element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 00:55:37 -706.357465 1.0818 BFGS: 1 00:55:39 -707.412374 0.8188 BFGS: 2 00:55:40 -706.047032 10.6033 BFGS: 3 00:55:41 -708.526659 1.4379 BFGS: 4 00:55:42 -708.661612 0.4486 BFGS: 5 00:55:42 -708.821340 0.4151 BFGS: 6 00:55:42 -709.001459 0.4235 BFGS: 7 00:55:43 -709.120397 0.6579 BFGS: 8 00:55:44 -707.493050 12.7391 BFGS: 9 00:55:45 -709.194168 0.7731 BFGS: 10 00:55:45 -709.223585 0.7592 BFGS: 11 00:55:46 -709.224703 1.9150 BFGS: 12 00:55:47 -709.270562 0.4814 BFGS: 13 00:55:47 -709.283134 0.3273 BFGS: 14 00:55:47 -709.300083 0.7722 BFGS: 15 00:55:48 -709.312796 0.4979 BFGS: 16 00:55:48 -709.351673 0.2847 BFGS: 17 00:55:49 -709.377943 0.2982 BFGS: 18 00:55:50 -709.402854 0.3244 BFGS: 19 00:55:51 -709.429211 0.4012 BFGS: 20 00:55:51 -709.456735 0.4272 BFGS: 21 00:55:52 -709.484598 0.4148 BFGS: 22 00:55:52 -709.511986 0.3746 BFGS: 23 00:55:53 -709.538275 0.3172 BFGS: 24 00:55:54 -709.563092 0.2515 BFGS: 25 00:55:54 -709.586310 0.2256 BFGS: 26 00:55:55 -709.607995 0.2110 BFGS: 27 00:55:55 -709.628337 0.1973 BFGS: 28 00:55:56 -709.647550 0.1832 BFGS: 29 00:55:56 -709.665727 0.1697 BFGS: 30 00:55:57 -709.683410 0.1593 BFGS: 31 00:55:57 -709.700693 0.1497 BFGS: 32 00:55:58 -709.718549 0.1674 BFGS: 33 00:55:58 -709.735284 0.1932 BFGS: 34 00:55:58 -709.752209 0.2079 BFGS: 35 00:55:58 -709.768267 0.2094 BFGS: 36 00:55:59 -709.783904 0.2247 BFGS: 37 00:55:59 -709.799469 0.2265 BFGS: 38 00:55:59 -709.814871 0.2306 BFGS: 39 00:55:59 -709.830139 0.2267 BFGS: 40 00:55:59 -709.845234 0.2220 BFGS: 41 00:56:00 -709.860153 0.2118 BFGS: 42 00:56:00 -709.874865 0.1998 BFGS: 43 00:56:01 -709.889357 0.1836 BFGS: 44 00:56:01 -709.903594 0.1657 BFGS: 45 00:56:02 -709.917544 0.1447 BFGS: 46 00:56:02 -709.931151 0.1228 BFGS: 47 00:56:02 -709.944349 0.1004 BFGS: 48 00:56:03 -709.957039 0.0840 BFGS: 49 00:56:03 -709.969094 0.0818 BFGS: 50 00:56:04 -709.980340 0.0838 BFGS: 51 00:56:04 -709.990534 0.1134 BFGS: 52 00:56:05 -709.998964 0.1607 BFGS: 53 00:56:05 -710.001195 0.2448 BFGS: 54 00:56:05 -710.004916 0.2303 BFGS: 55 00:56:06 -709.655529 3.8442 BFGS: 56 00:56:06 -710.012292 0.2445 BFGS: 57 00:56:06 -710.018588 0.1060 BFGS: 58 00:56:07 -710.031792 0.0601 BFGS: 59 00:56:07 -710.036977 0.1650 BFGS: 60 00:56:08 -710.043172 0.1594 BFGS: 61 00:56:08 -710.050231 0.1438 BFGS: 62 00:56:08 -710.057169 0.1055 BFGS: 63 00:56:09 -710.064685 0.0514 BFGS: 64 00:56:09 -710.070766 0.0452 BFGS: 65 00:56:10 -710.075541 0.0626 BFGS: 66 00:56:10 -710.077844 0.1481 BFGS: 67 00:56:11 -710.082060 0.0567 BFGS: 68 00:56:11 -710.081582 0.0494 BFGS: 69 00:56:11 -710.081154 0.0463 BFGS: 70 00:56:12 -710.081993 0.0434 BFGS: 71 00:56:12 -710.085058 0.0384 BFGS: 72 00:56:12 -710.088203 0.0372 BFGS: 73 00:56:13 -710.094832 0.0496 BFGS: 74 00:56:13 -710.111022 0.1217 BFGS: 75 00:56:14 -710.132226 0.0962 BFGS: 76 00:56:14 -710.144593 0.1286 BFGS: 77 00:56:15 -710.154876 0.0439 BFGS: 78 00:56:16 -710.165443 0.0379 BFGS: 79 00:56:16 -710.168605 0.0364 BFGS: 80 00:56:16 -710.170764 0.0366 BFGS: 81 00:56:17 -710.173241 0.0508 BFGS: 82 00:56:17 -710.171016 0.0734 BFGS: 83 00:56:18 -710.169426 0.0782 BFGS: 84 00:56:18 -710.169312 0.0369 BFGS: 85 00:56:19 -710.170439 0.0360 BFGS: 86 00:56:19 -710.172170 0.0432 BFGS: 87 00:56:20 -710.173816 0.0484 BFGS: 88 00:56:20 -710.174802 0.0370 BFGS: 89 00:56:21 -710.175106 0.0355 BFGS: 90 00:56:21 -710.175136 0.0343 BFGS: 91 00:56:22 -710.175257 0.0440 BFGS: 92 00:56:22 -710.175861 0.0479 BFGS: 93 00:56:22 -710.177422 0.0368 BFGS: 94 00:56:22 -710.180367 0.0423 BFGS: 95 00:56:23 -710.185413 0.0492 BFGS: 96 00:56:23 -710.186539 0.0631 BFGS: 97 00:56:24 -710.189672 0.0664 BFGS: 98 00:56:24 -710.192385 0.0687 BFGS: 99 00:56:25 -710.194765 0.0633 BFGS: 100 00:56:26 -710.196807 0.0563 BFGS: 101 00:56:26 -710.198576 0.0512 BFGS: 102 00:56:27 -710.200148 0.0438 BFGS: 103 00:56:27 -710.201809 0.0450 BFGS: 104 00:56:27 -710.202853 0.0368 BFGS: 105 00:56:28 -710.202652 0.0423 BFGS: 106 00:56:28 -710.202306 0.0163 BFGS: 107 00:56:29 -710.202604 0.0081 BFGS: 108 00:56:29 -710.202647 0.0051 BFGS: 109 00:56:29 -710.202738 0.0029 BFGS: 110 00:56:30 -710.202770 0.0015 BFGS: 111 00:56:30 -710.202782 0.0005 BFGS: 112 00:56:31 -710.202781 0.0004 BFGS: 113 00:56:31 -710.202782 0.0003 BFGS: 114 00:56:32 -710.202782 0.0002 BFGS: 115 00:56:32 -710.202783 0.0001 BFGS: 116 00:56:32 -710.202783 0.0001 BFGS: 117 00:56:33 -710.202783 0.0001 BFGS: 118 00:56:33 -710.202782 0.0001 BFGS: 119 00:56:34 -710.202781 0.0002 BFGS: 120 00:56:34 -710.202777 0.0002 BFGS: 121 00:56:34 -710.202770 0.0001 BFGS: 122 00:56:35 -710.202762 0.0002 BFGS: 123 00:56:35 -710.202753 0.0002 BFGS: 124 00:56:35 -710.202749 0.0002 BFGS: 125 00:56:36 -710.202751 0.0002 BFGS: 126 00:56:36 -710.202756 0.0001 BFGS: 127 00:56:37 -710.202759 0.0000 BFGS: 128 00:56:37 -710.202759 0.0000 BFGS: 129 00:56:38 -710.202760 0.0000 BFGS: 130 00:56:38 -710.202760 0.0000 BFGS: 131 00:56:39 -710.202760 0.0000 BFGS: 132 00:56:39 -710.202760 0.0000 BFGS: 133 00:56:39 -710.202760 0.0000 BFGS: 134 00:56:40 -710.202760 0.0000 BFGS: 135 00:56:40 -710.202760 0.0000 BFGS: 136 00:56:41 -710.202760 0.0000 BFGS: 137 00:56:41 -710.202760 0.0000 BFGS: 138 00:56:42 -710.202760 0.0000 BFGS: 139 00:56:42 -710.202760 0.0000 BFGS: 140 00:56:43 -710.202760 0.0000 BFGS: 141 00:56:43 -710.202760 0.0000 BFGS: 142 00:56:43 -710.202760 0.0000 BFGS: 143 00:56:44 -710.202760 0.0000 BFGS: 144 00:56:44 -710.202760 0.0000 BFGS: 145 00:56:45 -710.202760 0.0000 BFGS: 146 00:56:45 -710.202760 