element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C6D4_aP68_2_2i_12i_12i_8i 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', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8659', '1.0170284', '0.86466516', '112.5868', '114.0006', '81.9761', '0.16197458', '0.56989485', '0.02030116', '0.46741604', '0.8916705', '0.1468244', '0.18376126', '0.76254324', '0.23755896', '0.061699301', '0.73040189', '0.92200253', '0.06790307', '0.56457333', '0.75420794', '0.24429926', '0.60769778', '0.29561751', '0.23251173', '0.38245551', '0.071891558', '0.15524134', '0.36035572', '0.83968213', '0.31194986', '0.03610284', '0.066744132', '0.28597545', '0.86072497', '0.90449449', '0.64091787', '0.96082036', '0.39871491', '0.49986012', '0.085419203', '0.36297445', '0.58456634', '0.71803289', '0.19575704', '0.45624767', '0.6803158', '0.97196696', '0.31372825', '0.46844672', '0.43850557', '0.099311451', '0.62765803', '0.88970501', '0.19887254', '0.65329106', '0.19760895', '0.19098275', '0.4286462', '0.97405271', '0.34701246', '0.93250035', '0.030014009', '0.54256095', '0.98679441', '0.31407806', '0.51518771', '0.75573042', '0.096476466', '0.34482021', '0.32445443', '0.39273899', '0.34678542', '0.54948164', '0.62272439', '0.044295107', '0.00014683769', '0.25557047', '0.052063891', '0.22428093', '0.48294521', '0.98639982', '0.13540661', '0.30179682', '0.025751288', '0.35527282', '0.5080877', '0.12212553', '0.1799451', '0.61236595', '0.9622411', '0.91271205', '0.10487685', '0.17234309', '0.9685906', '0.34653559', '0.33843176', '0.68195001', '0.65248796', '0.37621927', '0.49904852', '0.74552219', '0.30142514', '0.2596397', '0.22073605', '0.41294124', '0.26220327', '0.50336177'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[1.6197458e-01 5.6989485e-01 2.0301160e-02] [4.6741604e-01 8.9167050e-01 1.4682440e-01] [1.8376126e-01 7.6254324e-01 2.3755896e-01] [6.1699301e-02 7.3040189e-01 9.2200253e-01] [6.7903070e-02 5.6457333e-01 7.5420794e-01] [2.4429926e-01 6.0769778e-01 2.9561751e-01] [2.3251173e-01 3.8245551e-01 7.1891558e-02] [1.5524134e-01 3.6035572e-01 8.3968213e-01] [3.1194986e-01 3.6102840e-02 6.6744132e-02] [2.8597545e-01 8.6072497e-01 9.0449449e-01] [6.4091787e-01 9.6082036e-01 3.9871491e-01] [4.9986012e-01 8.5419203e-02 3.6297445e-01] [5.8456634e-01 7.1803289e-01 1.9575704e-01] [4.5624767e-01 6.8031580e-01 9.7196696e-01] [3.1372825e-01 4.6844672e-01 4.3850557e-01] [9.9311451e-02 6.2765803e-01 8.8970501e-01] [1.9887254e-01 6.5329106e-01 1.9760895e-01] [1.9098275e-01 4.2864620e-01 9.7405271e-01] [3.4701246e-01 9.3250035e-01 3.0014009e-02] [5.4256095e-01 9.8679441e-01 3.1407806e-01] [5.1518771e-01 7.5573042e-01 9.6476466e-02] [3.4482021e-01 3.2445443e-01 3.9273899e-01] [3.4678542e-01 5.4948164e-01 6.2272439e-01] [4.4295107e-02 1.4683769e-04 2.5557047e-01] [5.2063891e-02 2.2428093e-01 4.8294521e-01] [9.8639982e-01 1.3540661e-01 3.0179682e-01] [2.5751288e-02 3.5527282e-01 5.0808770e-01] [1.2212553e-01 1.7994510e-01 6.1236595e-01] [9.6224110e-01 9.1271205e-01 1.0487685e-01] [1.7234309e-01 9.6859060e-01 3.4653559e-01] [3.3843176e-01 6.8195001e-01 6.5248796e-01] [3.7621927e-01 4.9904852e-01 7.4552219e-01] [3.0142514e-01 2.5963970e-01 2.2073605e-01] [4.1294124e-01 2.6220327e-01 5.0336177e-01]] spacegroup = 2 cell = [[9.8659, 0, 0], [1.4005936010743, 9.9356674045899, 0], [-3.46982989091, -2.8197590079361, 7.265127814107]] ========================================= Step Time Energy fmax BFGS: 0 15:13:33 -250.717713 13.9478 BFGS: 1 15:13:33 -254.817969 7.2177 BFGS: 2 15:13:33 -258.801781 7.1901 BFGS: 3 15:13:33 -266.490158 23.8383 BFGS: 4 15:13:33 -266.165702 19.3705 BFGS: 5 15:13:34 -266.283383 15.1848 BFGS: 6 15:13:34 -269.857499 20.0258 BFGS: 7 15:13:35 -269.269446 27.4867 BFGS: 8 15:13:35 -267.724902 25.5736 BFGS: 9 15:13:35 -267.047221 10.7241 BFGS: 10 15:13:35 -271.084638 19.2496 BFGS: 11 15:13:36 -267.812026 32.3883 BFGS: 12 15:13:36 -270.597544 10.4772 BFGS: 13 15:13:37 -271.727675 5.1054 BFGS: 14 15:13:38 -272.194403 5.8554 BFGS: 15 15:13:39 -272.014224 17.5440 BFGS: 16 15:13:40 -272.635300 3.8046 BFGS: 17 15:13:41 -272.722744 3.7788 BFGS: 18 15:13:41 -272.896874 2.5938 BFGS: 19 15:13:43 -272.957102 7.0462 BFGS: 20 15:13:44 -273.052981 2.1189 BFGS: 21 15:13:45 -273.183482 2.4426 BFGS: 22 15:13:46 -273.453895 2.5637 BFGS: 23 15:13:47 -273.651139 2.6414 BFGS: 24 