element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 14:11:30 -362.105161 16.3443 BFGS: 1 14:11:30 -371.686591 3.9957 BFGS: 2 14:11:30 -372.820000 2.1885 BFGS: 3 14:11:30 -372.889835 6.1593 BFGS: 4 14:11:30 -373.494151 2.8690 BFGS: 5 14:11:30 -373.776340 1.4674 BFGS: 6 14:11:30 -373.920057 1.0284 BFGS: 7 14:11:30 -373.906584 1.7692 BFGS: 8 14:11:31 -374.049285 0.5551 BFGS: 9 14:11:31 -374.049512 1.1436 BFGS: 10 14:11:31 -374.107710 0.2866 BFGS: 11 14:11:31 -374.140273 0.1780 BFGS: 12 14:11:31 -374.165146 0.2572 BFGS: 13 14:11:31 -374.183395 0.1701 BFGS: 14 14:11:31 -374.201991 0.1223 BFGS: 15 14:11:32 -374.215896 0.1289 BFGS: 16 14:11:32 -374.227274 0.1419 BFGS: 17 14:11:32 -374.237677 0.1094 BFGS: 18 14:11:32 -374.247995 0.1206 BFGS: 19 14:11:33 -374.255360 0.1005 BFGS: 20 14:11:33 -374.259290 0.0703 BFGS: 21 14:11:33 -374.261457 0.0416 BFGS: 22 14:11:33 -374.263018 0.0390 BFGS: 23 14:11:33 -374.263972 0.0387 BFGS: 24 14:11:34 -374.264417 0.0393 BFGS: 25 14:11:34 -374.264750 0.0395 BFGS: 26 14:11:34 -374.265255 0.0398 BFGS: 27 14:11:34 -374.266019 0.0443 BFGS: 28 14:11:34 -374.267016 0.0403 BFGS: 29 14:11:35 -374.268090 0.0403 BFGS: 30 14:11:35 -374.269149 0.0400 BFGS: 31 14:11:35 -374.270163 0.0395 BFGS: 32 14:11:36 -374.271100 0.0402 BFGS: 33 14:11:36 -374.271978 0.0392 BFGS: 34 14:11:37 -374.272958 0.0390 BFGS: 35 14:11:37 -374.274088 0.0529 BFGS: 36 14:11:38 -374.275474 0.0623 BFGS: 37 14:11:38 -374.277203 0.0616 BFGS: 38 14:11:39 -374.279647 0.0594 BFGS: 39 14:11:39 -374.282736 0.0740 BFGS: 40 14:11:40 -374.286173 0.0863 BFGS: 41 14:11:41 -374.289867 0.0997 BFGS: 42 14:11:41 -374.293725 0.1103 BFGS: 43 14:11:41 -374.297684 0.1169 BFGS: 44 14:11:42 -374.301693 0.1204 BFGS: 45 14:11:42 -374.305715 0.1217 BFGS: 46 14:11:42 -374.309725 0.1214 BFGS: 47 14:11:42 -374.313700 0.1199 BFGS: 48 14:11:43 -374.317624 0.1175 BFGS: 49 14:11:43 -374.321485 0.1144 BFGS: 50 14:11:43 -374.325274 0.1134 BFGS: 51 14:11:44 -374.328983 0.1125 BFGS: 52 14:11:44 -374.332607 0.1113 BFGS: 53 14:11:44 -374.336101 0.1098 BFGS: 54 14:11:44 -374.339538 0.1079 BFGS: 55 14:11:44 -374.342880 0.1058 BFGS: 56 14:11:44 -374.346122 0.1035 BFGS: 57 14:11:45 -374.349259 0.1009 BFGS: 58 14:11:45 -374.352290 0.0980 BFGS: 59 14:11:45 -374.355212 0.0949 BFGS: 60 14:11:46 -374.358022 0.0916 BFGS: 61 14:11:46 -374.360717 0.0881 BFGS: 62 14:11:47 -374.363295 0.0843 BFGS: 63 14:11:47 -374.365755 0.0804 BFGS: 64 14:11:48 -374.368092 0.0762 BFGS: 65 14:11:48 -374.370306 0.0718 BFGS: 66 14:11:49 -374.372394 0.0671 BFGS: 67 14:11:49 -374.374355 0.0623 BFGS: 68 14:11:50 -374.376188 0.0572 BFGS: 69 14:11:50 -374.377891 0.0519 BFGS: 70 14:11:51 -374.379465 0.0464 BFGS: 71 14:11:51 -374.380910 0.0406 BFGS: 72 14:11:52 -374.382230 0.0356 BFGS: 73 14:11:52 -374.383429 0.0358 BFGS: 74 14:11:53 -374.384516 0.0358 BFGS: 75 14:11:54 -374.385543 0.0354 BFGS: 76 14:11:55 -374.386456 0.0345 BFGS: 77 14:11:55 -374.387334 0.0330 BFGS: 78 14:11:57 -374.388246 0.0316 BFGS: 79 14:11:58 -374.389352 0.0317 BFGS: 80 14:11:58 -374.390802 0.0368 BFGS: 81 14:11:59 -374.393148 0.0524 BFGS: 82 14:12:00 -374.396456 0.0690 BFGS: 83 14:12:00 -374.400632 0.0779 BFGS: 84 14:12:01 -374.403469 0.0759 BFGS: 85 14:12:02 -374.406635 0.0698 BFGS: 86 14:12:02 -374.411082 0.0669 BFGS: 87 14:12:03 -374.419288 0.0914 BFGS: 88 14:12:03 -374.423957 0.0894 BFGS: 89 14:12:04 -374.427097 0.0859 BFGS: 90 14:12:04 -374.429899 0.0828 BFGS: 91 14:12:05 -374.432553 0.0800 BFGS: 92 14:12:06 -374.435080 0.0774 BFGS: 93 14:12:07 -374.437583 0.0748 BFGS: 94 14:12:07 -374.440034 0.0723 BFGS: 95 14:12:08 -374.442436 0.0698 BFGS: 96 14:12:09 -374.444792 0.0673 BFGS: 97 14:12:10 -374.447102 0.0647 BFGS: 98 14:12:10 -374.449364 0.0622 BFGS: 99 14:12:11 -374.451577 0.0597 BFGS: 100 14:12:12 -374.453740 0.0572 BFGS: 101 14:12:12 -374.455852 0.0547 BFGS: 102 14:12:13 -374.457910 0.0522 BFGS: 103 14:12:14 -374.459915 0.0508 BFGS: 104 14:12:15 -374.461864 0.0494 BFGS: 105 14:12:15 -374.463756 0.0479 BFGS: 106 14:12:16 -374.465591 0.0463 BFGS: 107 14:12:17 -374.467366 0.0446 BFGS: 108 14:12:17 -374.469082 0.0427 BFGS: 109 14:12:18 -374.470737 0.0408 BFGS: 110 14:12:18 -374.472332 0.0388 BFGS: 111 14:12:19 -374.473864 0.0366 BFGS: 112 14:12:19 -374.475334 0.0344 BFGS: 113 14:12:20 -374.476742 0.0320 BFGS: 114 14:12:21 -374.478127 0.0294 BFGS: 115 14:12:21 -374.479410 0.0271 BFGS: 116 14:12:22 -374.480633 0.0271 BFGS: 117 14:12:23 -374.481796 0.0277 BFGS: 118 14:12:23 -374.482902 0.0284 BFGS: 119 14:12:24 -374.483956 0.0290 BFGS: 120 14:12:24 -374.484965 0.0293 BFGS: 121 14:12:25 -374.485940 0.0294 BFGS: 122 14:12:25 -374.486902 0.0290 BFGS: 123 14:12:26 -374.487894 0.0280 BFGS: 124 14:12:26 -374.489031 0.0251 BFGS: 125 14:12:27 -374.489958 0.0216 BFGS: 126 14:12:27 -374.491072 0.0173 BFGS: 127 14:12:28 -374.491592 0.0165 BFGS: 128 14:12:28 -374.491960 0.0125 BFGS: 129 14:12:29 -374.492155 0.0112 BFGS: 130 14:12:29 -374.492188 0.0101 BFGS: 131 14:12:30 -374.492213 0.0098 BFGS: 132 14:12:30 -374.492247 0.0088 BFGS: 133 14:12:31 -374.492267 0.0093 BFGS: 134 14:12:31 -374.492280 0.0093 BFGS: 135 14:12:31 -374.492293 0.0100 BFGS: 136 14:12:32 -374.492316 0.0107 BFGS: 137 14:12:32 -374.492353 0.0119 BFGS: 138 14:12:33 -374.492403 0.0146 BFGS: 139 14:12:33 -374.492469 0.0171 BFGS: 140 14:12:34 -374.492559 0.0143 BFGS: 141 14:12:34 -374.492686 0.0112 BFGS: 142 14:12:35 -374.492862 0.0153 BFGS: 143 14:12:35 -374.493114 0.0233 BFGS: 144 14:12:35 -374.493482 0.0353 BFGS: 145 14:12:36 -374.493900 0.0395 BFGS: 146 14:12:36 -374.494410 0.0383 BFGS: 147 14:12:37 -374.495008 0.0325 BFGS: 148 14:12:37 -374.495557 0.0235 BFGS: 149 14:12:37 -374.495955 0.0150 BFGS: 150 14:12:38 -374.496215 