element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B7C7D6_aP44_2_2i_7i_7i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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', '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', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2458', '1.5184147', '2.1996836', '84.0265', '83.2911', '76.651', '0.32682501', '0.21495054', '0.73895885', '0.31235387', '0.7254045', '0.72418624', '0.63594843', '0.58758582', '0.63070461', '0.64710674', '0.5820948', '0.78384372', '0.033486353', '0.8550161', '0.84377096', '0.99196618', '0.86885231', '0.64350784', '0.25001744', '0.75620793', '0.55134074', '0.25700892', '0.64749614', '0.98764036', '0.40701677', '0.81198777', '0.96251524', '0.17867919', '0.25443892', '0.84740743', '0.36600677', '0.71067946', '0.92585423', '0.16878936', '0.78164991', '0.63377007', '0.54836405', '0.61835841', '0.71134998', '0.56971221', '0.095522813', '0.73354784', '0.21674787', '0.77608159', '0.83156052', '0.2219342', '0.29641919', '0.63326621', '0.017919815', '0.39800555', '0.85130883', '0.21421155', '0.14714546', '0.9340849', '0.69047992', '0.055268947', '0.82363912', '0.3780188', '0.3359556', '0.55005816', '0.65671294', '0.031712886', '0.63752079', '0.97940723', '0.32506536', '0.62941476'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.32682501 0.21495054 0.73895885] [0.31235387 0.7254045 0.72418624] [0.63594843 0.58758582 0.63070461] [0.64710674 0.5820948 0.78384372] [0.03348635 0.8550161 0.84377096] [0.99196618 0.86885231 0.64350784] [0.25001744 0.75620793 0.55134074] [0.25700892 0.64749614 0.98764036] [0.40701677 0.81198777 0.96251524] [0.17867919 0.25443892 0.84740743] [0.36600677 0.71067946 0.92585423] [0.16878936 0.78164991 0.63377007] [0.54836405 0.61835841 0.71134998] [0.56971221 0.09552281 0.73354784] [0.21674787 0.77608159 0.83156052] [0.2219342 0.29641919 0.63326621] [0.01791981 0.39800555 0.85130883] [0.21421155 0.14714546 0.9340849 ] [0.69047992 0.05526895 0.82363912] [0.3780188 0.3359556 0.55005816] [0.65671294 0.03171289 0.63752079] [0.97940723 0.32506536 0.62941476]] spacegroup = 2 cell = [[5.2458, 0, 0], [1.8390438096326, 7.7500917385701, 0], [1.3480554632234, 0.91431813292489, 11.423554509428]] ========================================= Step Time Energy fmax BFGS: 0 22:03:05 -162.455772 16.6621 BFGS: 1 22:03:05 -169.395310 15.8859 BFGS: 2 22:03:06 -173.904151 7.3911 BFGS: 3 22:03:06 -179.405161 18.4768 BFGS: 4 22:03:06 -177.567700 19.8956 BFGS: 5 22:03:06 -179.382748 16.7939 BFGS: 6 22:03:06 -177.806607 17.2262 BFGS: 7 22:03:06 -179.774735 15.1570 BFGS: 8 22:03:06 -177.461266 15.4125 BFGS: 9 22:03:06 -180.287112 16.7100 BFGS: 10 22:03:06 -178.783135 21.7266 BFGS: 11 22:03:06 -180.918861 13.5713 BFGS: 12 22:03:07 -180.028570 14.2482 BFGS: 13 22:03:07 -181.484960 5.0016 BFGS: 14 22:03:07 -181.529377 7.4804 BFGS: 15 22:03:08 -181.948871 4.2503 BFGS: 16 22:03:09 -182.109257 2.9719 BFGS: 17 22:03:10 -182.208846 2.9192 BFGS: 18 22:03:12 -182.260296 3.9355 BFGS: 19 22:03:12 -182.384542 2.1100 BFGS: 20 22:03:13 -182.510322 4.8926 BFGS: 21 22:03:13 -182.618945 1.9080 BFGS: 22 22:03:14 -182.750365 2.1040 BFGS: 23 22:03:15 -182.920631 2.8392 BFGS: 24 22:03:15 -183.030673 3.8547 BFGS: 25 22:03:16 -183.227824 2.3476 BFGS: 26 22:03:18 -183.448315 2.0564 BFGS: 27 22:03:18 -183.595421 3.1951 BFGS: 28 22:03:19 -183.773726 5.0777 BFGS: 29 22:03:20 -183.851222 5.4554 BFGS: 30 22:03:21 -183.951038 6.0063 BFGS: 31 22:03:22 -184.063776 3.4721 BFGS: 32 22:03:23 -184.037911 7.6505 BFGS: 33 22:03:24 -184.258988 1.7069 BFGS: 34 22:03:25 -184.292349 2.0869 BFGS: 35 22:03:25 -184.363068 1.8294 BFGS: 36 22:03:26 -184.427197 1.1539 BFGS: 37 22:03:27 -184.492615 1.0591 BFGS: 38 22:03:28 -184.533280 0.9503 BFGS: 39 22:03:29 -184.560035 1.1570 BFGS: 40 22:03:30 -184.605089 0.9919 BFGS: 41 22:03:30 -184.663111 0.7836 BFGS: 42 22:03:31 -184.714607 0.6573 BFGS: 43 22:03:32 -184.759939 0.9710 BFGS: 44 22:03:33 -184.804605 1.2082 BFGS: 45 22:03:34 -184.854686 