15:13:49 -273.901425 3.0017 BFGS: 25 15:13:49 -274.221970 2.9471 BFGS: 26 15:13:50 -274.544875 2.4453 BFGS: 27 15:13:51 -274.759195 2.6353 BFGS: 28 15:13:53 -274.803293 5.1844 BFGS: 29 15:13:54 -275.108066 2.9347 BFGS: 30 15:13:55 -275.273967 1.6019 BFGS: 31 15:13:56 -275.431891 1.8400 BFGS: 32 15:13:57 -275.663325 2.6600 BFGS: 33 15:13:58 -275.885666 1.6861 BFGS: 34 15:14:00 -275.960162 2.6910 BFGS: 35 15:14:01 -276.134777 2.0513 BFGS: 36 15:14:01 -276.060156 4.3328 BFGS: 37 15:14:02 -276.305249 0.9024 BFGS: 38 15:14:03 -276.329448 2.5196 BFGS: 39 15:14:04 -276.467108 1.5979 BFGS: 40 15:14:05 -276.463766 2.9306 BFGS: 41 15:14:06 -276.622288 0.8565 BFGS: 42 15:14:07 -276.720342 1.1683 BFGS: 43 15:14:08 -276.820802 1.0030 BFGS: 44 15:14:09 -276.914493 1.2113 BFGS: 45 15:14:10 -277.004144 1.0323 BFGS: 46 15:14:11 -277.087848 1.1534 BFGS: 47 15:14:13 -277.151710 0.9853 BFGS: 48 15:14:13 -277.222536 1.3265 BFGS: 49 15:14:15 -277.280009 1.0434 BFGS: 50 15:14:15 -277.347205 0.9636 BFGS: 51 15:14:17 -277.449613 1.0337 BFGS: 52 15:14:18 -277.509182 0.9933 BFGS: 53 15:14:19 -277.571701 0.9871 BFGS: 54 15:14:20 -277.633540 0.9759 BFGS: 55 15:14:21 -277.689215 0.9451 BFGS: 56 15:14:22 -277.744719 0.8424 BFGS: 57 15:14:23 -277.801370 0.7193 BFGS: 58 15:14:24 -277.853642 0.6015 BFGS: 59 15:14:25 -277.899918 0.4862 BFGS: 60 15:14:26 -277.950216 0.4332 BFGS: 61 15:14:27 -277.990300 0.4235 BFGS: 62 15:14:28 -278.031941 0.4897 BFGS: 63 15:14:29 -278.070884 0.5685 BFGS: 64 15:14:30 -278.116442 0.6452 BFGS: 65 15:14:31 -278.140821 0.7851 BFGS: 66 15:14:32 -278.184767 0.8516 BFGS: 67 15:14:33 -278.223851 0.7996 BFGS: 68 15:14:34 -278.298826 0.7958 BFGS: 69 15:14:34 -278.331137 0.6785 BFGS: 70 15:14:35 -278.369414 0.3889 BFGS: 71 15:14:36 -278.397418 0.6147 BFGS: 72 15:14:37 -278.440016 0.3992 BFGS: 73 15:14:38 -278.477711 0.6978 BFGS: 74 15:14:38 -278.510423 0.6293 BFGS: 75 15:14:39 -278.548781 0.7505 BFGS: 76 15:14:41 -278.596260 0.7396 BFGS: 77 15:14:42 -278.640249 0.6364 BFGS: 78 15:14:43 -278.659416 0.5723 BFGS: 79 15:14:44 -278.696718 0.5175 BFGS: 80 15:14:45 -278.726594 0.3529 BFGS: 81 15:14:47 -278.768931 0.3245 BFGS: 82 15:14:48 -278.798245 0.3616 BFGS: 83 15:14:49 -278.835912 0.5410 BFGS: 84 15:14:50 -278.865124 0.5390 BFGS: 85 15:14:52 -278.905332 0.4905 BFGS: 86 15:14:54 -278.933829 0.4124 BFGS: 87 15:14:56 -278.967126 0.3388 BFGS: 88 15:14:57 -279.027480 0.3785 BFGS: 89 15:14:59 -279.054245 0.8505 BFGS: 90 15:15:01 -279.067998 2.2290 BFGS: 91 15:15:01 -279.141982 1.2112 BFGS: 92 15:15:03 -279.204843 0.8101 BFGS: 93 15:15:03 -279.313991 0.7696 BFGS: 94 15:15:05 -279.375163 0.7697 BFGS: 95 15:15:07 -279.443841 0.9131 BFGS: 96 15:15:08 -279.501986 1.3862 BFGS: 97 15:15:09 -279.569623 1.1492 BFGS: 98 15:15:10 -279.666559 1.1504 BFGS: 99 15:15:11 -279.752474 1.1603 BFGS: 100 15:15:12 -279.710617 3.0171 BFGS: 101 15:15:13 -279.871881 0.6851 BFGS: 102 15:15:14 -279.908701 0.5543 BFGS: 103 15:15:15 -279.984506 0.7337 BFGS: 104 15:15:16 -280.037437 0.8241 BFGS: 105 15:15:17 -280.104613 0.5621 BFGS: 106 15:15:17 -280.168455 0.4623 BFGS: 107 15:15:18 -280.227949 1.0547 BFGS: 108 15:15:21 -280.264050 1.2813 BFGS: 109 15:15:22 -280.325494 1.4001 BFGS: 110 15:15:23 -280.388158 1.3578 BFGS: 111 15:15:24 -280.469511 0.9883 BFGS: 112 15:15:25 -280.524749 0.7404 BFGS: 113 15:15:27 -280.589038 0.9751 BFGS: 114 15:15:28 -280.647202 0.8063 BFGS: 115 15:15:28 -280.742728 1.4213 BFGS: 116 15:15:30 -280.796699 1.0833 BFGS: 117 15:15:31 -280.848071 1.1137 BFGS: 118 15:15:32 -280.897788 0.6444 BFGS: 119 15:15:33 -280.927296 1.1292 BFGS: 120 15:15:34 -280.968821 0.6043 BFGS: 121 15:15:34 -281.003128 0.4480 BFGS: 122 15:15:36 -281.045379 0.5980 BFGS: 123 15:15:37 -281.073286 0.5355 BFGS: 124 15:15:38 -281.099805 0.4747 BFGS: 125 15:15:39 -281.130327 0.5446 BFGS: 126 15:15:40 -281.159395 0.6769 BFGS: 127 15:15:40 -281.190108 0.8079 BFGS: 128 15:15:42 -281.220902 0.8737 BFGS: 129 15:15:42 -281.253103 0.9550 BFGS: 130 15:15:43 -281.284154 0.9427 BFGS: 131 15:15:44 -281.312604 1.0330 BFGS: 132 15:15:45 -281.345165 0.9652 BFGS: 133 15:15:46 -281.375113 1.0321 BFGS: 134 15:15:48 -281.409571 0.9319 BFGS: 135 15:15:48 -281.446615 0.9389 BFGS: 136 15:15:49 -281.485660 0.7515 BFGS: 137 15:15:50 -281.523382 0.7087 BFGS: 138 15:15:51 -281.566840 0.6761 BFGS: 139 15:15:52 -281.611087 0.6340 BFGS: 140 