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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 18:38:51 -250.717713 13.9478 BFGS: 1 18:38:51 -254.817969 7.2177 BFGS: 2 18:38:52 -258.801781 7.1901 BFGS: 3 18:38:52 -266.490158 23.8383 BFGS: 4 18:38:52 -266.165702 19.3705 BFGS: 5 18:38:52 -266.283383 15.1848 BFGS: 6 18:38:52 -269.857499 20.0258 BFGS: 7 18:38:53 -269.269446 27.4867 BFGS: 8 18:38:53 -267.724902 25.5736 BFGS: 9 18:38:53 -267.047221 10.7241 BFGS: 10 18:38:54 -271.084638 19.2496 BFGS: 11 18:38:55 -267.812026 32.3883 BFGS: 12 18:38:55 -270.597544 10.4772 BFGS: 13 18:38:56 -271.727675 5.1054 BFGS: 14 18:38:56 -272.194403 5.8554 BFGS: 15 18:38:56 -272.014224 17.5440 BFGS: 16 18:38:57 -272.635300 3.8046 BFGS: 17 18:38:58 -272.722744 3.7788 BFGS: 18 18:38:58 -272.896874 2.5938 BFGS: 19 18:38:59 -272.957102 7.0462 BFGS: 20 18:39:00 -273.052981 2.1189 BFGS: 21 18:39:01 -273.183482 2.4426 BFGS: 22 18:39:01 -273.453895 2.5637 BFGS: 23 18:39:02 -273.651139 2.6414 BFGS: 24 18:39:03 -273.901425 3.0017 BFGS: 25 18:39:04 -274.221970 2.9471 BFGS: 26 18:39:04 -274.544875 2.4453 BFGS: 27 18:39:06 -274.759195 2.6353 BFGS: 28 18:39:06 -274.803293 5.1844 BFGS: 29 18:39:07 -275.108066 2.9347 BFGS: 30 18:39:08 -275.273967 1.6019 BFGS: 31 18:39:09 -275.431891 1.8400 BFGS: 32 18:39:09 -275.663325 2.6600 BFGS: 33 18:39:10 -275.885666 1.6861 BFGS: 34 18:39:10 -275.960162 2.6910 BFGS: 35 18:39:12 -276.134777 2.0513 BFGS: 36 18:39:13 -276.060156 4.3328 BFGS: 37 18:39:14 -276.305249 0.9024 BFGS: 38 18:39:15 -276.329448 2.5196 BFGS: 39 18:39:16 -276.467108 1.5979 BFGS: 40 18:39:17 -276.463766 2.9306 BFGS: 41 18:39:19 -276.622288 0.8565 BFGS: 42 18:39:20 -276.720342 1.1683 BFGS: 43 18:39:21 -276.820802 1.0030 BFGS: 44 18:39:22 -276.914493 1.2113 BFGS: 45 18:39:23 -277.004144 1.0323 BFGS: 46 18:39:24 -277.087848 1.1534 BFGS: 47 18:39:25 -277.151710 0.9853 BFGS: 48 18:39:26 -277.222536 1.3265 BFGS: 49 18:39:27 -277.280009 1.0434 BFGS: 50 18:39:28 -277.347205 0.9636 BFGS: 51 18:39:29 -277.449613 1.0337 BFGS: 52 18:39:30 -277.509182 0.9933 BFGS: 53 18:39:30 -277.571701 0.9871 BFGS: 54 18:39:31 -277.633540 0.9759 BFGS: 55 18:39:32 -277.689215 0.9451 BFGS: 56 18:39:34 -277.744719 0.8424 BFGS: 57 18:39:36 -277.801370 0.7193 BFGS: 58 18:39:37 -277.853642 0.6015 BFGS: 59 18:39:38 -277.899918 0.4862 BFGS: 60 18:39:39 -277.950216 0.4332 BFGS: 61 18:39:40 -277.990300 0.4235 BFGS: 62 18:39:42 -278.031941 0.4897 BFGS: 63 18:39:43 -278.070884 0.5685 BFGS: 64 18:39:44 -278.116442 0.6452 BFGS: 65 18:39:45 -278.140821 0.7851 BFGS: 66 18:39:47 -278.184767 0.8516 BFGS: 67 18:39:49 -278.223851 0.7996 BFGS: 68 18:39:51 -278.298826 0.7958 BFGS: 69 18:39:53 -278.331137 0.6785 BFGS: 70 18:39:54 -278.369414 0.3889 BFGS: 71 18:39:55 -278.397418 0.6147 BFGS: 72 18:39:56 -278.440016 0.3992 BFGS: 73 18:39:57 -278.477711 0.6978 BFGS: 74 18:39:59 -278.510423 0.6293 BFGS: 75 18:40:00 -278.548781 