988 0.025643 BFGS: 115 16:43:44 -213.582170 0.024638 BFGS: 116 16:43:44 -213.582683 0.025727 BFGS: 117 16:43:45 -213.583713 0.039331 BFGS: 118 16:43:46 -213.585673 0.057859 BFGS: 119 16:43:46 -213.587327 0.061047 BFGS: 120 16:43:47 -213.588537 0.053091 BFGS: 121 16:43:48 -213.589462 0.041484 BFGS: 122 16:43:48 -213.590092 0.035445 BFGS: 123 16:43:49 -213.590410 0.033842 BFGS: 124 16:43:50 -213.590501 0.033195 BFGS: 125 16:43:50 -213.590710 0.032822 BFGS: 126 16:43:52 -213.591199 0.036221 BFGS: 127 16:43:53 -213.592277 0.053987 BFGS: 128 16:43:53 -213.593914 0.067868 BFGS: 129 16:43:54 -213.595877 0.068274 BFGS: 130 16:43:55 -213.597897 0.064493 BFGS: 131 16:43:55 -213.598403 0.031165 BFGS: 132 16:43:56 -213.598643 0.021205 BFGS: 133 16:43:57 -213.598697 0.024238 BFGS: 134 16:43:58 -213.598889 0.030438 BFGS: 135 16:43:58 -213.599368 0.047067 BFGS: 136 16:43:59 -213.600203 0.057123 BFGS: 137 16:44:00 -213.601283 0.062349 BFGS: 138 16:44:01 -213.602524 0.057323 BFGS: 139 16:44:01 -213.603755 0.036091 BFGS: 140 16:44:02 -213.604063 0.026344 BFGS: 141 16:44:02 -213.604227 0.022554 BFGS: 142 16:44:03 -213.604325 0.020826 BFGS: 143 16:44:03 -213.604488 0.020032 BFGS: 144 16:44:04 -213.604779 0.021957 BFGS: 145 16:44:04 -213.605306 0.028674 BFGS: 146 16:44:05 -213.606028 0.033909 BFGS: 147 16:44:05 -213.606581 0.029120 BFGS: 148 16:44:06 -213.607013 0.015315 BFGS: 149 16:44:07 -213.607141 0.007156 BFGS: 150 16:44:07 -213.607182 0.007258 BFGS: 151 16:44:07 -213.607216 0.007198 BFGS: 152 16:44:08 -213.607249 0.007310 BFGS: 153 16:44:08 -213.607315 0.007278 BFGS: 154 16:44:09 -213.607418 0.009050 BFGS: 155 16:44:09 -213.607576 0.012195 BFGS: 156 16:44:09 -213.607728 0.013486 BFGS: 157 16:44:10 -213.607784 0.008591 BFGS: 158 16:44:11 -213.607766 0.006811 BFGS: 159 16:44:11 -213.607756 0.006781 BFGS: 160 16:44:12 -213.607752 0.006684 BFGS: 161 16:44:13 -213.607760 0.006631 BFGS: 162 16:44:14 -213.607799 0.006922 BFGS: 163 16:44:14 -213.607905 0.007906 BFGS: 164 16:44:15 -213.608081 0.009241 BFGS: 165 16:44:15 -213.608241 0.007594 BFGS: 166 16:44:16 -213.608307 0.006037 BFGS: 167 16:44:17 -213.608318 0.006346 BFGS: 168 16:44:18 -213.608322 0.006539 BFGS: 169 16:44:19 -213.608335 0.007028 BFGS: 170 16:44:20 -213.608367 0.007995 BFGS: 171 16:44:21 -213.608451 0.009798 BFGS: 172 16:44:21 -213.608620 0.012636 BFGS: 173 16:44:21 -213.608855 0.012709 BFGS: 174 16:44:22 -213.609032 0.008069 BFGS: 175 16:44:23 -213.609089 0.006497 BFGS: 176 16:44:23 -213.609094 0.006550 BFGS: 177 16:44:23 -213.609096 0.006668 BFGS: 178 16:44:24 -213.609103 0.007101 BFGS: 179 16:44:25 -213.609121 0.007807 BFGS: 180 16:44:25 -213.609163 0.008870 BFGS: 181 16:44:26 -213.609237 0.009190 BFGS: 182 16:44:26 -213.609318 0.007690 BFGS: 183 16:44:27 -213.609358 0.005658 BFGS: 184 16:44:27 -213.609360 0.005191 BFGS: 185 16:44:28 -213.609357 0.005110 BFGS: 186 16:44:29 -213.609355 0.005098 BFGS: 187 16:44:30 -213.609353 0.005064 BFGS: 188 16:44:30 -213.609353 0.005047 BFGS: 189 16:44:31 -213.609359 0.005020 BFGS: 190 16:44:31 -213.609383 0.005020 BFGS: 191 16:44:32 -213.609432 0.005396 BFGS: 192 16:44:32 -213.609490 0.004951 BFGS: 193 16:44:33 -213.609520 0.005084 BFGS: 194 16:44:33 -213.609525 0.005168 BFGS: 195 16:44:34 -213.609524 0.005186 BFGS: 196 16:44:34 -213.609524 0.005236 BFGS: 197 16:44:34 -213.609524 0.005301 BFGS: 198 16:44:35 -213.609528 0.005402 BFGS: 199 16:44:36 -213.609540 0.005484 BFGS: 200 16:44:36 -213.609567 0.005442 BFGS: 201 16:44:37 -213.609598 0.005205 BFGS: 202 16:44:38 -213.609615 0.005006 BFGS: 203 16:44:39 -213.609617 0.004958 BFGS: 204 16:44:39 -213.609617 0.004957 BFGS: 205 16:44:40 -213.609616 0.004989 BFGS: 206 16:44:41 -213.609616 0.005000 BFGS: 207 16:44:41 -213.609615 0.005037 BFGS: 208 16:44:42 -213.609614 0.005068 BFGS: 209 16:44:42 -213.609613 0.005087 BFGS: 210 16:44:43 -213.609614 0.005047 BFGS: 211 16:44:43 -213.609616 0.004938 BFGS: 212 16:44:43 -213.609619 0.004855 BFGS: 213 16:44:44 -213.609620 0.004836 BFGS: 214 16:44:44 -213.609620 0.004836 BFGS: 215 16:44:45 -213.609620 0.004842 BFGS: 216 16:44:45 -213.609620 0.004846 BFGS: 217 16:44:46 -213.609620 0.004859 BFGS: 218 16:44:46 -213.609620 0.004873 BFGS: 219 16:44:46 -213.609620 0.004886 BFGS: 220 16:44:47 -213.609620 0.004882 BFGS: 221 16:44:48 -213.609619 0.004856 BFGS: 222 16:44:48 -213.609619 0.004837 BFGS: 223 16:44:48 -213.609619 0.004832 BFGS: 224 16:44:49 -213.609619 0.004831 BFGS: 225 16:44:49 -213.609619 0.004829 BFGS: 226 16:44:49 -213.609619 0.004828 BFGS: 227 16:44:50 -213.609619 0.004826 BFGS: 228 16:44:50 -213.609619 0.004823 BFGS: 229 16:44:51 -213.609619 0.004817 BFGS: 230 16:44:51 -213.609619 0.004808 BFGS: 231 16:44:52 -213.609619 0.004793 BFGS: 232 16:44:52 -213.609619 0.004769 BFGS: 233 16:44:53 -213.609619 0.004729 BFGS: 234 16:44:54 -213.609621 0.004665 BFGS: 235 16:44:54 -213.609624 0.004558 BFGS: 236 16:44:55 -213.609632 0.004931 BFGS: 237 16:44:56 -213.609652 0.006465 BFGS: 238 16:44:56 -213.609704 0.009000 BFGS: 239 16:44:57 -213.609821 0.012050 BFGS: 240 16:44:58 -213.610039 0.013798 BFGS: 241 16:44:58 -213.610304 0.011349 BFGS: 242 16:44:59 -213.610445 0.004926 BFGS: 243 16:45:00 -213.610452 0.000782 BFGS: 244 16:45:00 -213.610441 0.000066 BFGS: 245 16:45:01 -213.610439 0.000018 BFGS: 246 16:45:01 -213.610439 0.000005 BFGS: 247 16:45:02 -213.610439 0.000001 BFGS: 248 