1.1859 BFGS: 46 22:03:35 -184.898639 0.8800 BFGS: 47 22:03:36 -184.937743 0.7467 BFGS: 48 22:03:36 -184.973654 0.5309 BFGS: 49 22:03:37 -184.994982 0.5748 BFGS: 50 22:03:37 -185.017165 0.5256 BFGS: 51 22:03:38 -185.036469 0.8982 BFGS: 52 22:03:39 -185.055373 0.4851 BFGS: 53 22:03:40 -185.073249 0.3606 BFGS: 54 22:03:41 -185.094811 0.4020 BFGS: 55 22:03:42 -185.111434 0.4508 BFGS: 56 22:03:42 -185.133128 0.5841 BFGS: 57 22:03:43 -185.149050 0.4167 BFGS: 58 22:03:44 -185.165013 0.5614 BFGS: 59 22:03:45 -185.169166 0.6000 BFGS: 60 22:03:46 -185.184650 0.5830 BFGS: 61 22:03:47 -185.193489 0.6969 BFGS: 62 22:03:47 -185.208749 0.4807 BFGS: 63 22:03:48 -185.225355 0.4829 BFGS: 64 22:03:49 -185.243812 0.4840 BFGS: 65 22:03:50 -185.262086 0.5089 BFGS: 66 22:03:50 -185.282188 0.4302 BFGS: 67 22:03:51 -185.297225 0.4716 BFGS: 68 22:03:52 -185.316443 0.5117 BFGS: 69 22:03:52 -185.332663 0.5535 BFGS: 70 22:03:53 -185.395332 0.5516 BFGS: 71 22:03:55 -185.417726 0.5044 BFGS: 72 22:03:55 -185.446042 0.7192 BFGS: 73 22:03:56 -185.469889 0.5658 BFGS: 74 22:03:57 -185.496613 0.4491 BFGS: 75 22:03:58 -185.555673 0.5105 BFGS: 76 22:03:58 -185.573666 0.5814 BFGS: 77 22:03:59 -185.597962 0.6663 BFGS: 78 22:04:00 -185.614858 0.6963 BFGS: 79 22:04:00 -185.637800 0.4597 BFGS: 80 22:04:01 -185.661522 0.6319 BFGS: 81 22:04:02 -185.676837 0.5651 BFGS: 82 22:04:02 -185.690339 0.4888 BFGS: 83 22:04:03 -185.700365 0.4572 BFGS: 84 22:04:04 -185.714433 0.4042 BFGS: 85 22:04:05 -185.721962 0.5097 BFGS: 86 22:04:06 -185.732838 0.4139 BFGS: 87 22:04:07 -185.752577 0.4582 BFGS: 88 22:04:08 -185.767648 0.6612 BFGS: 89 22:04:09 -185.781183 0.5883 BFGS: 90 22:04:10 -185.792027 0.6371 BFGS: 91 22:04:11 -185.808387 0.5888 BFGS: 92 22:04:12 -185.817885 0.5696 BFGS: 93 22:04:13 -185.830245 0.5447 BFGS: 94 22:04:14 -185.840566 0.5027 BFGS: 95 22:04:15 -185.850372 0.4728 BFGS: 96 22:04:16 -185.859050 0.4444 BFGS: 97 22:04:16 -185.869052 0.4011 BFGS: 98 22:04:18 -185.877087 0.3837 BFGS: 99 22:04:19 -185.885178 0.3844 BFGS: 100 22:04:20 -185.896612 0.3903 BFGS: 101 22:04:21 -185.905077 0.3917 BFGS: 102 22:04:21 -185.914212 0.3904 BFGS: 103 22:04:22 -185.923363 0.3893 BFGS: 104 22:04:23 -185.931485 0.3821 BFGS: 105 22:04:23 -185.940816 0.3724 BFGS: 106 22:04:24 -185.950088 0.3605 BFGS: 107 22:04:25 -185.959659 0.3565 BFGS: 108 22:04:26 -185.969780 0.3460 BFGS: 109 22:04:26 -185.980248 0.3368 BFGS: 110 22:04:27 -185.990109 0.3268 BFGS: 111 22:04:28 -186.001456 0.3173 BFGS: 112 22:04:29 -186.023530 0.3780 BFGS: 113 22:04:31 -186.038581 0.3497 BFGS: 114 22:04:33 -186.055706 0.3541 BFGS: 115 22:04:34 -186.068237 0.3567 BFGS: 116 22:04:35 -186.080936 0.3550 BFGS: 117 22:04:36 -186.096482 0.3534 BFGS: 118 22:04:37 -186.108616 0.3353 BFGS: 119 22:04:38 -186.119840 0.3287 BFGS: 120 22:04:39 -186.132010 0.3057 BFGS: 121 22:04:40 -186.144217 0.2980 BFGS: 122 22:04:42 -186.155842 0.2641 BFGS: 123 22:04:42 -186.170117 0.2444 BFGS: 124 22:04:43 -186.181746 0.2471 BFGS: 125 22:04:44 -186.193600 0.2517 BFGS: 126 22:04:45 -186.202862 0.2597 BFGS: 127 22:04:46 -186.215340 0.2611 BFGS: 128 22:04:46 -186.226702 0.2652 BFGS: 129 22:04:47 -186.237138 0.2661 BFGS: 130 22:04:48 -186.248103 0.2672 BFGS: 131 22:04:49 -186.260150 0.2667 BFGS: 132 22:04:50 -186.270251 0.2736 BFGS: 133 22:04:50 -186.283382 0.2801 BFGS: 134 22:04:51 -186.294622 0.2854 BFGS: 135 22:04:51 -186.306169 0.2899 BFGS: 136 22:04:52 -186.320350 0.2951 BFGS: 137 22:04:53 -186.329843 0.3421 BFGS: 138 22:04:53 -186.341871 0.3444 BFGS: 139 22:04:54 -186.352506 0.3451 BFGS: 140 22:04:55 -186.367106 0.3233 BFGS: 141 22:04:56 -186.380417 0.4954 BFGS: 142 22:04:57 -186.400195 0.3670 BFGS: 143 22:04:57 -186.421117 0.3969 BFGS: 144 22:04:58 -186.439036 0.4293 BFGS: 145 22:04:59 -186.456855 0.4148 BFGS: 146 22:04:59 -186.473607 0.4105 BFGS: 147 22:05:00 -186.487270 0.3524 BFGS: 148 22:05:01 -186.505882 0.3584 BFGS: 149 22:05:02 -186.523718 0.3633 BFGS: 150 22:05:03 -186.540040 0.3598 BFGS: 151 22:05:03 -186.557908 0.3955 BFGS: 152 22:05:04 -186.576554 0.4277 BFGS: 153 22:05:04 -186.598940 0.4601 BFGS: 154 22:05:05 -186.610812 0.3932 BFGS: 155 22:05:06 -186.628306 0.4159 BFGS: 156 22:05:06 -186.645515 0.5132 BFGS: 157 22:05:07 -186.665398 0.5287 BFGS: 158 22:05:07 -186.686395 0.5747 BFGS: 159 22:05:08 -186.709464 0.5966 BFGS: 160 22:05:08 -186.734203 0.5908 BFGS: 161 22:05:09 -186.758169 0.5688 BFGS: 162 22:05:10 -186.779603 0.5655 BFGS: 163 22:05:11 -186.811051 0.6592 BFGS: 164 22:05:11 -186.799309 0.6320 BFGS: 165 22:05:12 -186.819229 0.4804 BFGS: 166 22:05:12 -186.837496 0.6484 BFGS: 167 22:05:13 -186.875587 0.7176 BFGS: 168 22:05:14 -186.895386 0.4538 BFGS: 169 22:05:14 -186.913413 0.4364 BFGS: 170 22:05:15 -186.936829 0.8205 BFGS: 171 22:05:15 -186.955387 0.4562 BFGS: 172 22:05:16 -186.956747 0.5173 BFGS: 173 22:05:16 -186.968908 0.3447 BFGS: 174 22:05:16 -186.975586 0.3549 BFGS: 175 22:05:17 -186.981919 0.2996 BFGS: 176 22:05:17 -186.990546 0.4129 BFGS: 177 22:05:17 -186.997505 0.3488 BFGS: 178 22:05:18 -187.003370 0.3983 BFGS: 179 22:05:19 -187.009462 0.3010 BFGS: 180 22:05:19 -187.016597 0.3296 BFGS: 181 22:05:20 -187.024101 0.3714 BFGS: 182 22:05:20 -187.032437 0.4478 BFGS: 183 22:05:21 -187.041029 0.5046 BFGS: 184 22:05:21 -187.048974 0.5761 BFGS: 185 22:05:22 -187.054446 0.4057 BFGS: 186 22:05:23 -187.061132 0.3029 BFGS: 187 22:05:23 -187.067598 0.3116 BFGS: 188 22:05:24 -187.073972 0.3047 BFGS: 189 22:05:24 -187.077431 0.2573 BFGS: 190 22:05:25 -187.079758 0.2842 BFGS: 191 22:05:26 -187.084104 0.2720 BFGS: 192 22:05:27 -187.087391 0.2305 BFGS: 193 22:05:27 -187.142904 0.4039 BFGS: 194 22:05:28 -187.143859 0.4598 BFGS: 195 22:05:29 -187.146132 0.4366 BFGS: 196 22:05:30 -187.156369 0.2928 BFGS: 197 22:05:30 -187.160663 0.2867 BFGS: 198 22:05:31 -187.172641 0.2906 BFGS: 199 22:05:32 -187.176455 0.1909 BFGS: 200 22:05:32 -187.183329 0.1749 BFGS: 201 22:05:33 -187.187807 0.2126 BFGS: 202 22:05:33 -187.192173 0.2059 BFGS: 203 22:05:34 -187.194700 0.2479 BFGS: 204 22:05:35 -187.197487 0.2628 BFGS: 205 22:05:35 -187.201244 0.2647 BFGS: 206 22:05:36 -187.206183 0.2504 BFGS: 207 22:05:37 -187.215202 0.2182 BFGS: 208 22:05:37 -187.223180 0.1950 BFGS: 209 22:05:38 -187.227838 0.1301 BFGS: 210 22:05:39 -187.230680 0.2712 BFGS: 211 22:05:39 -187.228444 0.3272 BFGS: 212 22:05:40 -187.232586 0.1456 BFGS: 213 22:05:40 -187.234225 0.1031 BFGS: 214 22:05:41 -187.234221 0.2996 BFGS: 215 22:05:42 -187.235022 0.3299 BFGS: 216 22:05:42 -187.238438 0.1890 BFGS: 217 22:05:43 -187.240076 0.1862 BFGS: 218 22:05:44 -187.240097 0.3942 BFGS: 219 22:05:44 -187.241895 0.3977 BFGS: 220 22:05:45 -187.244884 0.3465 BFGS: 221 22:05:46 -187.248894 0.2093 BFGS: 222 22:05:46 -187.246212 0.3236 BFGS: 223 22:05:47 -187.249111 0.1950 BFGS: 224 22:05:47 -187.250699 0.1906 BFGS: 225 22:05:48 -187.254503 0.2865 BFGS: 226 22:05:49 -187.260452 0.2318 BFGS: 227 22:05:50 -187.264413 0.2148 BFGS: 228 22:05:50 -187.266242 0.2473 BFGS: 229 22:05:51 -187.269264 0.2251 BFGS: 230 22:05:52 -187.274912 0.2978 BFGS: 231 22:05:52 -187.275775 0.2662 BFGS: 232 22:05:53 -187.272342 0.2112 BFGS: 233 22:05:53 -187.275341 0.1346 BFGS: 234 22:05:54 -187.277984 0.2930 BFGS: 235 22:05:55 -187.276992 0.1298 BFGS: 236 22:05:56 -187.278513 0.1193 BFGS: 237 22:05:57 -187.277485 0.3115 BFGS: 238 22:05:58 -187.278952 0.1166 BFGS: 239 22:05:58 -187.279303 0.1099 BFGS: 240 22:05:59 -187.274060 0.2575 BFGS: 241 22:06:00 -187.277128 0.3083 BFGS: 242 22:06:00 -187.278668 0.1477 BFGS: 243 22:06:01 -187.279323 0.1126 BFGS: 244 22:06:02 -187.276993 0.2884 BFGS: 245 22:06:02 -187.282230 0.1764 BFGS: 246 22:06:03 -187.281224 0.0965 BFGS: 247 22:06:04 -187.281799 0.0954 BFGS: 248 22:06:04 -187.275554 0.2852 BFGS: 249 22:06:05 -187.281221 0.0999 BFGS: 250 22:06:06 -187.283994 0.1856 BFGS: 251 22:06:07 -187.281885 0.2849 BFGS: 252 22:06:08 -187.276922 0.3332 BFGS: 253 22:06:08 -187.283420 0.0944 BFGS: 254 22:06:09 -187.282756 0.1006 BFGS: 255 22:06:10 -187.281688 0.2845 BFGS: 256 22:06:10 -187.287066 0.1632 BFGS: 257 22:06:11 -187.282606 