0.0000 BFGS: 147 00:56:46 -710.202760 0.0000 BFGS: 148 00:56:46 -710.202760 0.0000 BFGS: 149 00:56:47 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01:35:18 -710.202760 0.0000 BFGS: 9791 01:35:18 -710.202760 0.0000 BFGS: 9792 01:35:18 -710.202760 0.0000 BFGS: 9793 01:35:18 -710.202760 0.0000 BFGS: 9794 01:35:19 -710.202760 0.0000 BFGS: 9795 01:35:19 -710.202760 0.0000 BFGS: 9796 01:35:19 -710.202760 0.0000 BFGS: 9797 01:35:19 -710.202760 0.0000 BFGS: 9798 01:35:19 -710.202760 0.0000 BFGS: 9799 01:35:19 -710.202760 0.0000 BFGS: 9800 01:35:19 -710.202760 0.0000 BFGS: 9801 01:35:19 -710.202760 0.0000 BFGS: 9802 01:35:19 -710.202760 0.0000 BFGS: 9803 01:35:19 -710.202760 0.0000 BFGS: 9804 01:35:19 -710.202760 0.0000 BFGS: 9805 01:35:19 -710.202760 0.0000 BFGS: 9806 01:35:20 -710.202760 0.0000 BFGS: 9807 01:35:20 -710.202760 0.0000 BFGS: 9808 01:35:20 -710.202760 0.0000 BFGS: 9809 01:35:20 -710.202760 0.0000 BFGS: 9810 01:35:20 -710.202760 0.0000 BFGS: 9811 01:35:20 -710.202760 0.0000 BFGS: 9812 01:35:20 -710.202760 0.0000 BFGS: 9813 01:35:20 -710.202760 0.0000 BFGS: 9814 01:35:20 -710.202760 0.0000 BFGS: 9815 01:35:21 -710.202760 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01:35:23 -710.202760 0.0000 BFGS: 9842 01:35:23 -710.202760 0.0000 BFGS: 9843 01:35:23 -710.202760 0.0000 BFGS: 9844 01:35:23 -710.202760 0.0000 BFGS: 9845 01:35:24 -710.202760 0.0000 BFGS: 9846 01:35:24 -710.202760 0.0000 BFGS: 9847 01:35:24 -710.202760 0.0000 BFGS: 9848 01:35:24 -710.202760 0.0000 BFGS: 9849 01:35:24 -710.202760 0.0000 BFGS: 9850 01:35:24 -710.202760 0.0000 BFGS: 9851 01:35:24 -710.202760 0.0000 BFGS: 9852 01:35:24 -710.202760 0.0000 BFGS: 9853 01:35:24 -710.202760 0.0000 BFGS: 9854 01:35:24 -710.202760 0.0000 BFGS: 9855 01:35:24 -710.202760 0.0000 BFGS: 9856 01:35:24 -710.202760 0.0000 BFGS: 9857 01:35:24 -710.202760 0.0000 BFGS: 9858 01:35:25 -710.202760 0.0000 BFGS: 9859 01:35:25 -710.202760 0.0000 BFGS: 9860 01:35:25 -710.202760 0.0000 BFGS: 9861 01:35:25 -710.202760 0.0000 BFGS: 9862 01:35:25 -710.202760 0.0000 BFGS: 9863 01:35:25 -710.202760 0.0000 BFGS: 9864 01:35:25 -710.202760 0.0000 BFGS: 9865 01:35:25 -710.202760 0.0000 BFGS: 9866 01:35:25 -710.202760 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01:35:28 -710.202760 0.0000 BFGS: 9893 01:35:28 -710.202760 0.0000 BFGS: 9894 01:35:28 -710.202760 0.0000 BFGS: 9895 01:35:28 -710.202760 0.0000 BFGS: 9896 01:35:28 -710.202760 0.0000 BFGS: 9897 01:35:28 -710.202760 0.0000 BFGS: 9898 01:35:28 -710.202760 0.0000 BFGS: 9899 01:35:28 -710.202760 0.0000 BFGS: 9900 01:35:28 -710.202760 0.0000 BFGS: 9901 01:35:28 -710.202760 0.0000 BFGS: 9902 01:35:29 -710.202760 0.0000 BFGS: 9903 01:35:29 -710.202760 0.0000 BFGS: 9904 01:35:29 -710.202760 0.0000 BFGS: 9905 