15:15:53 -281.657440 0.6766 BFGS: 141 15:15:55 -281.705228 0.8490 BFGS: 142 15:15:56 -281.760289 1.0804 BFGS: 143 15:15:56 -281.825373 1.6091 BFGS: 144 15:15:57 -281.860535 1.4036 BFGS: 145 15:15:59 -281.909129 1.2310 BFGS: 146 15:16:00 -281.952973 1.0840 BFGS: 147 15:16:01 -282.000127 0.9973 BFGS: 148 15:16:03 -282.031079 0.8352 BFGS: 149 15:16:05 -282.044247 0.9979 BFGS: 150 15:16:07 -282.077082 0.4984 BFGS: 151 15:16:08 -282.101101 0.4439 BFGS: 152 15:16:11 -282.127599 0.5202 BFGS: 153 15:16:11 -282.188662 0.5440 BFGS: 154 15:16:13 -282.215238 0.5117 BFGS: 155 15:16:14 -282.242211 1.0145 BFGS: 156 15:16:16 -282.275151 0.9546 BFGS: 157 15:16:17 -282.308645 0.8286 BFGS: 158 15:16:17 -282.345723 0.6687 BFGS: 159 15:16:19 -282.377748 0.5831 BFGS: 160 15:16:21 -282.409057 0.6237 BFGS: 161 15:16:22 -282.441148 0.8328 BFGS: 162 15:16:23 -282.477356 0.9733 BFGS: 163 15:16:24 -282.519791 1.0094 BFGS: 164 15:16:25 -282.571986 0.9389 BFGS: 165 15:16:25 -282.597689 1.0259 BFGS: 166 15:16:26 -282.659246 1.8778 BFGS: 167 15:16:27 -282.716154 1.0049 BFGS: 168 15:16:27 -282.757747 4.6156 BFGS: 169 15:16:28 -282.854414 1.9517 BFGS: 170 15:16:28 -282.916252 1.7437 BFGS: 171 15:16:28 -283.013060 1.3347 BFGS: 172 15:16:29 -283.075466 1.1694 BFGS: 173 15:16:31 -283.132274 1.3382 BFGS: 174 15:16:31 -283.180976 0.8563 BFGS: 175 15:16:32 -283.207745 1.0773 BFGS: 176 15:16:34 -283.236954 0.6665 BFGS: 177 15:16:35 -283.268309 0.5405 BFGS: 178 15:16:36 -283.301572 0.6248 BFGS: 179 15:16:38 -283.319971 0.6779 BFGS: 180 15:16:40 -283.354992 0.6020 BFGS: 181 15:16:42 -283.380655 0.5420 BFGS: 182 15:16:43 -283.406489 0.4773 BFGS: 183 15:16:44 -283.433740 0.4377 BFGS: 184 15:16:45 -283.465250 0.4383 BFGS: 185 15:16:45 -283.482188 0.4458 BFGS: 186 15:16:46 -283.511985 0.4354 BFGS: 187 15:16:47 -283.531831 0.4040 BFGS: 188 15:16:48 -283.549025 0.3745 BFGS: 189 15:16:50 -283.564655 0.3369 BFGS: 190 15:16:51 -283.581145 0.3027 BFGS: 191 15:16:52 -283.595035 0.3159 BFGS: 192 15:16:53 -283.605008 0.2660 BFGS: 193 15:16:54 -283.619959 0.3453 BFGS: 194 15:16:56 -283.633521 0.2617 BFGS: 195 15:16:57 -283.647591 0.2871 BFGS: 196 15:16:57 -283.660217 0.2862 BFGS: 197 15:16:58 -283.672037 0.3156 BFGS: 198 15:16:59 -283.682668 0.3363 BFGS: 199 15:16:59 -283.701180 0.3744 BFGS: 200 15:17:01 -283.713174 0.3881 BFGS: 201 15:17:02 -283.732559 0.3984 BFGS: 202 15:17:04 -283.743974 0.3983 BFGS: 203 15:17:05 -283.760760 0.4024 BFGS: 204 15:17:06 -283.777406 0.4061 BFGS: 205 15:17:07 -283.785143 0.4021 BFGS: 206 15:17:09 -283.796932 0.3947 BFGS: 207 15:17:10 -283.807045 0.3753 BFGS: 208 15:17:11 -283.820614 0.3610 BFGS: 209 15:17:12 -283.832218 0.3536 BFGS: 210 15:17:13 -283.843989 0.3397 BFGS: 211 15:17:13 -283.855082 0.7440 BFGS: 212 15:17:14 -283.871342 0.3869 BFGS: 213 15:17:14 -283.877617 0.4938 BFGS: 214 15:17:15 -283.886188 0.4773 BFGS: 215 15:17:15 -283.899204 0.3562 BFGS: 216 15:17:16 -283.917075 0.4295 BFGS: 217 15:17:16 -283.933842 0.5255 BFGS: 218 15:17:17 -283.952783 0.4962 BFGS: 219 15:17:18 -283.968664 0.4853 BFGS: 220 15:17:19 -283.990019 0.5347 BFGS: 221 15:17:20 -283.995878 0.4676 BFGS: 222 15:17:21 -284.008837 0.4565 BFGS: 223 15:17:21 -284.021193 0.4255 BFGS: 224 15:17:22 -284.034224 0.4378 BFGS: 225 15:17:23 -284.046669 0.4686 BFGS: 226 15:17:24 -284.063987 0.4670 BFGS: 227 15:17:25 -284.083849 0.4999 BFGS: 228 15:17:25 -284.100437 0.4132 BFGS: 229 15:17:26 -284.117269 0.5693 BFGS: 230 15:17:26 -284.131957 0.5959 BFGS: 231 15:17:28 -284.146199 0.4537 BFGS: 232 15:17:29 -284.157166 0.6595 BFGS: 233 15:17:30 -284.171992 0.4772 BFGS: 234 15:17:31 -284.191223 0.4867 BFGS: 235 15:17:32 -284.200582 0.5132 BFGS: 236 15:17:32 -284.214364 0.5101 BFGS: 237 15:17:33 -284.226295 0.7726 BFGS: 238 15:17:34 -284.241579 0.5367 BFGS: 239 15:17:36 -284.261341 0.5421 BFGS: 240 15:17:37 -284.278132 0.5354 BFGS: 241 15:17:38 -284.290697 0.5382 BFGS: 242 15:17:39 -284.300514 0.5354 BFGS: 243 15:17:40 -284.312112 0.8225 BFGS: 244 15:17:41 -284.329856 0.5187 BFGS: 245 15:17:41 -284.343029 0.5056 BFGS: 246 15:17:42 -284.355816 0.4923 BFGS: 247 15:17:43 -284.367755 0.4764 BFGS: 248 15:17:44 -284.380539 0.4825 BFGS: 249 15:17:45 -284.392963 0.4469 BFGS: 250 15:17:46 -284.403959 0.4428 BFGS: 251 15:17:47 -284.413641 0.4139 BFGS: 252 15:17:48 -284.423240 0.4036 BFGS: 253 15:17:49 -284.438046 0.3735 BFGS: 254 