0.7505 BFGS: 76 18:40:00 -278.596260 0.7396 BFGS: 77 18:40:02 -278.640249 0.6364 BFGS: 78 18:40:02 -278.659416 0.5723 BFGS: 79 18:40:03 -278.696718 0.5175 BFGS: 80 18:40:04 -278.726594 0.3529 BFGS: 81 18:40:06 -278.768931 0.3245 BFGS: 82 18:40:06 -278.798245 0.3616 BFGS: 83 18:40:08 -278.835912 0.5410 BFGS: 84 18:40:09 -278.865124 0.5390 BFGS: 85 18:40:09 -278.905332 0.4905 BFGS: 86 18:40:10 -278.933829 0.4124 BFGS: 87 18:40:11 -278.967126 0.3388 BFGS: 88 18:40:12 -279.027480 0.3785 BFGS: 89 18:40:13 -279.054245 0.8505 BFGS: 90 18:40:14 -279.067998 2.2290 BFGS: 91 18:40:15 -279.141982 1.2112 BFGS: 92 18:40:16 -279.204843 0.8101 BFGS: 93 18:40:17 -279.313991 0.7696 BFGS: 94 18:40:18 -279.375163 0.7697 BFGS: 95 18:40:19 -279.443841 0.9131 BFGS: 96 18:40:20 -279.501986 1.3862 BFGS: 97 18:40:21 -279.569623 1.1492 BFGS: 98 18:40:21 -279.666559 1.1504 BFGS: 99 18:40:22 -279.752474 1.1603 BFGS: 100 18:40:23 -279.710617 3.0171 BFGS: 101 18:40:24 -279.871881 0.6851 BFGS: 102 18:40:25 -279.908701 0.5543 BFGS: 103 18:40:27 -279.984506 0.7337 BFGS: 104 18:40:28 -280.037437 0.8241 BFGS: 105 18:40:29 -280.104613 0.5621 BFGS: 106 18:40:30 -280.168455 0.4623 BFGS: 107 18:40:31 -280.227949 1.0547 BFGS: 108 18:40:33 -280.264050 1.2813 BFGS: 109 18:40:35 -280.325494 1.4001 BFGS: 110 18:40:35 -280.388158 1.3578 BFGS: 111 18:40:36 -280.469511 0.9883 BFGS: 112 18:40:37 -280.524749 0.7404 BFGS: 113 18:40:38 -280.589038 0.9751 BFGS: 114 18:40:39 -280.647202 0.8063 BFGS: 115 18:40:39 -280.742728 1.4213 BFGS: 116 18:40:40 -280.796699 1.0833 BFGS: 117 18:40:41 -280.848071 1.1137 BFGS: 118 18:40:43 -280.897788 0.6444 BFGS: 119 18:40:44 -280.927296 1.1292 BFGS: 120 18:40:44 -280.968821 0.6043 BFGS: 121 18:40:45 -281.003128 0.4480 BFGS: 122 18:40:47 -281.045379 0.5980 BFGS: 123 18:40:48 -281.073286 0.5355 BFGS: 124 18:40:50 -281.099805 0.4747 BFGS: 125 18:40:51 -281.130327 0.5446 BFGS: 126 18:40:54 -281.159395 0.6769 BFGS: 127 18:40:55 -281.190108 0.8079 BFGS: 128 18:40:56 -281.220902 0.8737 BFGS: 129 18:40:58 -281.253103 0.9550 BFGS: 130 18:41:00 -281.284154 0.9427 BFGS: 131 18:41:01 -281.312604 1.0330 BFGS: 132 18:41:03 -281.345165 0.9652 BFGS: 133 18:41:05 -281.375113 1.0321 BFGS: 134 18:41:07 -281.409571 0.9319 BFGS: 135 18:41:07 -281.446615 0.9389 BFGS: 136 18:41:08 -281.485660 0.7515 BFGS: 137 18:41:10 -281.523382 0.7087 BFGS: 138 18:41:12 -281.566840 0.6761 BFGS: 139 18:41:13 -281.611087 0.6340 BFGS: 140 18:41:14 -281.657440 0.6766 BFGS: 141 18:41:16 -281.705228 0.8490 BFGS: 142 18:41:17 -281.760289 1.0804 BFGS: 143 18:41:19 -281.825373 1.6091 BFGS: 144 18:41:20 -281.860535 1.4036 BFGS: 145 18:41:22 -281.909129 1.2310 BFGS: 146 18:41:25 -281.952973 1.0840 BFGS: 147 18:41:26 -282.000127 0.9973 BFGS: 148 18:41:27 -282.031079 0.8352 BFGS: 149 18:41:27 -282.044247 0.9979 BFGS: 150 18:41:28 -282.077082 0.4984 BFGS: 151 18:41:29 -282.101101 0.4439 BFGS: 152 18:41:30 -282.127599 