0.4037 BFGS: 258 22:06:11 -187.282181 0.1125 BFGS: 259 22:06:12 -187.287024 0.1379 BFGS: 260 22:06:12 -187.289108 0.1276 BFGS: 261 22:06:13 -187.289460 0.1289 BFGS: 262 22:06:14 -187.282949 0.1137 BFGS: 263 22:06:14 -187.283771 0.1176 BFGS: 264 22:06:15 -187.283634 0.2086 BFGS: 265 22:06:15 -187.290713 0.1409 BFGS: 266 22:06:16 -187.282951 0.1064 BFGS: 267 22:06:17 -187.285627 0.1131 BFGS: 268 22:06:18 -187.290044 0.1538 BFGS: 269 22:06:18 -187.289729 0.1226 BFGS: 270 22:06:19 -187.286510 0.1166 BFGS: 271 22:06:20 -187.284071 0.2614 BFGS: 272 22:06:20 -187.285335 0.1849 BFGS: 273 22:06:21 -187.291331 0.1735 BFGS: 274 22:06:22 -187.294347 0.1705 BFGS: 275 22:06:24 -187.295762 0.1550 BFGS: 276 22:06:24 -187.294368 0.2336 BFGS: 277 22:06:25 -187.294851 0.2189 BFGS: 278 22:06:26 -187.294289 0.1239 BFGS: 279 22:06:27 -187.294317 0.1110 BFGS: 280 22:06:28 -187.292615 0.2303 BFGS: 281 22:06:29 -187.295233 0.1180 BFGS: 282 22:06:29 -187.295536 0.0977 BFGS: 283 22:06:30 -187.296072 0.1027 BFGS: 284 22:06:31 -187.296614 0.1037 BFGS: 285 22:06:32 -187.294947 0.2673 BFGS: 286 22:06:33 -187.301765 0.2054 BFGS: 287 22:06:33 -187.291547 0.1145 BFGS: 288 22:06:34 -187.299376 0.1572 BFGS: 289 22:06:36 -187.298169 0.2070 BFGS: 290 22:06:36 -187.290031 0.2072 BFGS: 291 22:06:37 -187.298507 0.0835 BFGS: 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23:12:38 -187.342309 0.1689 BFGS: 6818 23:12:39 -187.341203 0.1654 BFGS: 6819 23:12:39 -187.343746 0.1663 BFGS: 6820 23:12:40 -187.344046 0.1658 BFGS: 6821 23:12:40 -187.337745 0.3968 BFGS: 6822 23:12:41 -187.337966 0.3924 BFGS: 6823 23:12:42 -187.343443 0.1669 BFGS: 6824 23:12:42 -187.338173 0.3882 BFGS: 6825 23:12:43 -187.341041 0.1644 BFGS: 6826 23:12:43 -187.342310 0.1689 BFGS: 6827 23:12:44 -187.341204 0.1654 BFGS: 6828 23:12:45 -187.343746 0.1664 BFGS: 6829 23:12:46 -187.344044 0.1658 BFGS: 6830 23:12:46 -187.337745 0.3968 BFGS: 6831 23:12:47 -187.337966 0.3924 BFGS: 6832 23:12:48 -187.343441 0.1669 BFGS: 6833 23:12:49 -187.338173 0.3882 BFGS: 6834 23:12:49 -187.341042 0.1644 BFGS: 6835 23:12:50 -187.342311 0.1689 BFGS: 6836 23:12:51 -187.341205 0.1654 BFGS: 6837 23:12:51 -187.343746 0.1664 BFGS: 6838 23:12:53 -187.344044 0.1658 BFGS: 6839 23:12:54 -187.337745 0.3967 BFGS: 6840 23:12:54 -187.337967 0.3924 BFGS: 6841 23:12:55 -187.343441 0.1669 BFGS: 6842 23:12:55 -187.338173 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23:13:12 -187.343445 0.1670 BFGS: 6869 23:13:12 -187.338174 0.3881 BFGS: 6870 23:13:13 -187.341043 0.1644 BFGS: 6871 23:13:14 -187.342316 0.1689 BFGS: 6872 23:13:15 -187.341205 0.1654 BFGS: 6873 23:13:15 -187.343746 0.1664 BFGS: 6874 23:13:16 -187.344044 0.1658 BFGS: 6875 23:13:16 -187.337748 0.3966 BFGS: 6876 23:13:17 -187.337969 0.3923 BFGS: 6877 23:13:18 -187.343444 0.1669 BFGS: 6878 23:13:19 -187.338175 0.3881 BFGS: 6879 23:13:19 -187.341043 0.1644 BFGS: 6880 23:13:20 -187.342318 0.1689 BFGS: 6881 23:13:21 -187.341206 0.1654 BFGS: 6882 23:13:21 -187.343746 0.1664 BFGS: 6883 23:13:22 -187.344044 0.1658 BFGS: 6884 23:13:23 -187.337749 0.3966 BFGS: 6885 23:13:23 -187.337970 0.3922 BFGS: 6886 23:13:24 -187.343444 0.1669 BFGS: 6887 23:13:25 -187.338176 0.3881 BFGS: 6888 23:13:26 -187.341044 0.1644 BFGS: 6889 23:13:27 -187.342320 0.1689 BFGS: 6890 23:13:27 -187.341206 0.1655 BFGS: 6891 23:13:28 -187.343746 0.1664 BFGS: 6892 23:13:28 -187.344043 0.1658 BFGS: 6893 23:13:29 -187.337750 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23:25:54 -187.343607 0.1673 BFGS: 7889 23:25:55 -187.344006 0.1665 BFGS: 7890 23:25:56 -187.337437 0.3854 BFGS: 7891 23:25:56 -187.337757 0.3871 BFGS: 7892 23:25:57 -187.343143 0.1683 BFGS: 7893 23:25:58 -187.338054 0.3878 BFGS: 7894 23:25:59 -187.338269 0.3881 BFGS: 7895 23:25:59 -187.344330 0.1705 BFGS: 7896 23:26:00 -187.341235 0.1661 BFGS: 7897 23:26:01 -187.346334 0.1686 BFGS: 7898 23:26:02 -187.343995 0.1665 BFGS: 7899 23:26:02 -187.340166 0.1285 BFGS: 7900 23:26:03 -187.337754 0.3869 BFGS: 7901 23:26:04 -187.343193 0.1682 