0.0116 BFGS: 151 14:12:38 -374.496325 0.0075 BFGS: 152 14:12:38 -374.496355 0.0063 BFGS: 153 14:12:39 -374.496401 0.0060 BFGS: 154 14:12:39 -374.496429 0.0064 BFGS: 155 14:12:40 -374.496464 0.0066 BFGS: 156 14:12:40 -374.496487 0.0062 BFGS: 157 14:12:40 -374.496506 0.0056 BFGS: 158 14:12:41 -374.496526 0.0057 BFGS: 159 14:12:41 -374.496563 0.0073 BFGS: 160 14:12:41 -374.496636 0.0139 BFGS: 161 14:12:42 -374.496786 0.0215 BFGS: 162 14:12:42 -374.497090 0.0298 BFGS: 163 14:12:43 -374.497596 0.0354 BFGS: 164 14:12:43 -374.498133 0.0340 BFGS: 165 14:12:44 -374.498622 0.0278 BFGS: 166 14:12:44 -374.499012 0.0188 BFGS: 167 14:12:45 -374.499261 0.0078 BFGS: 168 14:12:45 -374.499330 0.0033 BFGS: 169 14:12:46 -374.499336 0.0022 BFGS: 170 14:12:46 -374.499338 0.0011 BFGS: 171 14:12:47 -374.499338 0.0012 BFGS: 172 14:12:47 -374.499340 0.0013 BFGS: 173 14:12:48 -374.499341 0.0014 BFGS: 174 14:12:48 -374.499343 0.0023 BFGS: 175 14:12:49 -374.499349 0.0033 BFGS: 176 14:12:49 -374.499364 0.0048 BFGS: 177 14:12:49 -374.499397 0.0067 BFGS: 178 14:12:50 -374.499470 0.0102 BFGS: 179 14:12:50 -374.499604 0.0143 BFGS: 180 14:12:51 -374.499777 0.0148 BFGS: 181 14:12:51 -374.499902 0.0093 BFGS: 182 14:12:52 -374.499949 0.0032 BFGS: 183 14:12:52 -374.499959 0.0018 BFGS: 184 14:12:53 -374.499962 0.0015 BFGS: 185 14:12:53 -374.499963 0.0015 BFGS: 186 14:12:54 -374.499963 0.0015 BFGS: 187 14:12:54 -374.499963 0.0016 BFGS: 188 14:12:54 -374.499963 0.0016 BFGS: 189 14:12:55 -374.499964 0.0017 BFGS: 190 14:12:55 -374.499965 0.0019 BFGS: 191 14:12:55 -374.499969 0.0035 BFGS: 192 14:12:56 -374.499979 0.0063 BFGS: 193 14:12:56 -374.500005 0.0107 BFGS: 194 14:12:56 -374.500065 0.0173 BFGS: 195 14:12:57 -374.500133 0.0212 BFGS: 196 14:12:57 -374.500209 0.0237 BFGS: 197 14:12:57 -374.500292 0.0253 BFGS: 198 14:12:57 -374.500379 0.0262 BFGS: 199 14:12:57 -374.500468 0.0267 BFGS: 200 14:12:58 -374.500559 0.0268 BFGS: 201 14:12:58 -374.500650 0.0266 BFGS: 202 14:12:58 -374.500741 0.0261 BFGS: 203 14:12:59 -374.500830 0.0254 BFGS: 204 14:12:59 -374.500917 0.0245 BFGS: 205 14:13:00 -374.501001 0.0235 BFGS: 206 14:13:00 -374.501081 0.0224 BFGS: 207 14:13:00 -374.501158 0.0211 BFGS: 208 14:13:01 -374.501230 0.0197 BFGS: 209 14:13:01 -374.501297 0.0183 BFGS: 210 14:13:01 -374.501359 0.0167 BFGS: 211 14:13:02 -374.501416 0.0151 BFGS: 212 14:13:02 -374.501466 0.0134 BFGS: 213 14:13:03 -374.501511 0.0116 BFGS: 214 14:13:03 -374.501549 0.0098 BFGS: 215 14:13:03 -374.501580 0.0078 BFGS: 216 14:13:04 -374.501604 0.0058 BFGS: 217 14:13:04 -374.501620 0.0036 BFGS: 218 14:13:05 -374.501628 0.0013 BFGS: 219 14:13:05 -374.501629 0.0002 BFGS: 220 14:13:05 -374.501629 0.0001 BFGS: 221 14:13:06 -374.501629 0.0001 BFGS: 222 14:13:06 -374.501629 0.0000 BFGS: 223 14:13:06 -374.501629 0.0000 BFGS: 224 14:13:07 -374.501629 0.0000 BFGS: 225 