16:45:03 -213.610439 0.000000 BFGS: 249 16:45:03 -213.610439 0.000000 BFGS: 250 16:45:04 -213.610439 0.000000 BFGS: 251 16:45:04 -213.610439 0.000000 BFGS: 252 16:45:04 -213.610439 0.000000 BFGS: 253 16:45:05 -213.610439 0.000001 BFGS: 254 16:45:06 -213.610439 0.000001 BFGS: 255 16:45:06 -213.610439 0.000000 BFGS: 256 16:45:07 -213.610439 0.000000 BFGS: 257 16:45:07 -213.610439 0.000000 BFGS: 258 16:45:08 -213.610439 0.000000 BFGS: 259 16:45:08 -213.610439 0.000000 Minimization converged after 259 steps. Maximum force component: 5.388072642881407e-09 eV/Angstrom Maximum stress component: 2.0883850094947955e-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 = [[7.22836038e-02 9.47740863e-01 3.05402555e-01] [9.27716396e-01 5.22591371e-02 3.05402555e-01] [5.22591371e-02 7.22836038e-02 8.05402555e-01] [9.47740863e-01 9.27716396e-01 8.05402555e-01] [9.48723250e-01 5.73014705e-01 1.56712705e-01] [5.12767496e-02 4.26985295e-01 1.56712705e-01] [4.26985295e-01 9.48723250e-01 6.56712705e-01] [5.73014705e-01 5.12767496e-02 6.56712705e-01] [9.27042339e-01 4.48714223e-01 2.68781978e-01] [7.29576606e-02 5.51285777e-01 2.68781978e-01] [5.51285777e-01 9.27042339e-01 7.68781978e-01] [4.48714223e-01 7.29576606e-02 7.68781978e-01] [4.31466316e-01 5.57063117e-01 1.72915870e-01] [5.68533684e-01 4.42936883e-01 1.72915870e-01] [4.42936883e-01 4.31466316e-01 6.72915870e-01] [5.57063117e-01 5.68533684e-01 6.72915870e-01] [4.42930493e-01 4.31453683e-01 2.85013835e-01] [5.57069507e-01 5.68546317e-01 2.85013835e-01] [5.68546317e-01 4.42930493e-01 7.85013835e-01] [4.31453683e-01 5.57069507e-01 7.85013835e-01] [4.40378404e-01 6.64077023e-02 2.93257604e-01] [5.59621596e-01 9.33592298e-01 2.93257604e-01] [9.33592298e-01 4.40378404e-01 7.93257604e-01] [6.64077023e-02 5.59621596e-01 7.93257604e-01] [5.66361435e-01 5.96247655e-02 1.81091086e-01] [4.33638565e-01 9.40375235e-01 1.81091086e-01] [9.40375235e-01 5.66361435e-01 6.81091086e-01] [5.96247655e-02 4.33638565e-01 6.81091086e-01] [5.22668776e-02 7.22860706e-02 1.93252648e-01] [9.47733122e-01 9.27713929e-01 1.93252648e-01] [9.27713929e-01 5.22668776e-02 6.93252648e-01] [7.22860706e-02 9.47733122e-01 6.93252648e-01] [0.00000000e+00 1.17733434e-34 2.49326121e-01] [0.00000000e+00 0.00000000e+00 7.49326121e-01] [5.00000000e-01 5.00000000e-01 2.28945416e-01] [5.00000000e-01 5.00000000e-01 7.28945416e-01] [0.00000000e+00 5.00000000e-01 2.12613448e-01] [5.00000000e-01 2.97451728e-29 7.12613448e-01] [0.00000000e+00 5.00000000e-01 7.37298578e-01] [5.00000000e-01 3.45347483e-30 2.37298578e-01] [2.63742531e-01 3.12958302e-01 5.48406680e-01] [7.36257469e-01 6.87041698e-01 5.48406680e-01] [6.87041698e-01 2.63742531e-01 