BFGS: 7902 23:26:05 -187.338049 0.3876 BFGS: 7903 23:26:06 -187.338261 0.3880 BFGS: 7904 23:26:07 -187.344348 0.1698 BFGS: 7905 23:26:08 -187.341229 0.1660 BFGS: 7906 23:26:09 -187.346353 0.1684 BFGS: 7907 23:26:09 -187.344014 0.1665 BFGS: 7908 23:26:10 -187.340156 0.1285 BFGS: 7909 23:26:11 -187.340482 0.1265 BFGS: 7910 23:26:12 -187.343088 0.1685 BFGS: 7911 23:26:13 -187.338052 0.3871 BFGS: 7912 23:26:13 -187.338272 0.3877 BFGS: 7913 23:26:14 -187.344266 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23:31:06 -187.346819 0.1692 BFGS: 8297 23:31:07 -187.337726 0.3952 BFGS: 8298 23:31:08 -187.337958 0.3932 BFGS: 8299 23:31:09 -187.346178 0.1717 BFGS: 8300 23:31:10 -187.338173 0.3912 BFGS: 8301 23:31:11 -187.341048 0.1648 BFGS: 8302 23:31:11 -187.345052 0.1774 BFGS: 8303 23:31:12 -187.343951 0.1722 BFGS: 8304 23:31:13 -187.346517 0.1706 BFGS: 8305 23:31:14 -187.346820 0.1692 BFGS: 8306 23:31:14 -187.337732 0.3949 BFGS: 8307 23:31:15 -187.337962 0.3930 BFGS: 8308 23:31:16 -187.346185 0.1715 BFGS: 8309 23:31:17 -187.338176 0.3911 BFGS: 8310 23:31:18 -187.343785 0.1691 BFGS: 8311 23:31:18 -187.345041 0.1783 BFGS: 8312 23:31:19 -187.343952 0.1724 BFGS: 8313 23:31:19 -187.346514 0.1709 BFGS: 8314 23:31:20 -187.346818 0.1694 BFGS: 8315 23:31:21 -187.337730 0.3952 BFGS: 8316 23:31:22 -187.337960 0.3932 BFGS: 8317 23:31:22 -187.346181 0.1719 BFGS: 8318 23:31:24 -187.338175 0.3911 BFGS: 8319 23:31:24 -187.343785 0.1691 BFGS: 8320 23:31:25 -187.345032 0.1787 BFGS: 8321 23:31:26 -187.343952 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23:33:33 -187.345042 0.1802 BFGS: 8501 23:33:34 -187.343951 0.1734 BFGS: 8502 23:33:35 -187.346521 0.1720 BFGS: 8503 23:33:35 -187.346826 0.1704 BFGS: 8504 23:33:36 -187.337724 0.3950 BFGS: 8505 23:33:37 -187.337957 0.3927 BFGS: 8506 23:33:37 -187.346183 0.1730 BFGS: 8507 23:33:38 -187.338172 0.3905 BFGS: 8508 23:33:39 -187.343783 0.1698 BFGS: 8509 23:33:40 -187.345037 0.1803 BFGS: 8510 23:33:41 -187.343951 0.1734 BFGS: 8511 23:33:42 -187.346521 0.1720 BFGS: 8512 23:33:43 -187.346827 0.1704 BFGS: 8513 23:33:43 -187.337721 0.3950 BFGS: 8514 23:33:43 -187.337955 0.3927 BFGS: 8515 23:33:45 -187.346181 0.1730 BFGS: 8516 23:33:45 -187.338171 0.3905 BFGS: 8517 23:33:46 -187.341047 0.1647 BFGS: 8518 23:33:46 -187.345052 0.1790 BFGS: 8519 23:33:47 -187.343951 0.1732 BFGS: 8520 23:33:48 -187.346524 0.1718 BFGS: 8521 23:33:48 -187.346828 0.1703 BFGS: 8522 23:33:49 -187.337727 0.3946 BFGS: 8523 23:33:50 -187.337959 0.3925 BFGS: 8524 23:33:51 -187.346187 0.1727 BFGS: 8525 23:33:51 -187.338174 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23:35:18 -187.345022 0.1807 BFGS: 8654 23:35:19 -187.343950 0.1738 BFGS: 8655 23:35:19 -187.346523 0.1723 BFGS: 8656 23:35:21 -187.346832 0.1707 BFGS: 8657 23:35:21 -187.337710 0.3946 BFGS: 8658 23:35:22 -187.337948 0.3923 BFGS: 8659 23:35:23 -187.346179 0.1735 BFGS: 8660 23:35:24 -187.338167 0.3900 BFGS: 8661 23:35:24 -187.343780 0.1703 BFGS: 8662 23:35:25 -187.345020 0.1806 BFGS: 8663 23:35:25 -187.343950 0.1738 BFGS: 8664 23:35:26 -187.346523 0.1723 BFGS: 8665 23:35:26 -187.346832 0.1707 BFGS: 8666 23:35:27 -187.337709 0.3945 BFGS: 8667 23:35:28 -187.337947 0.3923 BFGS: 8668 23:35:28 -187.346178 0.1735 BFGS: 8669 23:35:29 -187.338167 0.3900 BFGS: 8670 23:35:29 -187.343779 0.1703 BFGS: 8671 23:35:30 -187.345017 0.1806 BFGS: 8672 23:35:31 -187.343950 0.1738 BFGS: 8673 23:35:31 -187.346523 0.1723 BFGS: 8674 23:35:32 -187.346833 0.1707 BFGS: 8675 23:35:32 -187.337708 0.3945 BFGS: 8676 23:35:33 -187.337946 0.3923 BFGS: 8677 23:35:34 -187.346177 0.1735 BFGS: 8678 23:35:34 -187.338166 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23:35:50 -187.346175 0.1735 BFGS: 8705 23:35:51 -187.338165 0.3899 BFGS: 8706 23:35:51 -187.343778 0.1703 BFGS: 8707 23:35:52 -187.345010 0.1805 BFGS: 8708 23:35:52 -187.343949 0.1738 BFGS: 8709 23:35:52 -187.346523 0.1723 BFGS: 8710 23:35:53 -187.346834 0.1708 BFGS: 8711 23:35:54 -187.337703 0.3944 BFGS: 8712 23:35:54 -187.337943 0.3921 