01:35:29 -710.202760 0.0000 BFGS: 9906 01:35:29 -710.202760 0.0000 BFGS: 9907 01:35:29 -710.202760 0.0000 BFGS: 9908 01:35:29 -710.202760 0.0000 BFGS: 9909 01:35:29 -710.202760 0.0000 BFGS: 9910 01:35:29 -710.202760 0.0000 BFGS: 9911 01:35:29 -710.202760 0.0000 BFGS: 9912 01:35:29 -710.202760 0.0000 BFGS: 9913 01:35:29 -710.202760 0.0000 BFGS: 9914 01:35:29 -710.202760 0.0000 BFGS: 9915 01:35:29 -710.202760 0.0000 BFGS: 9916 01:35:30 -710.202760 0.0000 BFGS: 9917 01:35:30 -710.202760 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01:35:34 -710.202760 0.0000 BFGS: 9944 01:35:34 -710.202760 0.0000 BFGS: 9945 01:35:34 -710.202760 0.0000 BFGS: 9946 01:35:34 -710.202760 0.0000 BFGS: 9947 01:35:34 -710.202760 0.0000 BFGS: 9948 01:35:34 -710.202760 0.0000 BFGS: 9949 01:35:34 -710.202760 0.0000 BFGS: 9950 01:35:34 -710.202760 0.0000 BFGS: 9951 01:35:35 -710.202760 0.0000 BFGS: 9952 01:35:35 -710.202760 0.0000 BFGS: 9953 01:35:35 -710.202760 0.0000 BFGS: 9954 01:35:35 -710.202760 0.0000 BFGS: 9955 01:35:35 -710.202760 0.0000 BFGS: 9956 01:35:35 -710.202760 0.0000 BFGS: 9957 01:35:35 -710.202760 0.0000 BFGS: 9958 01:35:35 -710.202760 0.0000 BFGS: 9959 01:35:35 -710.202760 0.0000 BFGS: 9960 01:35:36 -710.202760 0.0000 BFGS: 9961 01:35:36 -710.202760 0.0000 BFGS: 9962 01:35:36 -710.202760 0.0000 BFGS: 9963 01:35:36 -710.202760 0.0000 BFGS: 9964 01:35:36 -710.202760 0.0000 BFGS: 9965 01:35:36 -710.202760 0.0000 BFGS: 9966 01:35:36 -710.202760 0.0000 BFGS: 9967 01:35:36 -710.202760 0.0000 BFGS: 9968 01:35:36 -710.202760 0.0000 BFGS: 9969 01:35:37 -710.202760 0.0000 BFGS: 9970 01:35:37 -710.202760 0.0000 BFGS: 9971 01:35:37 -710.202760 0.0000 BFGS: 9972 01:35:37 -710.202760 0.0000 BFGS: 9973 01:35:37 -710.202760 0.0000 BFGS: 9974 01:35:37 -710.202760 0.0000 BFGS: 9975 01:35:37 -710.202760 0.0000 BFGS: 9976 01:35:37 -710.202760 0.0000 BFGS: 9977 01:35:37 -710.202760 0.0000 BFGS: 9978 01:35:38 -710.202760 0.0000 BFGS: 9979 01:35:38 -710.202760 0.0000 BFGS: 9980 01:35:38 -710.202760 0.0000 BFGS: 9981 01:35:38 -710.202760 0.0000 BFGS: 9982 01:35:38 -710.202760 0.0000 BFGS: 9983 01:35:38 -710.202760 0.0000 BFGS: 9984 01:35:38 -710.202760 0.0000 BFGS: 9985 01:35:38 -710.202760 0.0000 BFGS: 9986 01:35:39 -710.202760 0.0000 BFGS: 9987 01:35:39 -710.202760 0.0000 BFGS: 9988 01:35:39 -710.202760 0.0000 BFGS: 9989 01:35:39 -710.202760 0.0000 BFGS: 9990 01:35:39 -710.202760 0.0000 BFGS: 9991 01:35:39 -710.202760 0.0000 BFGS: 9992 01:35:39 -710.202760 0.0000 BFGS: 9993 01:35:39 -710.202760 0.0000 BFGS: 9994 01:35:39 -710.202760 0.0000 BFGS: 9995 01:35:39 -710.202760 0.0000 BFGS: 9996 01:35:39 -710.202760 0.0000 BFGS: 9997 01:35:39 -710.202760 0.0000 BFGS: 9998 01:35:40 -710.202760 0.0000 BFGS: 9999 01:35:40 -710.202760 0.0000 BFGS: 10000 