14:13:07 -374.501629 0.0000 BFGS: 226 14:13:07 -374.501629 0.0000 BFGS: 227 14:13:08 -374.501629 0.0000 BFGS: 228 14:13:08 -374.501629 0.0000 BFGS: 229 14:13:08 -374.501629 0.0000 BFGS: 230 14:13:09 -374.501629 0.0000 BFGS: 231 14:13:09 -374.501629 0.0000 BFGS: 232 14:13:09 -374.501629 0.0000 Minimization converged after 232 steps. Maximum force component: 1.2096931488717577e-09 eV/Angstrom Maximum stress component: 1.8835622615013867e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.92942288e-01 2.50000000e-01] [5.00000000e-01 5.07057712e-01 7.50000000e-01] [1.21643147e-32 7.05771160e-03 7.50000000e-01] [5.00000000e-01 4.92942288e-01 2.50000000e-01] [2.65302937e-01 6.31074731e-01 3.22579786e-01] [2.34697063e-01 8.68925269e-01 8.22579786e-01] [7.34697063e-01 6.31074731e-01 1.77420214e-01] [7.65302937e-01 8.68925269e-01 6.77420214e-01] [7.34697063e-01 3.68925269e-01 6.77420214e-01] [7.65302937e-01 1.31074731e-01 1.77420214e-01] [2.65302937e-01 3.68925269e-01 8.22579786e-01] [2.34697063e-01 1.31074731e-01 3.22579786e-01] [4.13574052e-01 8.24217966e-01 3.84578967e-01] [8.64259482e-02 6.75782034e-01 8.84578967e-01] [5.86425948e-01 8.24217966e-01 1.15421033e-01] [9.13574052e-01 6.75782034e-01 6.15421033e-01] [5.86425948e-01 1.75782034e-01 6.15421033e-01] [9.13574052e-01 3.24217966e-01 1.15421033e-01] [4.13574052e-01 1.75782034e-01 8.84578967e-01] [8.64259482e-02 3.24217966e-01 3.84578967e-01] [4.50587275e-01 4.33646747e-01 3.57086167e-01] [4.94127252e-02 6.63532531e-02 8.57086167e-01] [5.49412725e-01 4.33646747e-01 1.42913833e-01] [9.50587275e-01 6.63532531e-02 6.42913833e-01] [5.49412725e-01 5.66353253e-01 6.42913833e-01] [9.50587275e-01 9.33646747e-01 1.42913833e-01] [4.50587275e-01 5.66353253e-01 8.57086167e-01] [4.94127252e-02 9.33646747e-01 3.57086167e-01] [3.11483217e-01 6.05570993e-01 4.56042628e-01] [1.88516783e-01 8.94429007e-01 9.56042628e-01] [6.88516783e-01 6.05570993e-01 4.39573719e-02] [8.11483217e-01 8.94429007e-01 5.43957372e-01] [6.88516783e-01 3.94429007e-01 5.43957372e-01] [8.11483217e-01 1.05570993e-01 4.39573719e-02] [3.11483217e-01 3.94429007e-01 9.56042628e-01] [1.88516783e-01 1.05570993e-01 4.56042628e-01] [1.34174278e-01 5.99086299e-01 3.11777187e-01] [3.65825722e-01 9.00913701e-01 8.11777187e-01] [8.65825722e-01 5.99086299e-01 1.88222813e-01] [6.34174278e-01 9.00913701e-01 6.88222813e-01] [8.65825722e-01 4.00913701e-01 6.88222813e-01] [6.34174278e-01 9.90862992e-02 1.88222813e-01] [1.34174278e-01 4.00913701e-01 8.11777187e-01] [3.65825722e-01 9.90862992e-02 3.11777187e-01] [4.97848645e-01 7.54248878e-01 4.42542118e-01] [2.15135514e-03 7.45751122e-01 9.42542118e-01] [5.02151355e-01 7.54248878e-01 5.74578823e-02] [9.97848645e-01 7.45751122e-01 5.57457882e-01] [5.02151355e-01 2.45751122e-01 5.57457882e-01] [9.97848645e-01 2.54248878e-01 5.74578823e-02] [4.97848645e-01 