BFGS: 8713 23:35:55 -187.346174 0.1735 BFGS: 8714 23:35:55 -187.338164 0.3899 BFGS: 8715 23:35:56 -187.343778 0.1704 BFGS: 8716 23:35:56 -187.345008 0.1805 BFGS: 8717 23:35:57 -187.343949 0.1739 BFGS: 8718 23:35:57 -187.346523 0.1723 BFGS: 8719 23:35:57 -187.346834 0.1708 BFGS: 8720 23:35:58 -187.337703 0.3943 BFGS: 8721 23:35:59 -187.337943 0.3921 BFGS: 8722 23:36:00 -187.346173 0.1735 BFGS: 8723 23:36:00 -187.338164 0.3899 BFGS: 8724 23:36:01 -187.343778 0.1704 BFGS: 8725 23:36:02 -187.345007 0.1805 BFGS: 8726 23:36:02 -187.343949 0.1739 BFGS: 8727 23:36:03 -187.346523 0.1723 BFGS: 8728 23:36:04 -187.346834 0.1708 BFGS: 8729 23:36:04 -187.337703 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23:37:20 -187.346166 0.1735 BFGS: 8858 23:37:20 -187.338161 0.3896 BFGS: 8859 23:37:21 -187.343776 0.1707 BFGS: 8860 23:37:22 -187.344993 0.1803 BFGS: 8861 23:37:22 -187.343949 0.1740 BFGS: 8862 23:37:22 -187.346522 0.1724 BFGS: 8863 23:37:23 -187.346836 0.1709 BFGS: 8864 23:37:23 -187.337694 0.3939 BFGS: 8865 23:37:24 -187.337938 0.3917 BFGS: 8866 23:37:25 -187.346166 0.1735 BFGS: 8867 23:37:26 -187.338161 0.3896 BFGS: 8868 23:37:26 -187.343776 0.1707 BFGS: 8869 23:37:27 -187.344992 0.1803 BFGS: 8870 23:37:27 -187.343949 0.1740 BFGS: 8871 23:37:28 -187.346522 0.1724 BFGS: 8872 23:37:28 -187.346836 0.1709 BFGS: 8873 23:37:29 -187.337694 0.3938 BFGS: 8874 23:37:30 -187.337938 0.3917 BFGS: 8875 23:37:30 -187.346166 0.1735 BFGS: 8876 23:37:31 -187.338161 0.3896 BFGS: 8877 23:37:32 -187.343776 0.1708 BFGS: 8878 23:37:32 -187.344992 0.1803 BFGS: 8879 23:37:33 -187.343949 0.1740 BFGS: 8880 23:37:33 -187.346522 0.1724 BFGS: 8881 23:37:34 -187.346837 0.1709 BFGS: 8882 23:37:34 -187.337694 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23:45:36 -187.340934 0.1240 BFGS: 9674 23:45:36 -187.343795 0.1725 BFGS: 9675 23:45:37 -187.345166 0.1797 BFGS: 9676 23:45:38 -187.343953 0.1751 BFGS: 9677 23:45:38 -187.346549 0.1733 BFGS: 9678 23:45:39 -187.346837 0.1720 BFGS: 9679 23:45:39 -187.337778 0.3918 BFGS: 9680 23:45:40 -187.337997 0.3900 BFGS: 9681 23:45:40 -187.346225 0.1741 BFGS: 9682 23:45:41 -187.340933 0.1240 BFGS: 9683 23:45:41 -187.343794 0.1725 BFGS: 9684 23:45:42 -187.345171 0.1796 BFGS: 9685 23:45:42 -187.343953 0.1751 BFGS: 9686 23:45:43 -187.346551 0.1733 BFGS: 9687 23:45:43 -187.346839 0.1720 BFGS: 9688 23:45:44 -187.337778 0.3917 BFGS: 9689 23:45:45 -187.337999 0.3900 BFGS: 9690 23:45:45 -187.346222 0.1741 BFGS: 9691 23:45:46 -187.340935 0.1240 BFGS: 9692 23:45:47 -187.343796 0.1725 BFGS: 9693 23:45:47 -187.345171 0.1796 BFGS: 9694 23:45:48 -187.343954 0.1751 BFGS: 9695 23:45:48 -187.346549 0.1733 BFGS: 9696 23:45:49 -187.346836 0.1720 BFGS: 9697 23:45:49 -187.337781 0.3917 BFGS: 9698 23:45:50 -187.337999 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23:46:33 -187.343954 0.1752 BFGS: 9776 23:46:34 -187.346556 0.1735 BFGS: 9777 23:46:35 -187.346838 0.1722 BFGS: 9778 23:46:36 -187.337791 0.3921 BFGS: 9779 23:46:36 -187.338007 0.3901 BFGS: 9780 23:46:37 -187.346236 0.1745 BFGS: 9781 23:46:37 -187.340940 0.1240 BFGS: 9782 23:46:38 -187.343798 0.1726 BFGS: 9783 23:46:38 -187.345198 0.1801 BFGS: 9784 23:46:39 -187.343953 0.1753 BFGS: 9785 23:46:39 -187.346554 0.1735 BFGS: 9786 23:46:40 -187.346838 0.1722 BFGS: 9787 23:46:40 -187.337792 0.3919 BFGS: 9788 23:46:41 -187.338008 0.3900 BFGS: 9789 23:46:41 -187.346236 0.1744 BFGS: 9790 23:46:42 -187.340940 0.1240 BFGS: 9791 23:46:43 -187.343798 0.1726 BFGS: 9792 23:46:43 -187.345201 0.1800 BFGS: 9793 23:46:44 -187.343954 0.1753 BFGS: 9794 23:46:44 -187.346555 0.1735 BFGS: 9795 23:46:45 -187.346838 0.1722 BFGS: 9796 23:46:45 -187.337793 0.3918 BFGS: 9797 23:46:46 -187.338009 0.3900 BFGS: 9798 23:46:46 -187.346236 0.1744 BFGS: 9799 23:46:47 -187.340941 0.1239 BFGS: 9800 23:46:47 -187.343798 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23:47:01 -187.340943 0.1239 BFGS: 9827 23:47:01 -187.343799 0.1727 BFGS: 9828 23:47:01 -187.345213 0.1801 BFGS: 9829 23:47:01 -187.343954 