15:17:49 -284.445144 0.3816 BFGS: 255 15:17:50 -284.460276 0.3339 BFGS: 256 15:17:50 -284.469469 0.3353 BFGS: 257 15:17:51 -284.475934 0.3137 BFGS: 258 15:17:51 -284.485699 0.3225 BFGS: 259 15:17:52 -284.496158 0.3103 BFGS: 260 15:17:53 -284.504596 0.3213 BFGS: 261 15:17:53 -284.513065 0.3284 BFGS: 262 15:17:54 -284.521063 0.3307 BFGS: 263 15:17:55 -284.532398 0.3402 BFGS: 264 15:17:56 -284.540724 0.3333 BFGS: 265 15:17:56 -284.551728 0.3476 BFGS: 266 15:17:57 -284.561813 0.3347 BFGS: 267 15:17:58 -284.572796 0.3499 BFGS: 268 15:17:58 -284.586175 0.5851 BFGS: 269 15:17:58 -284.596979 0.5784 BFGS: 270 15:17:58 -284.607148 0.5764 BFGS: 271 15:17:58 -284.623810 0.6253 BFGS: 272 15:17:58 -284.634091 0.6483 BFGS: 273 15:17:58 -284.651837 0.8060 BFGS: 274 15:17:58 -284.664277 0.8709 BFGS: 275 15:17:59 -284.672557 0.9855 BFGS: 276 15:18:00 -284.693442 1.0342 BFGS: 277 15:18:01 -284.706824 1.2417 BFGS: 278 15:18:02 -284.732901 1.2683 BFGS: 279 15:18:02 -284.748182 1.4864 BFGS: 280 15:18:03 -284.766949 1.1369 BFGS: 281 15:18:04 -284.800042 0.9318 BFGS: 282 15:18:04 -284.814728 0.4892 BFGS: 283 15:18:05 -284.828237 0.4312 BFGS: 284 15:18:06 -284.841410 0.4765 BFGS: 285 15:18:07 -284.853872 0.3438 BFGS: 286 15:18:08 -284.861423 0.3575 BFGS: 287 15:18:09 -284.869617 0.2057 BFGS: 288 15:18:10 -284.884042 0.2443 BFGS: 289 15:18:11 -284.891304 0.2638 BFGS: 290 15:18:12 -284.894542 0.2802 BFGS: 291 15:18:13 -284.900643 0.2764 BFGS: 292 15:18:14 -284.904646 0.3495 BFGS: 293 15:18:15 -284.907911 0.3816 BFGS: 294 15:18:15 -284.907440 0.3975 BFGS: 295 15:18:16 -284.913186 0.4306 BFGS: 296 15:18:17 -284.922019 0.4072 BFGS: 297 15:18:18 -284.926311 0.3862 BFGS: 298 15:18:18 -284.943556 0.3850 BFGS: 299 15:18:19 -284.945771 0.4510 BFGS: 300 15:18:21 -284.950534 0.2761 BFGS: 301 15:18:23 -284.969011 0.5480 BFGS: 302 15:18:24 -284.975376 0.4941 BFGS: 303 15:18:25 -284.979387 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0.1775 BFGS: 8537 17:27:57 -285.460766 0.0127 BFGS: 8538 17:27:58 -285.458775 0.0130 BFGS: 8539 17:27:59 -285.458775 0.0131 BFGS: 8540 17:28:00 -285.461260 0.0151 BFGS: 8541 17:28:01 -285.461258 0.0136 BFGS: 8542 17:28:02 -285.459558 0.1775 BFGS: 8543 17:28:03 -285.461257 0.0132 BFGS: 8544 17:28:05 -285.461256 0.0129 BFGS: 8545 17:28:05 -285.459559 0.1775 BFGS: 8546 17:28:06 -285.460766 0.0127 BFGS: 8547 17:28:06 -285.458775 0.0131 BFGS: 8548 17:28:08 -285.460766 0.0127 BFGS: 8549 17:28:08 -285.460766 0.0127 BFGS: 8550 17:28:08 -285.459559 0.1771 BFGS: 8551 17:28:09 -285.458775 0.0130 BFGS: 8552 17:28:10 -285.461256 0.0130 BFGS: 8553 17:28:12 -285.461256 0.0128 BFGS: 8554 17:28:13 -285.459558 0.1777 BFGS: 8555 17:28:14 -285.458775 0.0131 BFGS: 8556 17:28:15 -285.461256 0.0131 BFGS: 8557 17:28:15 -285.461256 0.0129 BFGS: 8558 17:28:16 -285.459558 0.1777 BFGS: 8559 17:28:18 -285.460766 0.0127 BFGS: 8560 17:28:19 -285.458775 0.0130 BFGS: 8561 17:28:20 -285.460766 0.0127 BFGS: 8562 17:28:21 -285.458775 0.0131 BFGS: 8563 17:28:21 -285.460766 0.0127 BFGS: 8564 17:28:22 -285.460766 0.0127 BFGS: 8565 17:28:23 -285.459558 0.1784 BFGS: 8566 17:28:23 -285.457863 0.0433 BFGS: 8567 17:28:24 -285.461258 0.0135 BFGS: 8568 17:28:25 -285.461257 0.0132 BFGS: 8569 17:28:26 -285.459557 0.1787 BFGS: 8570 17:28:26 -285.461256 0.0129 BFGS: 8571 17:28:27 -285.460766 0.0127 BFGS: 8572 17:28:29 -285.459560 0.1742 BFGS: 8573 17:28:29 -285.458775 0.0131 BFGS: 8574 17:28:30 -285.461256 0.0129 BFGS: 8575 17:28:31 -285.461256 0.0128 BFGS: 8576 17:28:32 -285.459557 0.1787 BFGS: 8577 17:28:32 -285.458775 0.0131 BFGS: 8578 17:28:33 -285.461256 0.0130 BFGS: 8579 17:28:34 -285.461256 0.0129 BFGS: 8580 17:28:34 -285.459557 0.1786 BFGS: 8581 17:28:35 -285.460766 0.0127 BFGS: 8582 17:28:36 -285.457863 0.0433 BFGS: 8583 17:28:37 -285.460766 0.0127 BFGS: 8584 17:28:39 -285.458775 0.0131 BFGS: 8585 17:28:41 -285.460766 0.0127 BFGS: 8586 17:28:41 -285.460766 0.0127 BFGS: 8587 17:28:43 -285.456521 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17:29:02 -285.456519 0.1803 BFGS: 8614 17:29:03 -285.461256 0.0128 BFGS: 8615 17:29:04 -285.460766 0.0127 BFGS: 8616 17:29:04 -285.459558 0.1779 BFGS: 8617 17:29:05 -285.458775 0.0131 BFGS: 8618 17:29:06 -285.461256 0.0128 BFGS: 8619 17:29:07 -285.460766 0.0127 BFGS: 8620 17:29:08 -285.459560 0.1763 BFGS: 8621 17:29:09 -285.460766 0.0127 BFGS: 8622 17:29:10 -285.458775 0.0131 BFGS: 8623 17:29:12 -285.458775 0.0131 BFGS: 8624 17:29:13 -285.461262 0.0144 BFGS: 8625 17:29:14 -285.461258 0.0133 BFGS: 8626 17:29:15 -285.456519 0.1804 BFGS: 8627 17:29:17 -285.461257 0.0131 BFGS: 8628 17:29:17 -285.461257 0.0129 BFGS: 8629 17:29:19 -285.456519 0.1804 BFGS: 8630 17:29:20 -285.461256 0.0128 BFGS: 8631 17:29:21 -285.460766 0.0127 BFGS: 8632 17:29:23 -285.459559 0.1778 BFGS: 8633 17:29:24 -285.458775 0.0131 BFGS: 8634 17:29:26 -285.461256 0.0128 BFGS: 8635 17:29:27 -285.460766 0.0127 BFGS: 8636 17:29:28 -285.459560 0.1758 BFGS: 8637 17:29:30 -285.460766 0.0127 BFGS: 8638 17:29:31 -285.458775 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17:29:50 -285.460766 0.0125 BFGS: 8665 17:29:51 -285.456524 0.1805 BFGS: 8666 17:29:52 -285.460766 0.0126 BFGS: 8667 17:29:52 -285.460766 0.0126 BFGS: 8668 17:29:53 -285.456523 0.1806 BFGS: 8669 17:29:54 -285.457864 0.0431 BFGS: 8670 17:29:55 -285.460766 0.0123 BFGS: 8671 17:29:56 -285.460766 0.0124 BFGS: 8672 17:29:58 -285.456523 0.1806 BFGS: 8673 17:29:59 -285.460766 0.0125 BFGS: 8674 17:30:00 -285.460766 0.0126 BFGS: 8675 17:30:01 -285.456522 0.1807 BFGS: 8676 17:30:02 -285.457864 0.0431 BFGS: 8677 17:30:02 -285.460766 0.0123 BFGS: 8678 17:30:03 -285.460766 0.0124 BFGS: 8679 17:30:04 -285.456522 0.1808 BFGS: 8680 17:30:05 -285.460766 0.0125 BFGS: 8681 17:30:06 -285.460766 0.0126 BFGS: 8682 17:30:07 -285.456521 0.1808 BFGS: 8683 17:30:08 -285.457864 0.0431 BFGS: 8684 17:30:08 -285.460766 0.0122 BFGS: 8685 17:30:09 -285.460766 0.0123 BFGS: 8686 17:30:10 -285.456521 0.1808 BFGS: 8687 17:30:11 -285.460766 0.0125 BFGS: 8688 17:30:13 -285.460766 0.0126 BFGS: 8689 17:30:14 -285.456521 0.1808 BFGS: 8690 17:30:15 -285.457864 0.0431 BFGS: 8691 17:30:16 -285.460766 0.0121 BFGS: 8692 17:30:17 -285.460766 0.0123 BFGS: 8693 17:30:18 -285.456520 0.1808 BFGS: 8694 17:30:19 -285.460766 0.0125 BFGS: 8695 17:30:20 -285.460766 0.0126 BFGS: 8696 17:30:21 -285.456520 0.1808 BFGS: 8697 17:30:22 -285.457864 0.0431 BFGS: 8698 17:30:23 -285.461256 0.0121 BFGS: 8699 17:30:24 -285.460766 0.0123 BFGS: 8700 17:30:24 -285.456519 0.1808 BFGS: 8701 17:30:25 -285.460766 0.0125 BFGS: 8702 17:30:26 -285.460766 0.0126 BFGS: 8703 17:30:27 -285.456519 0.1807 BFGS: 8704 17:30:28 -285.457864 0.0431 BFGS: 8705 17:30:28 -285.461256 0.0121 BFGS: 8706 17:30:29 -285.460766 0.0122 BFGS: 8707 17:30:30 -285.456519 0.1807 BFGS: 8708 17:30:31 -285.460766 0.0124 BFGS: 8709 17:30:32 -285.460766 0.0126 BFGS: 8710 17:30:33 -285.456518 0.1807 BFGS: 8711 17:30:35 -285.457864 0.0430 BFGS: 8712 17:30:35 -285.461256 0.0120 BFGS: 8713 17:30:36 -285.460767 0.0122 BFGS: 8714 17:30:37 -285.456518 0.1807 BFGS: 8715 17:30:38 -285.460766 0.0124 BFGS: 8716 17:30:39 -285.460766 0.0126 BFGS: 8717 17:30:39 -285.456518 0.1807 BFGS: 8718 17:30:40 -285.457864 0.0430 BFGS: 8719 17:30:42 -285.461256 0.0120 BFGS: 8720 17:30:43 -285.460767 0.0122 BFGS: 8721 17:30:43 -285.456517 0.1807 BFGS: 8722 17:30:44 -285.460766 0.0125 BFGS: 8723 17:30:45 -285.460766 0.0126 BFGS: 8724 17:30:45 -285.456517 0.1807 BFGS: 8725 17:30:46 -285.457864 0.0430 BFGS: 8726 17:30:46 -285.461256 0.0120 BFGS: 8727 17:30:47 -285.461256 0.0122 BFGS: 8728 17:30:48 -285.456517 0.1807 BFGS: 8729 17:30:48 -285.460766 0.0124 BFGS: 8730 17:30:49 -285.460766 0.0126 BFGS: 8731 17:30:50 -285.456517 0.1807 BFGS: 8732 17:30:50 -285.457864 0.0430 BFGS: 8733 17:30:51 -285.461256 0.0120 BFGS: 8734 17:30:52 -285.461256 0.0122 BFGS: 8735 17:30:52 -285.456517 0.1807 BFGS: 8736 17:30:53 -285.460766 0.0124 BFGS: 8737 17:30:54 -285.460766 0.0126 BFGS: 8738 17:30:54 -285.456517 0.1807 BFGS: 8739 17:30:55 -285.457864 0.0430 BFGS: 8740 17:30:56 -285.461256 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17:31:18 -285.461256 0.0122 BFGS: 8767 17:31:19 -285.456515 0.1807 BFGS: 8768 17:31:19 -285.460766 0.0125 BFGS: 8769 17:31:20 -285.460766 0.0127 BFGS: 8770 17:31:21 -285.456515 0.1807 BFGS: 8771 17:31:22 -285.457863 0.0429 BFGS: 8772 17:31:24 -285.461256 0.0120 BFGS: 8773 17:31:26 -285.461256 0.0122 BFGS: 8774 17:31:26 -285.456515 0.1807 BFGS: 8775 17:31:26 -285.460767 0.0125 BFGS: 8776 17:31:27 -285.460766 0.0127 BFGS: 8777 17:31:28 -285.456515 0.1807 BFGS: 8778 17:31:30 -285.457864 0.0429 BFGS: 8779 17:31:30 -285.461257 0.0120 BFGS: 8780 17:31:31 -285.461256 0.0122 BFGS: 8781 17:31:33 -285.456515 