2.45751122e-01 9.42542118e-01] [2.15135514e-03 2.54248878e-01 4.42542118e-01] [3.68492472e-01 8.83075985e-01 4.94282719e-01] [1.31507528e-01 6.16924015e-01 9.94282719e-01] [6.31507528e-01 8.83075985e-01 5.71728065e-03] [8.68492472e-01 6.16924015e-01 5.05717281e-01] [6.31507528e-01 1.16924015e-01 5.05717281e-01] [8.68492472e-01 3.83075985e-01 5.71728065e-03] [3.68492472e-01 1.16924015e-01 9.94282719e-01] [1.31507528e-01 3.83075985e-01 4.94282719e-01] [2.19032278e-33 4.00382882e-01 2.50000000e-01] [5.00000000e-01 9.96171177e-02 7.50000000e-01] [0.00000000e+00 5.99617118e-01 7.50000000e-01] [5.00000000e-01 9.00382882e-01 2.50000000e-01] [3.67702050e-01 5.75093211e-01 1.80150418e-01] [1.32297950e-01 9.24906789e-01 6.80150418e-01] [6.32297950e-01 5.75093211e-01 3.19849582e-01] [8.67702050e-01 9.24906789e-01 8.19849582e-01] [6.32297950e-01 4.24906789e-01 8.19849582e-01] [8.67702050e-01 7.50932115e-02 3.19849582e-01] [3.67702050e-01 4.24906789e-01 6.80150418e-01] [1.32297950e-01 7.50932115e-02 1.80150418e-01] [2.72144082e-01 7.65095780e-01 2.90767377e-01] [2.27855918e-01 7.34904220e-01 7.90767377e-01] [7.27855918e-01 7.65095780e-01 2.09232623e-01] [7.72144082e-01 7.34904220e-01 7.09232623e-01] [7.27855918e-01 2.34904220e-01 7.09232623e-01] [7.72144082e-01 2.65095780e-01 2.09232623e-01] [2.72144082e-01 2.34904220e-01 7.90767377e-01] [2.27855918e-01 2.65095780e-01 2.90767377e-01]] cellpar = Cell([[7.891939705397375, 3.0728548718710405e-36, 0.0], [5.849238013302292e-36, 10.781214976079477, 0.0], [0.0, 0.0, 7.44265880050817]]) forces = [[ 2.95899123e-48 5.45396178e-12 7.51516488e-28] [-2.95899123e-48 -5.45396178e-12 0.00000000e+00] [-2.95899123e-48 -5.45396178e-12 0.00000000e+00] [ 2.95899123e-48 5.45396178e-12 -7.51516488e-28] [ 3.83731642e-10 6.43021808e-10 9.90596316e-10] [-3.83731642e-10 -6.43021808e-10 9.90596316e-10] [-3.83731642e-10 6.43021808e-10 -9.90596316e-10] [ 3.83731642e-10 -6.43021808e-10 -9.90596316e-10] [-3.83731642e-10 -6.43021808e-10 -9.90596316e-10] [ 3.83731642e-10 6.43021808e-10 -9.90596316e-10] [ 3.83731642e-10 -6.43021808e-10 9.90596316e-10] [-3.83731642e-10 6.43021808e-10 9.90596316e-10] [ 1.20969315e-09 1.17225705e-09 -1.02482446e-09] [-1.20969315e-09 -1.17225705e-09 -1.02482446e-09] [-1.20969315e-09 1.17225705e-09 1.02482446e-09] [ 1.20969315e-09 -1.17225705e-09 1.02482446e-09] [-1.20969315e-09 -1.17225705e-09 1.02482446e-09] [ 1.20969315e-09 1.17225705e-09 1.02482446e-09] [ 1.20969315e-09 -1.17225705e-09 -1.02482446e-09] [-1.20969315e-09 1.17225705e-09 -1.02482446e-09] [ 2.20644065e-10 2.17984464e-10 -2.61153027e-10] [-2.20644065e-10 -2.17984464e-10 -2.61153027e-10] [-2.20644065e-10 2.17984464e-10 2.61153027e-10] [ 2.20644065e-10 -2.17984464e-10 2.61153027e-10] [-2.20644065e-10 -2.17984464e-10 2.61153027e-10] [ 2.20644065e-10 2.17984464e-10 2.61153027e-10] [ 