0.1753 BFGS: 9830 23:47:01 -187.346557 0.1736 BFGS: 9831 23:47:01 -187.346838 0.1722 BFGS: 9832 23:47:02 -187.337799 0.3918 BFGS: 9833 23:47:02 -187.338013 0.3900 BFGS: 9834 23:47:03 -187.346241 0.1744 BFGS: 9835 23:47:03 -187.340944 0.1239 BFGS: 9836 23:47:04 -187.343800 0.1727 BFGS: 9837 23:47:05 -187.345216 0.1801 BFGS: 9838 23:47:06 -187.343954 0.1753 BFGS: 9839 23:47:06 -187.346557 0.1736 BFGS: 9840 23:47:07 -187.346838 0.1723 BFGS: 9841 23:47:07 -187.337800 0.3919 BFGS: 9842 23:47:08 -187.338013 0.3900 BFGS: 9843 23:47:09 -187.346243 0.1744 BFGS: 9844 23:47:09 -187.340944 0.1239 BFGS: 9845 23:47:10 -187.343800 0.1727 BFGS: 9846 23:47:11 -187.345223 0.1803 BFGS: 9847 23:47:11 -187.343954 0.1754 BFGS: 9848 23:47:12 -187.346559 0.1736 BFGS: 9849 23:47:12 -187.346839 0.1723 BFGS: 9850 23:47:13 -187.337801 0.3919 BFGS: 9851 23:47:13 -187.338015 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23:47:54 -187.343955 0.1755 BFGS: 9929 23:47:54 -187.346562 0.1738 BFGS: 9930 23:47:55 -187.346838 0.1725 BFGS: 9931 23:47:55 -187.337813 0.3920 BFGS: 9932 23:47:56 -187.338022 0.3900 BFGS: 9933 23:47:56 -187.346253 0.1748 BFGS: 9934 23:47:56 -187.340950 0.1239 BFGS: 9935 23:47:56 -187.343803 0.1729 BFGS: 9936 23:47:57 -187.345247 0.1807 BFGS: 9937 23:47:57 -187.343954 0.1755 BFGS: 9938 23:47:58 -187.346562 0.1739 BFGS: 9939 23:47:58 -187.346838 0.1725 BFGS: 9940 23:47:59 -187.337815 0.3919 BFGS: 9941 23:47:59 -187.338023 0.3900 BFGS: 9942 23:48:00 -187.346255 0.1748 BFGS: 9943 23:48:00 -187.340951 0.1239 BFGS: 9944 23:48:01 -187.343803 0.1729 BFGS: 9945 23:48:01 -187.345250 0.1807 BFGS: 9946 23:48:01 -187.343955 0.1756 BFGS: 9947 23:48:02 -187.346563 0.1739 BFGS: 9948 23:48:03 -187.346838 0.1725 BFGS: 9949 23:48:03 -187.337816 0.3919 BFGS: 9950 23:48:04 -187.338025 0.3900 BFGS: 9951 23:48:05 -187.346254 0.1748 BFGS: 9952 23:48:05 -187.340952 0.1239 BFGS: 9953 23:48:06 -187.343804 0.1729 BFGS: 9954 23:48:06 -187.345253 0.1808 BFGS: 9955 23:48:07 -187.343955 0.1756 BFGS: 9956 23:48:08 -187.346563 0.1739 BFGS: 9957 23:48:08 -187.346837 0.1725 BFGS: 9958 23:48:09 -187.337817 0.3920 BFGS: 9959 23:48:09 -187.338025 0.3900 BFGS: 9960 23:48:10 -187.346256 0.1748 BFGS: 9961 23:48:11 -187.340952 0.1239 BFGS: 9962 23:48:11 -187.343804 0.1729 BFGS: 9963 23:48:12 -187.345256 0.1808 BFGS: 9964 23:48:13 -187.343954 0.1756 BFGS: 9965 23:48:13 -187.346563 0.1739 BFGS: 9966 23:48:14 -187.346838 0.1726 BFGS: 9967 23:48:14 -187.337819 0.3920 BFGS: 9968 23:48:15 -187.338026 0.3900 BFGS: 9969 23:48:16 -187.346256 0.1749 BFGS: 9970 23:48:17 -187.340953 0.1239 BFGS: 9971 23:48:17 -187.343804 0.1729 BFGS: 9972 23:48:17 -187.345258 0.1809 BFGS: 9973 23:48:18 -187.343955 0.1756 BFGS: 9974 23:48:18 -187.346563 0.1740 BFGS: 9975 23:48:18 -187.346837 0.1726 BFGS: 9976 23:48:19 -187.337820 0.3920 BFGS: 9977 23:48:19 -187.338027 0.3900 BFGS: 9978 23:48:20 -187.346258 0.1749 BFGS: 9979 23:48:20 -187.340953 0.1239 BFGS: 9980 23:48:21 -187.343805 0.1729 BFGS: 9981 23:48:22 -187.345260 0.1809 BFGS: 9982 23:48:22 -187.343955 0.1757 BFGS: 9983 23:48:23 -187.346564 0.1740 BFGS: 9984 23:48:23 -187.346838 0.1726 BFGS: 9985 23:48:24 -187.337821 0.3920 BFGS: 9986 23:48:24 -187.338028 0.3900 BFGS: 9987 23:48:25 -187.346259 0.1749 BFGS: 9988 23:48:25 -187.340954 0.1239 BFGS: 9989 23:48:26 -187.343805 0.1729 BFGS: 9990 23:48:26 -187.345263 0.1810 BFGS: 9991 23:48:27 -187.343955 0.1757 BFGS: 9992 23:48:28 -187.346564 0.1740 BFGS: 9993 23:48:29 -187.346838 0.1726 BFGS: 9994 23:48:29 -187.337822 0.3920 BFGS: 9995 23:48:30 -187.338029 0.3900 BFGS: 9996 23:48:31 -187.346260 0.1749 BFGS: 9997 23:48:31 -187.340954 0.1239 BFGS: 9998 23:48:32 -187.343805 0.1730 BFGS: 9999 23:48:33 -187.345266 0.1810 BFGS: 10000 23:48:34 -187.343955 0.1757 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.15257129750916143 eV/Angstrom Maximum stress component: 0.0021563647020467185 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.31600332 0.21268157 0.74078631] [0.68399668 0.78731843 