0.5202 BFGS: 153 18:41:31 -282.188662 0.5440 BFGS: 154 18:41:32 -282.215238 0.5117 BFGS: 155 18:41:34 -282.242211 1.0145 BFGS: 156 18:41:36 -282.275151 0.9546 BFGS: 157 18:41:37 -282.308645 0.8286 BFGS: 158 18:41:38 -282.345723 0.6687 BFGS: 159 18:41:39 -282.377748 0.5831 BFGS: 160 18:41:41 -282.409057 0.6237 BFGS: 161 18:41:42 -282.441148 0.8328 BFGS: 162 18:41:42 -282.477356 0.9733 BFGS: 163 18:41:44 -282.519791 1.0094 BFGS: 164 18:41:46 -282.571986 0.9389 BFGS: 165 18:41:47 -282.597689 1.0259 BFGS: 166 18:41:48 -282.659246 1.8778 BFGS: 167 18:41:49 -282.716154 1.0049 BFGS: 168 18:41:51 -282.757747 4.6156 BFGS: 169 18:41:54 -282.854414 1.9517 BFGS: 170 18:41:56 -282.916252 1.7437 BFGS: 171 18:41:58 -283.013060 1.3347 BFGS: 172 18:41:59 -283.075466 1.1694 BFGS: 173 18:42:00 -283.132274 1.3382 BFGS: 174 18:42:01 -283.180976 0.8563 BFGS: 175 18:42:03 -283.207745 1.0773 BFGS: 176 18:42:06 -283.236954 0.6665 BFGS: 177 18:42:07 -283.268309 0.5405 BFGS: 178 18:42:07 -283.301572 0.6248 BFGS: 179 18:42:09 -283.319971 0.6779 BFGS: 180 18:42:11 -283.354992 0.6020 BFGS: 181 18:42:12 -283.380655 0.5420 BFGS: 182 18:42:14 -283.406489 0.4773 BFGS: 183 18:42:16 -283.433740 0.4377 BFGS: 184 18:42:19 -283.465250 0.4383 BFGS: 185 18:42:20 -283.482188 0.4458 BFGS: 186 18:42:21 -283.511985 0.4354 BFGS: 187 18:42:22 -283.531831 0.4040 BFGS: 188 18:42:24 -283.549025 0.3745 BFGS: 189 18:42:25 -283.564655 0.3369 BFGS: 190 18:42:26 -283.581145 0.3027 BFGS: 191 18:42:29 -283.595035 0.3159 BFGS: 192 18:42:31 -283.605008 0.2660 BFGS: 193 18:42:32 -283.619959 0.3453 BFGS: 194 18:42:33 -283.633521 0.2617 BFGS: 195 18:42:35 -283.647591 0.2871 BFGS: 196 18:42:36 -283.660217 0.2862 BFGS: 197 18:42:37 -283.672037 0.3156 BFGS: 198 18:42:38 -283.682668 0.3363 BFGS: 199 18:42:40 -283.701180 0.3744 BFGS: 200 18:42:42 -283.713174 0.3881 BFGS: 201 18:42:43 -283.732559 0.3984 BFGS: 202 18:42:44 -283.743974 0.3983 BFGS: 203 18:42:46 -283.760760 0.4024 BFGS: 204 18:42:47 -283.777406 0.4061 BFGS: 205 18:42:47 -283.785143 0.4021 BFGS: 206 18:42:49 -283.796932 0.3947 BFGS: 207 18:42:51 -283.807045 0.3753 BFGS: 208 18:42:52 -283.820614 0.3610 BFGS: 209 18:42:55 -283.832218 0.3536 BFGS: 210 18:42:56 -283.843989 0.3397 BFGS: 211 18:42:58 -283.855082 0.7440 BFGS: 212 18:42:59 -283.871342 0.3869 BFGS: 213 18:43:01 -283.877617 0.4938 BFGS: 214 18:43:03 -283.886188 0.4773 BFGS: 215 18:43:04 -283.899204 0.3562 BFGS: 216 18:43:06 -283.917075 0.4295 BFGS: 217 18:43:07 -283.933842 0.5255 BFGS: 218 18:43:08 -283.952783 0.4962 BFGS: 219 18:43:09 -283.968664 0.4853 BFGS: 220 18:43:11 -283.990019 0.5347 BFGS: 221 18:43:12 -283.995878 0.4676 BFGS: 222 18:43:13 -284.008837 0.4565 BFGS: 223 18:43:14 -284.021193 0.4255 BFGS: 224 18:43:15 -284.034224 0.4378 BFGS: 225 18:43:16 -284.046669 0.4686 BFGS: 226 18:43:18 -284.063987 0.4670 BFGS: 227 18:43:21 -284.083849 0.4999 BFGS: 228 18:43:23 -284.100437 0.4132 