2.20644065e-10 -2.17984464e-10 -2.61153027e-10] [-2.20644065e-10 2.17984464e-10 -2.61153027e-10] [-9.68416863e-10 1.84748751e-10 -6.65836254e-10] [ 9.68416863e-10 -1.84748751e-10 -6.65836254e-10] [ 9.68416863e-10 1.84748751e-10 6.65836254e-10] [-9.68416863e-10 -1.84748751e-10 6.65836254e-10] [ 9.68416863e-10 -1.84748751e-10 6.65836254e-10] [-9.68416863e-10 1.84748751e-10 6.65836254e-10] [-9.68416863e-10 -1.84748751e-10 -6.65836254e-10] [ 9.68416863e-10 1.84748751e-10 -6.65836254e-10] [ 1.69392910e-10 -1.93996442e-10 4.94440646e-10] [-1.69392910e-10 1.93996442e-10 4.94440646e-10] [-1.69392910e-10 -1.93996442e-10 -4.94440646e-10] [ 1.69392910e-10 1.93996442e-10 -4.94440646e-10] [-1.69392910e-10 1.93996442e-10 -4.94440646e-10] [ 1.69392910e-10 -1.93996442e-10 -4.94440646e-10] [ 1.69392910e-10 1.93996442e-10 4.94440646e-10] [-1.69392910e-10 -1.93996442e-10 4.94440646e-10] [-8.49741394e-12 -2.71837565e-10 -4.53468044e-11] [ 8.49741394e-12 2.71837565e-10 -4.53468044e-11] [ 8.49741394e-12 -2.71837565e-10 4.53468044e-11] [-8.49741394e-12 2.71837565e-10 4.53468044e-11] [ 8.49741394e-12 2.71837565e-10 4.53468044e-11] [-8.49741394e-12 -2.71837565e-10 4.53468044e-11] [-8.49741394e-12 2.71837565e-10 -4.53468044e-11] [ 8.49741394e-12 -2.71837565e-10 -4.53468044e-11] [-2.71849635e-11 -8.25777527e-11 -2.76710726e-10] [ 2.71849635e-11 8.25777527e-11 -2.76710726e-10] [ 2.71849635e-11 -8.25777527e-11 2.76710726e-10] [-2.71849635e-11 8.25777527e-11 2.76710726e-10] [ 2.71849635e-11 8.25777527e-11 2.76710726e-10] [-2.71849635e-11 -8.25777527e-11 2.76710726e-10] [-2.71849635e-11 8.25777527e-11 -2.76710726e-10] [ 2.71849635e-11 -8.25777527e-11 -2.76710726e-10] [-6.17153350e-46 -1.13752645e-09 -6.01213190e-27] [ 6.17153350e-46 1.13752645e-09 0.00000000e+00] [ 6.17153350e-46 1.13752645e-09 1.20242638e-26] [-6.17153350e-46 -1.13752645e-09 -6.01213190e-27] [ 9.59089926e-10 -3.66404375e-10 -1.10851801e-09] [-9.59089926e-10 3.66404375e-10 -1.10851801e-09] [-9.59089926e-10 -3.66404375e-10 1.10851801e-09] [ 9.59089926e-10 3.66404375e-10 1.10851801e-09] [-9.59089926e-10 3.66404375e-10 1.10851801e-09] [ 9.59089926e-10 -3.66404375e-10 1.10851801e-09] [ 9.59089926e-10 3.66404375e-10 -1.10851801e-09] [-9.59089926e-10 -3.66404375e-10 -1.10851801e-09] [-2.67554741e-10 -5.41237741e-10 4.19515215e-10] [ 2.67554741e-10 5.41237741e-10 4.19515215e-10] [ 2.67554741e-10 -5.41237741e-10 -4.19515215e-10] [-2.67554741e-10 5.41237741e-10 -4.19515215e-10] [ 2.67554741e-10 5.41237741e-10 -4.19515215e-10] [-2.67554741e-10 -5.41237741e-10 -4.19515215e-10] [-2.67554741e-10 5.41237741e-10 4.19515215e-10] [ 2.67554741e-10 -5.41237741e-10 4.19515215e-10]] stress = [ 1.88356226e-11 3.36089956e-12 1.27025412e-11 0.00000000e+00 0.00000000e+00 -2.89733685e-34] energy per atom = -4.627440956396969 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0