4.84066800e-02] [3.12958302e-01 7.36257469e-01 4.84066800e-02] [2.20470582e-01 2.03644125e-01 4.64549254e-02] [7.79529418e-01 7.96355875e-01 4.64549254e-02] [7.96355875e-01 2.20470582e-01 5.46454925e-01] [2.03644125e-01 7.79529418e-01 5.46454925e-01] [1.13656614e-01 3.07548963e-01 4.62799093e-01] [8.86343386e-01 6.92451037e-01 4.62799093e-01] [6.92451037e-01 1.13656614e-01 9.62799093e-01] [3.07548963e-01 8.86343386e-01 9.62799093e-01] [3.90172138e-01 2.70808918e-01 4.74628255e-01] [6.09827862e-01 7.29191082e-01 4.74628255e-01] [7.29191082e-01 3.90172138e-01 9.74628255e-01] [2.70808918e-01 6.09827862e-01 9.74628255e-01] [2.47048896e-01 2.45150469e-01 6.72545409e-01] [7.52951104e-01 7.54849531e-01 6.72545409e-01] [7.54849531e-01 2.47048896e-01 1.72545409e-01] [2.45150469e-01 7.52951104e-01 1.72545409e-01] [7.98974531e-02 2.37509669e-01 9.93403646e-01] [9.20102547e-01 7.62490331e-01 9.93403646e-01] [7.62490331e-01 7.98974531e-02 4.93403646e-01] [2.37509669e-01 9.20102547e-01 4.93403646e-01] [3.54435695e-01 2.47649444e-01 9.48260762e-01] [6.45564305e-01 7.52350556e-01 9.48260762e-01] [7.52350556e-01 3.54435695e-01 4.48260762e-01] [2.47649444e-01 6.45564305e-01 4.48260762e-01] [2.46935556e-01 2.50074899e-01 1.76981937e-01] [7.53064444e-01 7.49925101e-01 1.76981937e-01] [7.49925101e-01 2.46935556e-01 6.76981937e-01] [2.50074899e-01 7.53064444e-01 6.76981937e-01]] cellpar = Cell([[8.58815701896258, -1.0210407768399717e-12, -1.1364718167278195e-31], [1.0210407768399719e-12, 8.588157018962574, -7.505973967521409e-19], [1.4870028012672216e-32, -9.579382854593874e-19, 9.661964695885917]]) forces = [[ 9.70776488e-11 -2.56114831e-11 1.51528070e-09] [-9.70776488e-11 2.56114831e-11 1.51528070e-09] [ 2.56114831e-11 9.70776488e-11 1.51528070e-09] [-2.56114831e-11 -9.70776488e-11 1.51528070e-09] [ 1.82405686e-09 -9.57498799e-10 -1.15540049e-09] [-1.82405686e-09 9.57498799e-10 -1.15540049e-09] [ 9.57498799e-10 1.82405686e-09 -1.15540049e-09] [-9.57498799e-10 -1.82405686e-09 -1.15540049e-09] [ 2.96301868e-09 7.07072030e-10 -1.52303205e-09] [-2.96301868e-09 -7.07072030e-10 -1.52303205e-09] [-7.07072030e-10 2.96301868e-09 -1.52303205e-09] [ 7.07072030e-10 -2.96301868e-09 -1.52303205e-09] [-2.49652508e-09 1.65293167e-09 -1.03694667e-09] [ 2.49652508e-09 -1.65293167e-09 -1.03694667e-09] [-1.65293167e-09 -2.49652508e-09 -1.03694667e-09] [ 1.65293167e-09 2.49652508e-09 -1.03694667e-09] [ 3.92746085e-10 4.70829912e-10 5.86979541e-10] [-3.92746085e-10 -4.70829912e-10 5.86979541e-10] [-4.70829912e-10 3.92746085e-10 5.86979541e-10] [ 4.70829912e-10 -3.92746085e-10 5.86979541e-10] [ 3.02384970e-09 -3.52469934e-09 -1.65834364e-09] [-3.02384970e-09 