0.25921369] [0.29371684 0.71340973 0.70980756] [0.70628316 0.28659027 0.29019244] [0.65065 0.61650974 0.61223465] [0.34935 0.38349026 0.38776535] [0.63534199 0.53786436 0.78082423] [0.36465801 0.46213564 0.21917577] [0.91673023 0.85691588 0.82077431] [0.08326977 0.14308412 0.17922569] [0.93893272 0.89216941 0.64110084] [0.06106728 0.10783059 0.35889916] [0.2865219 0.80727396 0.53036117] [0.7134781 0.19272604 0.46963883] [0.18376479 0.64476985 0.00169009] [0.81623521 0.35523015 0.99830991] [0.35404663 0.86289216 0.95964528] [0.64595337 0.13710784 0.04035472] [0.14753105 0.25882366 0.85511665] [0.85246895 0.74117634 0.14488335] [0.30024019 0.72190796 0.93750135] [0.69975981 0.27809204 0.06249865] [0.18280128 0.810484 0.61382165] [0.81719872 0.189516 0.38617835] [0.55340571 0.61285184 0.70338435] [0.44659429 0.38714816 0.29661565] [0.5634303 0.08369253 0.73925357] [0.4365697 0.91630747 0.26074643] [0.13773537 0.72107019 0.81377262] [0.86226463 0.27892981 0.18622738] [0.22254351 0.3012132 0.61961698] [0.77745649 0.6987868 0.38038302] [0.91431004 0.37798297 0.8595814 ] [0.08568996 0.62201703 0.1404186 ] [0.24505329 0.17132874 0.952878 ] [0.75494671 0.82867126 0.047122 ] [0.66202178 0.99581527 0.84263562] [0.33797822 0.00418473 0.15736438] [0.3906175 0.29675555 0.52943846] [0.6093825 0.70324445 0.47056154] [0.69421522 0.04579878 0.62825971] [0.30578478 0.95420122 0.37174029] [0.97413129 0.38155428 0.61205618] [0.02586871 0.61844572 0.38794382]] cellpar = Cell([[4.929000207901498, -0.4941874821248705, -0.9420701587099434], [1.6623595754134075, 6.6039994395388915, -0.7777929683372538], [0.9995383854257579, -0.9098611908368202, 10.325585713904562]]) forces = [[ 1.22806021e-03 -4.04421984e-04 -1.83167494e-03] [-1.22806021e-03 4.04421984e-04 1.83167494e-03] [ 3.60468191e-03 4.58592002e-03 1.21619398e-02] [-3.60468191e-03 -4.58592002e-03 -1.21619398e-02] [-4.25500808e-03 1.91686952e-03 3.48149762e-03] [ 4.25500808e-03 -1.91686952e-03 -3.48149762e-03] [-4.18435486e-03 4.09264964e-03 -1.62200823e-03] [ 4.18435486e-03 -4.09264964e-03 1.62200823e-03] [-3.71836577e-05 2.19901142e-04 1.49305787e-04] [ 3.71836577e-05 -2.19901142e-04 -1.49305787e-04] [ 1.23969141e-03 -1.52455132e-03 1.03722748e-03] [-1.23969141e-03 1.52455132e-03 -1.03722748e-03] [ 3.71132612e-04 -3.21241176e-03 7.84648871e-03] [-3.71132612e-04 3.21241176e-03 -7.84648871e-03] [-3.95295853e-04 -3.18209368e-04 5.89036690e-04] [ 3.95295853e-04 3.18209368e-04 -5.89036690e-04] [ 4.22462634e-04 6.00359496e-04 1.11293634e-05] [-4.22462634e-04 -6.00359496e-04 -1.11293634e-05] [-1.71152739e-04 -1.29945792e-03 5.46544096e-03] [ 1.71152739e-04 1.29945792e-03 -5.46544096e-03] [ 4.54356873e-02 8.06670799e-03 -1.46938646e-02] [-4.54356873e-02 -8.06670799e-03 1.46938646e-02] [ 5.24230506e-02 -1.01849099e-01 1.06097931e-01] [-5.24230506e-02 1.01849099e-01 -1.06097931e-01] [-1.36752202e-01 9.74115758e-02 2.93190268e-02] [ 1.36752202e-01 -9.74115758e-02 -2.93190268e-02] [ 2.94227408e-03 -2.77075499e-03 1.52389693e-03] [-2.94227408e-03 2.77075499e-03 -1.52389693e-03] [ 7.90352413e-02 -5.13907081e-03 -1.52571298e-01] [-7.90352413e-02 5.13907081e-03 1.52571298e-01] [-8.17722912e-04 2.28716340e-03 -3.04373424e-03] [ 8.17722912e-04 -2.28716340e-03 3.04373424e-03] [-3.39606580e-03 3.33936408e-03 5.85011482e-04] [ 3.39606580e-03 -3.33936408e-03 -5.85011482e-04] [ 4.64637163e-02 6.37445175e-03 1.25191525e-02] [-4.64637163e-02 -6.37445175e-03 -1.25191525e-02] [ 4.22323383e-02 2.75350362e-02 1.38339731e-02] [-4.22323383e-02 -2.75350362e-02 -1.38339731e-02] [ 1.06334823e-03 9.93928193e-04 -1.96323985e-03] [-1.06334823e-03 -9.93928193e-04 1.96323985e-03] [ 7.96581063e-04 1.59391703e-04 -1.53266622e-03] [-7.96581063e-04 -1.59391703e-04 1.53266622e-03] [-4.66703187e-02 -3.84351855e-02 -1.97078780e-02] [ 4.66703187e-02 3.84351855e-02 1.97078780e-02]] stress = [ 0.0009484 0.00028881 0.00215636 -0.00055106 -0.00041921 -0.00156284] energy per atom = -4.191426661645433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0