01:35:40 -710.202760 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2702330628916965e-07 eV/Angstrom Maximum stress component: 5.379497750222379e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.65556248e-35 2.63383398e-01 2.50000000e-01] [2.83998720e-35 7.36616602e-01 7.50000000e-01] [5.00000000e-01 7.63383398e-01 2.50000000e-01] [5.00000000e-01 2.36616602e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 3.73252743e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.75401057e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.17767082e-35] [1.08494843e-35 6.57538992e-01 4.63515123e-01] [0.00000000e+00 3.42461008e-01 9.63515123e-01] [7.96491233e-37 6.57538992e-01 3.64848768e-02] [0.00000000e+00 3.42461008e-01 5.36484877e-01] [5.00000000e-01 1.57538992e-01 4.63515123e-01] [5.00000000e-01 8.42461008e-01 9.63515123e-01] [5.00000000e-01 1.57538992e-01 3.64848768e-02] [5.00000000e-01 8.42461008e-01 5.36484877e-01] [0.00000000e+00 9.09969634e-01 3.45120425e-01] [0.00000000e+00 9.00303660e-02 8.45120425e-01] [0.00000000e+00 9.09969634e-01 1.54879575e-01] [0.00000000e+00 9.00303660e-02 6.54879575e-01] [5.00000000e-01 4.09969634e-01 3.45120425e-01] [5.00000000e-01 5.90030366e-01 8.45120425e-01] [5.00000000e-01 4.09969634e-01 1.54879575e-01] [5.00000000e-01 5.90030366e-01 6.54879575e-01] [6.68051279e-01 3.07993432e-01 2.50000000e-01] [3.31948721e-01 6.92006568e-01 7.50000000e-01] [3.31948721e-01 3.07993432e-01 2.50000000e-01] [6.68051279e-01 6.92006568e-01 7.50000000e-01] [1.68051279e-01 8.07993432e-01 2.50000000e-01] [8.31948721e-01 1.92006568e-01 7.50000000e-01] [8.31948721e-01 8.07993432e-01 2.50000000e-01] [1.68051279e-01 1.92006568e-01 7.50000000e-01] [7.53879881e-01 1.89979463e-01 3.41007563e-01] [2.46120119e-01 8.10020537e-01 8.41007563e-01] [2.46120119e-01 1.89979463e-01 1.58992437e-01] [7.53879881e-01 8.10020537e-01 6.58992437e-01] [2.53879881e-01 6.89979463e-01 3.41007563e-01] [7.46120119e-01 3.10020537e-01 8.41007563e-01] [7.46120119e-01 6.89979463e-01 1.58992437e-01] [2.53879881e-01 3.10020537e-01 6.58992437e-01] [2.46120119e-01 8.10020537e-01 6.58992437e-01] [7.53879881e-01 1.89979463e-01 1.58992437e-01] [7.53879881e-01 8.10020537e-01 8.41007563e-01] [2.46120119e-01 1.89979463e-01 3.41007563e-01] [7.46120119e-01 3.10020537e-01 6.58992437e-01] [2.53879881e-01 6.89979463e-01 1.58992437e-01] [2.53879881e-01 3.10020537e-01 8.41007563e-01] [7.46120119e-01 6.89979463e-01 3.41007563e-01] [8.29764688e-01 1.18468870e-01 4.98936365e-01] [1.70235312e-01 8.81531130e-01 9.98936365e-01] [1.70235312e-01 1.18468870e-01 1.06363541e-03] [8.29764688e-01 8.81531130e-01 5.01063635e-01] [3.29764688e-01 6.18468870e-01 4.98936365e-01] [6.70235312e-01 3.81531130e-01 9.98936365e-01] [6.70235312e-01 6.18468870e-01 