BFGS: 229 18:43:24 -284.117269 0.5693 BFGS: 230 18:43:25 -284.131957 0.5959 BFGS: 231 18:43:26 -284.146199 0.4537 BFGS: 232 18:43:28 -284.157166 0.6595 BFGS: 233 18:43:29 -284.171992 0.4772 BFGS: 234 18:43:30 -284.191223 0.4867 BFGS: 235 18:43:32 -284.200582 0.5132 BFGS: 236 18:43:33 -284.214364 0.5101 BFGS: 237 18:43:35 -284.226295 0.7726 BFGS: 238 18:43:36 -284.241579 0.5367 BFGS: 239 18:43:38 -284.261341 0.5421 BFGS: 240 18:43:40 -284.278132 0.5354 BFGS: 241 18:43:42 -284.290697 0.5382 BFGS: 242 18:43:44 -284.300514 0.5354 BFGS: 243 18:43:45 -284.312112 0.8225 BFGS: 244 18:43:46 -284.329856 0.5187 BFGS: 245 18:43:46 -284.343029 0.5056 BFGS: 246 18:43:47 -284.355816 0.4923 BFGS: 247 18:43:48 -284.367755 0.4764 BFGS: 248 18:43:49 -284.380539 0.4825 BFGS: 249 18:43:50 -284.392963 0.4469 BFGS: 250 18:43:52 -284.403959 0.4428 BFGS: 251 18:43:54 -284.413641 0.4139 BFGS: 252 18:43:55 -284.423240 0.4036 BFGS: 253 18:43:56 -284.438046 0.3735 BFGS: 254 18:43:57 -284.445144 0.3816 BFGS: 255 18:43:58 -284.460276 0.3339 BFGS: 256 18:44:01 -284.469469 0.3353 BFGS: 257 18:44:03 -284.475934 0.3137 BFGS: 258 18:44:04 -284.485699 0.3225 BFGS: 259 18:44:05 -284.496158 0.3103 BFGS: 260 18:44:06 -284.504596 0.3213 BFGS: 261 18:44:07 -284.513065 0.3284 BFGS: 262 18:44:08 -284.521063 0.3307 BFGS: 263 18:44:08 -284.532398 0.3402 BFGS: 264 18:44:08 -284.540724 0.3333 BFGS: 265 18:44:09 -284.551728 0.3476 BFGS: 266 18:44:10 -284.561813 0.3347 BFGS: 267 18:44:11 -284.572796 0.3499 BFGS: 268 18:44:11 -284.586175 0.5851 BFGS: 269 18:44:12 -284.596979 0.5784 BFGS: 270 18:44:14 -284.607148 0.5764 BFGS: 271 18:44:15 -284.623810 0.6253 BFGS: 272 18:44:17 -284.634091 0.6483 BFGS: 273 18:44:18 -284.651837 0.8060 BFGS: 274 18:44:19 -284.664277 0.8709 BFGS: 275 18:44:21 -284.672557 0.9855 BFGS: 276 18:44:24 -284.693442 1.0342 BFGS: 277 18:44:25 -284.706824 1.2417 BFGS: 278 18:44:26 -284.732901 1.2683 BFGS: 279 18:44:28 -284.748182 1.4864 BFGS: 280 18:44:30 -284.766949 1.1369 BFGS: 281 18:44:31 -284.800042 0.9318 BFGS: 282 18:44:33 -284.814728 0.4892 BFGS: 283 18:44:34 -284.828237 0.4312 BFGS: 284 18:44:35 -284.841410 0.4765 BFGS: 285 18:44:36 -284.853872 0.3438 BFGS: 286 18:44:37 -284.861423 0.3575 BFGS: 287 18:44:38 -284.869617 0.2057 BFGS: 288 18:44:40 -284.884042 0.2443 BFGS: 289 18:44:41 -284.891304 0.2638 BFGS: 290 18:44:43 -284.894542 0.2802 BFGS: 291 18:44:44 -284.900643 0.2764 BFGS: 292 18:44:45 -284.904646 0.3495 BFGS: 293 18:44:47 -284.907911 0.3816 BFGS: 294 18:44:49 -284.907440 0.3975 BFGS: 295 18:44:51 -284.913186 0.4306 BFGS: 296 18:44:52 -284.922019 0.4072 BFGS: 297 18:44:54 -284.926311 0.3862 BFGS: 298 18:44:55 -284.943556 0.3850 BFGS: 299 18:44:57 -284.945771 0.4510 BFGS: 300 18:44:59 -284.950534 0.2761 BFGS: 301 18:45:02 -284.969011 0.5480 BFGS: 302 18:45:03 -284.975376 0.4941 BFGS: 303 18:45:05 -284.979387 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20:37:05 -285.458775 0.0131 BFGS: 8563 20:37:05 -285.460766 0.0127 BFGS: 8564 20:37:06 -285.460766 0.0127 BFGS: 8565 20:37:07 -285.459558 0.1784 BFGS: 8566 20:37:08 -285.457863 0.0433 BFGS: 8567 20:37:09 -285.461258 0.0135 BFGS: 8568 20:37:10 -285.461257 0.0132 BFGS: 8569 20:37:10 -285.459557 0.1787 BFGS: 8570 20:37:11 -285.461256 0.0129 BFGS: 8571 20:37:12 -285.460766 0.0127 BFGS: 8572 20:37:12 -285.459560 0.1742 BFGS: 8573 20:37:13 -285.458775 0.0131 BFGS: 8574 20:37:13 -285.461256 0.0129 BFGS: 8575 20:37:14 -285.461256 0.0128 BFGS: 8576 20:37:14 -285.459557 0.1787 BFGS: 8577 20:37:15 -285.458775 0.0131 BFGS: 8578 20:37:15 -285.461256 0.0130 BFGS: 8579 20:37:15 -285.461256 0.0129 BFGS: 8580 20:37:16 -285.459557 0.1786 BFGS: 8581 20:37:17 -285.460766 0.0127 BFGS: 8582 20:37:18 -285.457863 0.0433 BFGS: 8583 20:37:18 -285.460766 0.0127 BFGS: 8584 20:37:19 -285.458775 0.0131 BFGS: 8585 20:37:20 -285.460766 0.0127 BFGS: 8586 20:37:20 -285.460766 0.0127 BFGS: 8587 20:37:21 -285.456521 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20:37:37 -285.456519 0.1803 BFGS: 8614 20:37:38 -285.461256 0.0128 BFGS: 8615 20:37:38 -285.460766 0.0127 BFGS: 8616 20:37:39 -285.459558 0.1779 BFGS: 8617 20:37:40 -285.458775 0.0131 BFGS: 8618 20:37:41 -285.461256 0.0128 BFGS: 8619 20:37:41 -285.460766 0.0127 BFGS: 8620 20:37:42 -285.459560 0.1763 BFGS: 8621 20:37:43 -285.460766 0.0127 BFGS: 8622 20:37:43 -285.458775 0.0131 BFGS: 8623 20:37:44 -285.458775 0.0131 BFGS: 8624 20:37:45 -285.461262 0.0144 BFGS: 8625 20:37:45 -285.461258 0.0133 BFGS: 8626 20:37:46 -285.456519 0.1804 BFGS: 8627 20:37:47 -285.461257 0.0131 BFGS: 8628 20:37:47 -285.461257 0.0129 BFGS: 8629 20:37:48 -285.456519 0.1804 BFGS: 8630 20:37:49 -285.461256 0.0128 BFGS: 8631 20:37:49 -285.460766 0.0127 BFGS: 8632 20:37:50 -285.459559 0.1778 BFGS: 8633 20:37:51 -285.458775 0.0131 BFGS: 8634 20:37:51 -285.461256 0.0128 BFGS: 8635 20:37:52 -285.460766 0.0127 BFGS: 8636 20:37:53 -285.459560 0.1758 BFGS: 8637 20:37:53 -285.460766 0.0127 BFGS: 8638 20:37:54 -285.458775 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20:38:08 -285.460766 0.0125 BFGS: 8665 20:38:08 -285.456524 0.1805 BFGS: 8666 20:38:09 -285.460766 0.0126 BFGS: 8667 20:38:10 -285.460766 0.0126 BFGS: 8668 20:38:11 -285.456523 0.1806 BFGS: 8669 20:38:12 -285.457864 0.0431 BFGS: 8670 20:38:12 -285.460766 0.0123 BFGS: 8671 20:38:13 -285.460766 0.0124 BFGS: 8672 20:38:13 -285.456523 0.1806 BFGS: 8673 20:38:14 -285.460766 0.0125 BFGS: 8674 20:38:15 -285.460766 0.0126 BFGS: 8675 20:38:15 -285.456522 0.1807 BFGS: 8676 20:38:16 -285.457864 0.0431 BFGS: 8677 20:38:17 -285.460766 0.0123 BFGS: 8678 20:38:17 -285.460766 0.0124 BFGS: 8679 20:38:18 -285.456522 0.1808 BFGS: 8680 20:38:18 -285.460766 0.0125 BFGS: 8681 20:38:19 -285.460766 0.0126 BFGS: 8682 20:38:20 -285.456521 0.1808 BFGS: 8683 20:38:20 -285.457864 0.0431 BFGS: 8684 20:38:21 -285.460766 0.0122 