0.1807 BFGS: 8782 17:31:34 -285.460767 0.0124 BFGS: 8783 17:31:34 -285.460766 0.0127 BFGS: 8784 17:31:35 -285.456515 0.1807 BFGS: 8785 17:31:36 -285.458775 0.0133 BFGS: 8786 17:31:36 -285.460766 0.0127 BFGS: 8787 17:31:37 -285.460766 0.0128 BFGS: 8788 17:31:38 -285.456514 0.1807 BFGS: 8789 17:31:40 -285.457863 0.0428 BFGS: 8790 17:31:40 -285.461256 0.0121 BFGS: 8791 17:31:41 -285.461256 0.0123 BFGS: 8792 17:31:41 -285.456514 0.1807 BFGS: 8793 17:31:42 -285.460766 0.0125 BFGS: 8794 17:31:43 -285.460766 0.0127 BFGS: 8795 17:31:43 -285.456514 0.1806 BFGS: 8796 17:31:45 -285.457863 0.0428 BFGS: 8797 17:31:46 -285.461257 0.0120 BFGS: 8798 17:31:47 -285.461256 0.0123 BFGS: 8799 17:31:47 -285.456514 0.1806 BFGS: 8800 17:31:48 -285.460767 0.0125 BFGS: 8801 17:31:49 -285.460766 0.0127 BFGS: 8802 17:31:50 -285.456514 0.1806 BFGS: 8803 17:31:51 -285.457863 0.0429 BFGS: 8804 17:31:53 -285.461257 0.0120 BFGS: 8805 17:31:54 -285.461256 0.0122 BFGS: 8806 17:31:55 -285.456514 0.1806 BFGS: 8807 17:31:56 -285.460767 0.0125 BFGS: 8808 17:31:57 -285.460766 0.0127 BFGS: 8809 17:31:57 -285.456514 0.1806 BFGS: 8810 17:31:58 -285.458775 0.0133 BFGS: 8811 17:31:59 -285.460766 0.0127 BFGS: 8812 17:31:59 -285.460766 0.0128 BFGS: 8813 17:32:01 -285.456514 0.1806 BFGS: 8814 17:32:01 -285.457863 0.0428 BFGS: 8815 17:32:03 -285.461257 0.0121 BFGS: 8816 17:32:04 -285.461256 0.0123 BFGS: 8817 17:32:05 -285.456513 0.1806 BFGS: 8818 17:32:06 -285.460767 0.0126 BFGS: 8819 17:32:07 -285.460766 0.0128 BFGS: 8820 17:32:08 -285.456513 0.1806 BFGS: 8821 17:32:09 -285.457863 0.0428 BFGS: 8822 17:32:10 -285.461257 0.0120 BFGS: 8823 17:32:11 -285.461256 0.0123 BFGS: 8824 17:32:11 -285.456513 0.1806 BFGS: 8825 17:32:12 -285.460767 0.0125 BFGS: 8826 17:32:13 -285.460766 0.0127 BFGS: 8827 17:32:15 -285.456513 0.1806 BFGS: 8828 17:32:16 -285.457863 0.0429 BFGS: 8829 17:32:17 -285.461257 0.0120 BFGS: 8830 17:32:18 -285.461256 0.0122 BFGS: 8831 17:32:19 -285.456513 0.1806 BFGS: 8832 17:32:20 -285.460767 0.0125 BFGS: 8833 17:32:22 -285.460766 0.0127 BFGS: 8834 17:32:22 -285.456513 0.1806 BFGS: 8835 17:32:23 -285.458775 0.0133 BFGS: 8836 17:32:23 -285.460766 0.0127 BFGS: 8837 17:32:24 -285.460766 0.0128 BFGS: 8838 17:32:25 -285.456513 0.1806 BFGS: 8839 17:32:26 -285.457863 0.0428 BFGS: 8840 17:32:26 -285.461257 0.0121 BFGS: 8841 17:32:27 -285.461256 0.0123 BFGS: 8842 17:32:28 -285.456512 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0.0131 BFGS: 9914 17:47:59 -285.460767 0.0128 BFGS: 9915 17:48:00 -285.460767 0.0128 BFGS: 9916 17:48:00 -285.456511 0.1805 BFGS: 9917 17:48:01 -285.458775 0.0131 BFGS: 9918 17:48:02 -285.461257 0.0128 BFGS: 9919 17:48:03 -285.460767 0.0128 BFGS: 9920 17:48:04 -285.459551 0.1798 BFGS: 9921 17:48:04 -285.458775 0.0131 BFGS: 9922 17:48:05 -285.461257 0.0128 BFGS: 9923 17:48:06 -285.460767 0.0128 BFGS: 9924 17:48:07 -285.459552 0.1798 BFGS: 9925 17:48:09 -285.460766 0.0127 BFGS: 9926 17:48:09 -285.457863 0.0432 BFGS: 9927 17:48:10 -285.458775 0.0131 BFGS: 9928 17:48:11 -285.460766 0.0127 BFGS: 9929 17:48:12 -285.460766 0.0127 BFGS: 9930 17:48:12 -285.456512 0.1805 BFGS: 9931 17:48:14 -285.457863 0.0432 BFGS: 9932 17:48:15 -285.461259 0.0131 BFGS: 9933 17:48:16 -285.461258 0.0130 BFGS: 9934 17:48:16 -285.456512 0.1805 BFGS: 9935 17:48:17 -285.461257 0.0128 BFGS: 9936 17:48:18 -285.460767 0.0127 BFGS: 9937 17:48:19 -285.456515 0.1805 BFGS: 9938 17:48:19 -285.458775 0.0131 BFGS: 9939 17:48:20 -285.460767 0.0128 BFGS: 9940 17:48:21 -285.460767 0.0128 BFGS: 9941 17:48:22 -285.456512 0.1805 BFGS: 9942 17:48:23 -285.458775 0.0131 BFGS: 9943 17:48:24 -285.461257 0.0128 BFGS: 9944 17:48:25 -285.460767 0.0128 BFGS: 9945 17:48:25 -285.459552 0.1798 BFGS: 9946 17:48:27 -285.460766 0.0127 BFGS: 9947 17:48:28 -285.457863 0.0432 BFGS: 9948 17:48:28 -285.458775 0.0131 BFGS: 9949 17:48:28 -285.460766 0.0127 BFGS: 9950 17:48:28 -285.460766 0.0127 BFGS: 9951 17:48:30 -285.456513 0.1805 BFGS: 9952 17:48:31 -285.457863 0.0432 BFGS: 9953 17:48:31 -285.461259 0.0131 BFGS: 9954 17:48:31 -285.461258 0.0130 BFGS: 9955 17:48:32 -285.456512 0.1805 BFGS: 9956 17:48:33 -285.461257 0.0128 BFGS: 9957 17:48:33 -285.460767 0.0127 BFGS: 9958 17:48:34 -285.456516 0.1805 BFGS: 9959 17:48:35 -285.458775 0.0131 BFGS: 9960 17:48:36 -285.461257 0.0128 BFGS: 9961 17:48:36 -285.460767 0.0128 BFGS: 9962 17:48:38 -285.459553 