3.52469934e-09 -1.65834364e-09] [ 3.52469934e-09 3.02384970e-09 -1.65834364e-09] [-3.52469934e-09 -3.02384970e-09 -1.65834364e-09] [-2.13982438e-09 -2.78737468e-09 2.69919198e-09] [ 2.13982438e-09 2.78737468e-09 2.69919198e-09] [ 2.78737468e-09 -2.13982438e-09 2.69919198e-09] [-2.78737468e-09 2.13982438e-09 2.69919198e-09] [ 3.67885647e-10 -1.46837012e-10 -1.48827398e-09] [-3.67885647e-10 1.46837012e-10 -1.48827398e-09] [ 1.46837012e-10 3.67885647e-10 -1.48827398e-09] [-1.46837012e-10 -3.67885647e-10 -1.48827398e-09] [-1.61384250e-42 1.03964936e-28 -1.04861196e-09] [-5.54996639e-26 1.03964936e-28 -1.04861196e-09] [ 5.54996639e-26 -2.07749189e-28 2.09540151e-09] [-5.54996639e-26 -2.07749189e-28 2.09540151e-09] [ 8.29239121e-42 -5.34202021e-28 5.38807264e-09] [ 5.54996639e-26 -5.34202021e-28 5.38807264e-09] [-5.54996639e-26 1.72173763e-28 -1.73658037e-09] [-5.54996639e-26 1.72173763e-28 -1.73658037e-09] [-6.92233436e-10 -2.37793183e-09 -2.83504952e-11] [ 6.92233436e-10 2.37793183e-09 -2.83504952e-11] [ 2.37793183e-09 -6.92233436e-10 -2.83504952e-11] [-2.37793183e-09 6.92233436e-10 -2.83504952e-11] [-8.88879662e-10 -1.75775565e-09 -4.34965661e-10] [ 8.88879662e-10 1.75775565e-09 -4.34965661e-10] [ 1.75775565e-09 -8.88879662e-10 -4.34965661e-10] [-1.75775565e-09 8.88879662e-10 -4.34965661e-10] [ 1.41509505e-09 9.10845643e-10 5.55825647e-10] [-1.41509505e-09 -9.10845643e-10 5.55825647e-10] [-9.10845643e-10 1.41509505e-09 5.55825647e-10] [ 9.10845643e-10 -1.41509505e-09 5.55825647e-10] [-8.44718790e-10 7.94363646e-10 1.64623299e-10] [ 8.44718790e-10 -7.94363646e-10 1.64623299e-10] [-7.94363646e-10 -8.44718790e-10 1.64623299e-10] [ 7.94363646e-10 8.44718790e-10 1.64623299e-10] [ 7.79481351e-10 1.91809785e-09 -1.64081904e-09] [-7.79481351e-10 -1.91809785e-09 -1.64081904e-09] [-1.91809785e-09 7.79481351e-10 -1.64081904e-09] [ 1.91809785e-09 -7.79481351e-10 -1.64081904e-09] [-1.15100479e-09 1.09086063e-09 -3.37215793e-10] [ 1.15100479e-09 -1.09086063e-09 -3.37215793e-10] [-1.09086063e-09 -1.15100479e-09 -3.37215793e-10] [ 1.09086063e-09 1.15100479e-09 -3.37215793e-10] [ 9.60484196e-10 7.52640926e-10 2.78429890e-10] [-9.60484196e-10 -7.52640926e-10 2.78429890e-10] [-7.52640926e-10 9.60484196e-10 2.78429890e-10] [ 7.52640926e-10 -9.60484196e-10 2.78429890e-10] [ 1.76757836e-09 1.09157097e-09 1.15387150e-09] [-1.76757836e-09 -1.09157097e-09 1.15387150e-09] [-1.09157097e-09 1.76757836e-09 1.15387150e-09] [ 1.09157097e-09 -1.76757836e-09 1.15387150e-09]] stress = [9.83436410e-12 9.83436410e-12 2.08838501e-11 2.63896362e-31 2.55452913e-44 4.42120121e-41] energy per atom = -2.918406334357254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0