BFGS: 8685 20:38:22 -285.460766 0.0123 BFGS: 8686 20:38:23 -285.456521 0.1808 BFGS: 8687 20:38:23 -285.460766 0.0125 BFGS: 8688 20:38:24 -285.460766 0.0126 BFGS: 8689 20:38:24 -285.456521 0.1808 BFGS: 8690 20:38:25 -285.457864 0.0431 BFGS: 8691 20:38:26 -285.460766 0.0121 BFGS: 8692 20:38:26 -285.460766 0.0123 BFGS: 8693 20:38:27 -285.456520 0.1808 BFGS: 8694 20:38:28 -285.460766 0.0125 BFGS: 8695 20:38:28 -285.460766 0.0126 BFGS: 8696 20:38:29 -285.456520 0.1808 BFGS: 8697 20:38:30 -285.457864 0.0431 BFGS: 8698 20:38:30 -285.461256 0.0121 BFGS: 8699 20:38:32 -285.460766 0.0123 BFGS: 8700 20:38:32 -285.456519 0.1808 BFGS: 8701 20:38:33 -285.460766 0.0125 BFGS: 8702 20:38:34 -285.460766 0.0126 BFGS: 8703 20:38:35 -285.456519 0.1807 BFGS: 8704 20:38:35 -285.457864 0.0431 BFGS: 8705 20:38:36 -285.461256 0.0121 BFGS: 8706 20:38:37 -285.460766 0.0122 BFGS: 8707 20:38:37 -285.456519 0.1807 BFGS: 8708 20:38:38 -285.460766 0.0124 BFGS: 8709 20:38:39 -285.460766 0.0126 BFGS: 8710 20:38:39 -285.456518 0.1807 BFGS: 8711 20:38:39 -285.457864 0.0430 BFGS: 8712 20:38:40 -285.461256 0.0120 BFGS: 8713 20:38:41 -285.460767 0.0122 BFGS: 8714 20:38:42 -285.456518 0.1807 BFGS: 8715 20:38:42 -285.460766 0.0124 BFGS: 8716 20:38:43 -285.460766 0.0126 BFGS: 8717 20:38:44 -285.456518 0.1807 BFGS: 8718 20:38:45 -285.457864 0.0430 BFGS: 8719 20:38:45 -285.461256 0.0120 BFGS: 8720 20:38:46 -285.460767 0.0122 BFGS: 8721 20:38:46 -285.456517 0.1807 BFGS: 8722 20:38:47 -285.460766 0.0125 BFGS: 8723 20:38:48 -285.460766 0.0126 BFGS: 8724 20:38:49 -285.456517 0.1807 BFGS: 8725 20:38:50 -285.457864 0.0430 BFGS: 8726 20:38:51 -285.461256 0.0120 BFGS: 8727 20:38:52 -285.461256 0.0122 BFGS: 8728 20:38:52 -285.456517 0.1807 BFGS: 8729 20:38:53 -285.460766 0.0124 BFGS: 8730 20:38:53 -285.460766 0.0126 BFGS: 8731 20:38:54 -285.456517 0.1807 BFGS: 8732 20:38:54 -285.457864 0.0430 BFGS: 8733 20:38:56 -285.461256 0.0120 BFGS: 8734 20:38:56 -285.461256 0.0122 BFGS: 8735 20:38:57 -285.456517 0.1807 BFGS: 8736 20:38:58 -285.460766 0.0124 BFGS: 8737 20:38:59 -285.460766 0.0126 BFGS: 8738 20:39:00 -285.456517 0.1807 BFGS: 8739 20:39:00 -285.457864 0.0430 BFGS: 8740 20:39:01 -285.461256 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20:39:15 -285.461256 0.0122 BFGS: 8767 20:39:16 -285.456515 0.1807 BFGS: 8768 20:39:17 -285.460766 0.0125 BFGS: 8769 20:39:17 -285.460766 0.0127 BFGS: 8770 20:39:19 -285.456515 0.1807 BFGS: 8771 20:39:19 -285.457863 0.0429 BFGS: 8772 20:39:20 -285.461256 0.0120 BFGS: 8773 20:39:20 -285.461256 0.0122 BFGS: 8774 20:39:21 -285.456515 0.1807 BFGS: 8775 20:39:21 -285.460767 0.0125 BFGS: 8776 20:39:22 -285.460766 0.0127 BFGS: 8777 20:39:23 -285.456515 0.1807 BFGS: 8778 20:39:23 -285.457864 0.0429 BFGS: 8779 20:39:25 -285.461257 0.0120 BFGS: 8780 20:39:26 -285.461256 0.0122 BFGS: 8781 20:39:26 -285.456515 0.1807 BFGS: 8782 20:39:27 -285.460767 0.0124 BFGS: 8783 20:39:28 -285.460766 0.0127 BFGS: 8784 20:39:29 -285.456515 0.1807 BFGS: 8785 20:39:29 -285.458775 0.0133 BFGS: 8786 20:39:30 -285.460766 0.0127 BFGS: 8787 20:39:30 -285.460766 0.0128 BFGS: 8788 20:39:31 -285.456514 0.1807 BFGS: 8789 20:39:31 -285.457863 0.0428 BFGS: 8790 20:39:32 -285.461256 0.0121 BFGS: 8791 20:39:32 -285.461256 0.0123 BFGS: 8792 20:39:33 -285.456514 0.1807 BFGS: 8793 20:39:33 -285.460766 0.0125 BFGS: 8794 20:39:34 -285.460766 0.0127 BFGS: 8795 20:39:34 -285.456514 0.1806 BFGS: 8796 20:39:35 -285.457863 0.0428 BFGS: 8797 20:39:36 -285.461257 0.0120 BFGS: 8798 20:39:36 -285.461256 0.0123 BFGS: 8799 20:39:37 -285.456514 0.1806 BFGS: 8800 20:39:37 -285.460767 0.0125 BFGS: 8801 20:39:38 -285.460766 0.0127 BFGS: 8802 20:39:39 -285.456514 0.1806 BFGS: 8803 20:39:39 -285.457863 0.0429 BFGS: 8804 20:39:39 -285.461257 0.0120 BFGS: 8805 20:39:39 -285.461256 0.0122 BFGS: 8806 20:39:39 -285.456514 0.1806 BFGS: 8807 20:39:39 -285.460767 0.0125 BFGS: 8808 20:39:40 -285.460766 0.0127 BFGS: 8809 20:39:40 -285.456514 0.1806 BFGS: 8810 20:39:41 -285.458775 0.0133 BFGS: 8811 20:39:42 -285.460766 0.0127 BFGS: 8812 20:39:43 -285.460766 0.0128 BFGS: 8813 20:39:43 -285.456514 0.1806 BFGS: 8814 20:39:44 -285.457863 0.0428 BFGS: 8815 20:39:45 -285.461257 0.0121 BFGS: 8816 20:39:46 -285.461256 0.0123 BFGS: 8817 20:39:46 -285.456513 0.1806 BFGS: 8818 20:39:47 -285.460767 0.0126 BFGS: 8819 20:39:47 -285.460766 0.0128 BFGS: 8820 20:39:48 -285.456513 0.1806 BFGS: 8821 20:39:48 -285.457863 0.0428 BFGS: 8822 20:39:49 -285.461257 0.0120 BFGS: 8823 20:39:50 -285.461256 0.0123 BFGS: 8824 20:39:50 -285.456513 0.1806 BFGS: 8825 20:39:50 -285.460767 0.0125 BFGS: 8826 20:39:50 -285.460766 0.0127 BFGS: 8827 20:39:50 -285.456513 0.1806 BFGS: 8828 20:39:51 -285.457863 0.0429 BFGS: 8829 20:39:51 -285.461257 0.0120 BFGS: 8830 20:39:51 -285.461256 0.0122 BFGS: 8831 20:39:52 -285.456513 0.1806 BFGS: 8832 20:39:53 -285.460767 0.0125 BFGS: 8833 20:39:54 -285.460766 0.0127 BFGS: 8834 20:39:55 -285.456513 0.1806 BFGS: 8835 20:39:55 -285.458775 0.0133 BFGS: 8836 20:39:55 -285.460766 0.0127 BFGS: 8837 20:39:56 -285.460766 0.0128 BFGS: 8838 20:39:57 -285.456513 0.1806 BFGS: 8839 20:39:58 -285.457863 0.0428 BFGS: 8840 20:39:59 -285.461257 0.0121 BFGS: 8841 20:39:59 -285.461256 0.0123 BFGS: 8842 20:39:59 -285.456512 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0.0131 BFGS: 9914 20:51:21 -285.460767 0.0128 BFGS: 9915 20:51:21 -285.460767 0.0128 BFGS: 9916 20:51:21 -285.456511 0.1805 BFGS: 9917 20:51:21 -285.458775 0.0131 BFGS: 9918 20:51:21 -285.461257 0.0128 BFGS: 9919 20:51:21 -285.460767 0.0128 BFGS: 9920 20:51:22 -285.459551 0.1798 BFGS: 9921 20:51:22 -285.458775 0.0131 BFGS: 9922 20:51:22 -285.461257 0.0128 BFGS: 9923 20:51:22 -285.460767 0.0128 BFGS: 9924 20:51:22 -285.459552 0.1798 BFGS: 9925 20:51:23 -285.460766 0.0127 BFGS: 9926 20:51:23 -285.457863 0.0432 BFGS: 9927 20:51:23 -285.458775 0.0131 BFGS: 9928 20:51:24 -285.460766 0.0127 BFGS: 9929 20:51:25 -285.460766 0.0127 BFGS: 9930 20:51:25 -285.456512 0.1805 BFGS: 9931 20:51:26 -285.457863 0.0432 BFGS: 9932 20:51:26 -285.461259 0.0131 BFGS: 9933 20:51:27 -285.461258 0.0130 BFGS: 9934 20:51:27 -285.456512 0.1805 BFGS: 9935 20:51:28 -285.461257 0.0128 BFGS: 9936 20:51:28 -285.460767 0.0127 BFGS: 9937 20:51:29 -285.456515 0.1805 BFGS: 9938 20:51:29 -285.458775 0.0131 BFGS: 9939 20:51:30 -285.460767 0.0128 BFGS: 9940 20:51:30 -285.460767 0.0128 BFGS: 9941 20:51:31 -285.456512 0.1805 BFGS: 9942 20:51:31 -285.458775 0.0131 BFGS: 9943 20:51:32 -285.461257 0.0128 BFGS: 9944 20:51:32 -285.460767 0.0128 BFGS: 9945 20:51:33 -285.459552 0.1798 BFGS: 9946 20:51:34 -285.460766 0.0127 BFGS: 9947 20:51:34 -285.457863 0.0432 BFGS: 9948 20:51:35 -285.458775 0.0131 BFGS: 9949 20:51:36 -285.460766 0.0127 BFGS: 9950 20:51:36 -285.460766 0.0127 BFGS: 9951 20:51:37 -285.456513 0.1805 BFGS: 9952 20:51:37 -285.457863 0.0432 BFGS: 9953 20:51:38 -285.461259 0.0131 BFGS: 9954 20:51:38 -285.461258 0.0130 BFGS: 9955 20:51:39 -285.456512 0.1805 BFGS: 9956 20:51:39 -285.461257 0.0128 BFGS: 9957 20:51:40 -285.460767 0.0127 BFGS: 9958 20:51:41 -285.456516 0.1805 BFGS: 9959 20:51:41 -285.458775 0.0131 BFGS: 9960 20:51:42 -285.461257 0.0128 BFGS: 9961 20:51:43 -285.460767 0.0128 BFGS: 9962 20:51:44 -285.459553 0.1796 BFGS: 9963 20:51:44 -285.458775 0.0131 BFGS: 9964 20:51:45 -285.461257 0.0128 BFGS: 9965 20:51:45 -285.460767 0.0128 BFGS: 9966 20:51:47 -285.459553 0.1797 BFGS: 9967 20:51:48 -285.460766 0.0127 BFGS: 9968 20:51:48 -285.457863 0.0432 BFGS: 9969 20:51:49 -285.458775 0.0131 BFGS: 9970 20:51:49 -285.460766 0.0127 BFGS: 9971 20:51:49 -285.460766 0.0127 BFGS: 9972 20:51:50 -285.456513 0.1805 BFGS: 9973 20:51:51 -285.457863 0.0432 BFGS: 9974 20:51:53 -285.461259 0.0131 BFGS: 9975 20:51:53 -285.461258 0.0130 BFGS: 9976 20:51:54 -285.456513 0.1805 BFGS: 9977 20:51:54 -285.461257 0.0129 BFGS: 9978 20:51:55 -285.460767 0.0127 BFGS: 9979 20:51:55 -285.459551 0.1799 BFGS: 9980 20:51:56 -285.458775 0.0131 BFGS: 9981 20:51:57 -285.461257 0.0128 BFGS: 9982 20:51:57 -285.460767 0.0128 BFGS: 9983 20:51:59 -285.459552 0.1797 BFGS: 9984 20:51:59 -285.460766 0.0127 BFGS: 9985 20:51:59 -285.457863 0.0432 BFGS: 9986 20:52:00 -285.458775 0.0131 BFGS: 9987 20:52:01 -285.460766 0.0127 BFGS: 9988 20:52:02 -285.460766 0.0127 BFGS: 9989 20:52:02 -285.456514 0.1805 BFGS: 9990 20:52:02 -285.457863 0.0432 BFGS: 9991 20:52:03 -285.461259 0.0131 BFGS: 9992 20:52:04 -285.461258 0.0130 BFGS: 9993 20:52:05 -285.456514 0.1805 BFGS: 9994 20:52:05 -285.461257 0.0128 BFGS: 9995 20:52:06 -285.460767 0.0127 BFGS: 9996 20:52:07 -285.459552 0.1799 BFGS: 9997 20:52:08 -285.458775 0.0131 BFGS: 9998 20:52:09 -285.461257 0.0128 BFGS: 9999 20:52:09 -285.460767 0.0128 BFGS: 10000 20:52:10 -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