0.1796 BFGS: 9963 17:48:39 -285.458775 0.0131 BFGS: 9964 17:48:39 -285.461257 0.0128 BFGS: 9965 17:48:40 -285.460767 0.0128 BFGS: 9966 17:48:41 -285.459553 0.1797 BFGS: 9967 17:48:43 -285.460766 0.0127 BFGS: 9968 17:48:43 -285.457863 0.0432 BFGS: 9969 17:48:44 -285.458775 0.0131 BFGS: 9970 17:48:44 -285.460766 0.0127 BFGS: 9971 17:48:45 -285.460766 0.0127 BFGS: 9972 17:48:45 -285.456513 0.1805 BFGS: 9973 17:48:46 -285.457863 0.0432 BFGS: 9974 17:48:47 -285.461259 0.0131 BFGS: 9975 17:48:48 -285.461258 0.0130 BFGS: 9976 17:48:49 -285.456513 0.1805 BFGS: 9977 17:48:50 -285.461257 0.0129 BFGS: 9978 17:48:50 -285.460767 0.0127 BFGS: 9979 17:48:51 -285.459551 0.1799 BFGS: 9980 17:48:52 -285.458775 0.0131 BFGS: 9981 17:48:53 -285.461257 0.0128 BFGS: 9982 17:48:53 -285.460767 0.0128 BFGS: 9983 17:48:54 -285.459552 0.1797 BFGS: 9984 17:48:54 -285.460766 0.0127 BFGS: 9985 17:48:55 -285.457863 0.0432 BFGS: 9986 17:48:56 -285.458775 0.0131 BFGS: 9987 17:48:56 -285.460766 0.0127 BFGS: 9988 17:48:57 -285.460766 0.0127 BFGS: 9989 17:48:58 -285.456514 0.1805 BFGS: 9990 17:48:59 -285.457863 0.0432 BFGS: 9991 17:49:00 -285.461259 0.0131 BFGS: 9992 17:49:01 -285.461258 0.0130 BFGS: 9993 17:49:01 -285.456514 0.1805 BFGS: 9994 17:49:02 -285.461257 0.0128 BFGS: 9995 17:49:02 -285.460767 0.0127 BFGS: 9996 17:49:02 -285.459552 0.1799 BFGS: 9997 17:49:02 -285.458775 0.0131 BFGS: 9998 17:49:03 -285.461257 0.0128 BFGS: 9999 17:49:04 -285.460767 0.0128 BFGS: 10000 17:49:04 -285.459553 0.1796 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19810126659817806 eV/Angstrom Maximum stress component: 0.0009284019866105612 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', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.89770335e-01 5.55996332e-01 5.28006959e-02] [8.10229665e-01 4.44003668e-01 9.47199304e-01] [5.39294100e-01 9.16174409e-01 2.30040071e-01] [4.60705900e-01 8.38255910e-02 7.69959929e-01] [1.96764148e-01 7.98639611e-01 2.68710339e-01] [8.03235852e-01 2.01360389e-01 7.31289661e-01] [7.17504708e-02 7.65846717e-01 2.54147579e-03] [9.28249529e-01 2.34153283e-01 9.97458524e-01] [7.62052239e-02 5.08952557e-01 7.81012385e-01] [9.23794776e-01 4.91047443e-01 2.18987615e-01] [3.57181823e-01 6.04841377e-01 3.25976498e-01] [6.42818177e-01 3.95158623e-01 6.74023502e-01] [2.93620620e-01 3.56282332e-01 1.22042987e-01] [7.06379380e-01 6.43717668e-01 8.77957013e-01] [1.69117419e-01 3.24503787e-01 8.31092471e-01] [8.30882581e-01 6.75496213e-01 1.68907529e-01] [4.06182276e-01 1.21809998e-01 1.90328355e-01] [5.93817724e-01 8.78190002e-01 8.09671645e-01] [3.73218458e-01 8.58939840e-01 9.77250717e-01] [6.26781542e-01 1.41060160e-01 2.27492830e-02] [7.25000827e-01 9.60025936e-01 4.95080854e-01] [2.74999173e-01 3.99740638e-02 5.04919146e-01] [5.69944046e-01 1.59694672e-01 4.35808095e-01] [4.30055954e-01 8.40305328e-01 5.64191905e-01] [6.18338457e-01 7.20002861e-01 3.05300244e-01] [3.81661543e-01 2.79997139e-01 6.94699756e-01] [4.78448100e-01 6.72010490e-01 1.76536833e-02] [5.21551900e-01 3.27989510e-01 9.82346317e-01] [2.95114806e-01 4.97633092e-01 4.98653636e-01] [7.04885194e-01 5.02366908e-01 5.01346364e-01] [1.06238071e-01 6.13336026e-01 9.35017711e-01] [8.93761929e-01 3.86663974e-01 6.49822888e-02] [2.40874208e-01 6.54747510e-01 2.33370076e-01] [7.59125792e-01 3.45252490e-01 7.66629924e-01] [2.25162380e-01 3.99438846e-01 9.94071295e-01] [7.74837620e-01 6.00561154e-01 5.92870525e-03] [4.33890612e-01 9.69335164e-01 1.19133806e-01] [5.66109388e-01 3.06648365e-02 8.80866194e-01] [6.16685756e-01 1.86771260e-02 4.00525367e-01] [3.83314244e-01 9.81322874e-01 5.99474633e-01] [5.60550800e-01 7.52658753e-01 1.67506399e-01] [4.39449200e-01 2.47341247e-01 8.32493601e-01] [3.45744420e-01 3.63012028e-01 4.29285460e-01] [6.54255580e-01 6.36987972e-01 5.70714540e-01] [3.51399477e-01 6.03292647e-01 7.04317467e-01] [6.48600523e-01 3.96707353e-01 2.95682533e-01] [2.39989056e-02 1.48792835e-03 2.36864944e-01] [9.76001094e-01 9.98512072e-01 7.63135056e-01] [2.56618745e-02 2.38063727e-01 5.18750965e-01] [9.74338126e-01 7.61936273e-01 4.81249035e-01] [9.43433562e-01 1.20223102e-01 3.27497066e-01] [5.65664380e-02 8.79776898e-01 6.72502934e-01] [9.99241460e-01 3.93106650e-01 5.74603719e-01] [7.58539554e-04 6.06893350e-01 4.25396281e-01] [1.07735677e-01 1.84169462e-01 6.34713159e-01] [8.92264323e-01 8.15830538e-01 3.65286841e-01] [9.49280709e-01 8.81896226e-01 6.58529246e-02] [5.07192909e-02 1.18103774e-01 9.34147075e-01] [2.07205132e-01 9.78337697e-01 3.05859367e-01] [7.92794868e-01 2.16623027e-02 6.94140633e-01] [3.21898120e-01 7.55584261e-01 7.63539141e-01] [6.78101880e-01 2.44415739e-01 2.36460859e-01] [4.26436152e-01 5.40981743e-01 8.12459126e-01] [5.73563848e-01 4.59018257e-01 1.87540874e-01] [2.96174033e-01 2.56797181e-01 2.33449111e-01] [7.03825967e-01 7.43202819e-01 7.66550889e-01] [4.75530591e-01 2.86227495e-01 5.55333139e-01] [5.24469409e-01 7.13772505e-01 4.44666861e-01]] cellpar = Cell([[7.928181278868754, -0.658641596031403, 0.15500476063667543], [0.3113763138623157, 8.88076780174061, -0.5906254762719267], [-2.0413200787307435, -2.677803470315842, 7.522703047371785]]) forces = [[-1.51609481e-02 -2.18492337e-02 3.80349290e-03] [ 1.51609481e-02 2.18492337e-02 -3.80349290e-03] [ 3.47279189e-04 -3.74314154e-03 -1.51682794e-03] [-3.47279189e-04 3.74314154e-03 1.51682794e-03] [ 8.11214951e-05 -2.85367155e-04 1.79009817e-05] [-8.11214951e-05 2.85367155e-04 -1.79009817e-05] [-4.14995099e-04 8.84477319e-05 1.53962046e-05] [ 4.14995099e-04 -8.84477319e-05 -1.53962046e-05] [ 2.53035897e-04 -2.07891869e-04 1.33733690e-03] [-2.53035897e-04 2.07891869e-04 -1.33733690e-03] [ 3.40213157e-05 -2.52857492e-05 -4.87984684e-05] [-3.40213157e-05 2.52857492e-05 4.87984684e-05] [-1.73219736e-03 5.17959913e-03 -6.72250141e-03] [ 1.73219736e-03 -5.17959913e-03 6.72250141e-03] [ 6.79932935e-04 1.75203774e-03 7.42478182e-03] [-6.79932935e-04 -1.75203774e-03 -7.42478182e-03] [ 5.62656874e-04 -1.81420354e-03 -6.50623491e-04] [-5.62656874e-04 1.81420354e-03 6.50623491e-04] [ 2.74495685e-04 6.47346948e-04 1.27807553e-03] [-2.74495685e-04 -6.47346948e-04 -1.27807553e-03] [-1.02055763e-03 1.20084103e-03 -1.07565955e-03] [ 1.02055763e-03 -1.20084103e-03 1.07565955e-03] [ 7.81725915e-04 -1.40611443e-03 7.01722622e-04] [-7.81725915e-04 1.40611443e-03 -7.01722622e-04] [-6.21703208e-04 2.11955390e-03 -3.11383215e-03] [ 6.21703208e-04 -2.11955390e-03 3.11383215e-03] [ 9.18886401e-04 5.99316704e-04 2.55795367e-03] [-9.18886401e-04 -5.99316704e-04 -2.55795367e-03] [ 1.55939074e-03 -9.99502437e-04 6.49346200e-04] [-1.55939074e-03 9.99502437e-04 -6.49346200e-04] [ 1.29079324e-02 -3.14178865e-02 3.08181153e-02] [-1.29079324e-02 3.14178865e-02 -3.08181153e-02] [-1.41209608e-03 -1.22681351e-02 -3.83390970e-02] [ 1.41209608e-03 1.22681351e-02 3.83390970e-02] [ 7.22658929e-02 1.98101267e-01 3.62681764e-02] [-7.22658929e-02 -1.98101267e-01 -3.62681764e-02] [ 4.05194748e-03 1.52771646e-04 2.51919629e-03] [-4.05194748e-03 -1.52771646e-04 -2.51919629e-03] [-2.04135460e-03 9.02999190e-04 -4.26894211e-03] [ 2.04135460e-03 -9.02999190e-04 4.26894211e-03] [ 1.85999328e-03 -3.68279855e-05 8.02456330e-04] [-1.85999328e-03 3.68279855e-05 -8.02456330e-04] [ 4.19733860e-05 3.62053075e-05 -1.87526923e-04] [-4.19733860e-05 -3.62053075e-05 1.87526923e-04] [-3.39898991e-06 -1.14745511e-04 -4.37252854e-04] [ 3.39898991e-06 1.14745511e-04 4.37252854e-04] [-3.30766085e-05 -8.88229502e-04 -2.69607791e-03] [ 3.30766085e-05 8.88229502e-04 2.69607791e-03] [-1.32769224e-05 -1.77889799e-05 -2.75643465e-04] [ 1.32769224e-05 1.77889799e-05 2.75643465e-04] [-1.99989279e-04 2.21615324e-04 2.68001174e-04] [ 1.99989279e-04 -2.21615324e-04 -2.68001174e-04] [ 1.31016363e-03 -7.15476103e-04 6.54539244e-04] [-1.31016363e-03 7.15476103e-04 -6.54539244e-04] [ 1.06078101e-04 -2.52618280e-04 -1.77219639e-04] [-1.06078101e-04 2.52618280e-04 1.77219639e-04] [ 8.76214697e-02 1.44062692e-01 2.26492035e-02] [-8.76214697e-02 -1.44062692e-01 -2.26492035e-02] [-1.91666964e-03 -1.10587442e-04 1.24950761e-03] [ 1.91666964e-03 1.10587442e-04 -1.24950761e-03] [-7.35591632e-05 1.57085013e-04 -5.92502724e-05] [ 7.35591632e-05 -1.57085013e-04 5.92502724e-05] [ 2.04266554e-02 2.71200175e-03 -1.52362866e-02] [-2.04266554e-02 -2.71200175e-03 1.52362866e-02] [-1.86467223e-04 1.28925688e-04 2.32867060e-04] [ 1.86467223e-04 -1.28925688e-04 -2.32867060e-04] [-2.48386259e-04 -9.27634694e-05 3.04099673e-04] [ 2.48386259e-04 9.27634694e-05 -3.04099673e-04]] stress = [-5.56357293e-04 -7.28185948e-04 3.60932709e-04 -1.27244133e-04 9.32752641e-05 -9.28401987e-04] energy per atom = -4.134472209273043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0