1.06363541e-03] [3.29764688e-01 3.81531130e-01 5.01063635e-01] [1.70235312e-01 8.81531130e-01 5.01063635e-01] [8.29764688e-01 1.18468870e-01 1.06363541e-03] [8.29764688e-01 8.81531130e-01 9.98936365e-01] [1.70235312e-01 1.18468870e-01 4.98936365e-01] [6.70235312e-01 3.81531130e-01 5.01063635e-01] [3.29764688e-01 6.18468870e-01 1.06363541e-03] [3.29764688e-01 3.81531130e-01 9.98936365e-01] [6.70235312e-01 6.18468870e-01 4.98936365e-01] [1.31743909e-35 8.61844251e-01 2.50000000e-01] [6.17389800e-37 1.38155749e-01 7.50000000e-01] [5.00000000e-01 3.61844251e-01 2.50000000e-01] [5.00000000e-01 6.38155749e-01 7.50000000e-01] [0.00000000e+00 9.21072453e-01 4.58208846e-01] [4.69354668e-36 7.89275471e-02 9.58208846e-01] [4.36548380e-37 9.21072453e-01 4.17911542e-02] [1.66918867e-36 7.89275471e-02 5.41791154e-01] [5.00000000e-01 4.21072453e-01 4.58208846e-01] [5.00000000e-01 5.78927547e-01 9.58208846e-01] [5.00000000e-01 4.21072453e-01 4.17911542e-02] [5.00000000e-01 5.78927547e-01 5.41791154e-01] [7.95809408e-01 2.38542138e-01 2.50000000e-01] [2.04190592e-01 7.61457862e-01 7.50000000e-01] [2.04190592e-01 2.38542138e-01 2.50000000e-01] [7.95809408e-01 7.61457862e-01 7.50000000e-01] [2.95809408e-01 7.38542138e-01 2.50000000e-01] [7.04190592e-01 2.61457862e-01 7.50000000e-01] [7.04190592e-01 7.38542138e-01 2.50000000e-01] [2.95809408e-01 2.61457862e-01 7.50000000e-01] [7.04233446e-01 1.76455397e-01 4.49793034e-01] [2.95766554e-01 8.23544603e-01 9.49793034e-01] [2.95766554e-01 1.76455397e-01 5.02069662e-02] [7.04233446e-01 8.23544603e-01 5.50206966e-01] [2.04233446e-01 6.76455397e-01 4.49793034e-01] [7.95766554e-01 3.23544603e-01 9.49793034e-01] [7.95766554e-01 6.76455397e-01 5.02069662e-02] [2.04233446e-01 3.23544603e-01 5.50206966e-01] [2.95766554e-01 8.23544603e-01 5.50206966e-01] [7.04233446e-01 1.76455397e-01 5.02069662e-02] [7.04233446e-01 8.23544603e-01 9.49793034e-01] [2.95766554e-01 1.76455397e-01 4.49793034e-01] [7.95766554e-01 3.23544603e-01 5.50206966e-01] [2.04233446e-01 6.76455397e-01 5.02069662e-02] [2.04233446e-01 3.23544603e-01 9.49793034e-01] [7.95766554e-01 6.76455397e-01 4.49793034e-01]] cellpar = Cell([[7.411459243893027, -4.751497714342855e-36, 0.0], [-6.07696999746646e-36, 18.653927255598465, 0.0], [0.0, 0.0, 14.00762984713546]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.18478884e-44 6.70644945e-08 -1.15868398e-23] [ 2.18478884e-44 -6.70644945e-08 1.15868398e-23] [-2.18478884e-44 6.70644945e-08 1.15868398e-23] [ 2.18478884e-44 -6.70644945e-08 -1.15868398e-23] [-4.78954328e-26 -1.15726252e-23 -1.44835498e-24] [ 9.57908656e-26 6.75069805e-24 -1.44835498e-24] [-2.19920390e-60 6.75069805e-24 -2.89670996e-24] [ 2.04211790e-60 -6.26850533e-24 0.00000000e+00] [-1.91581731e-25 5.78631262e-24 1.44835498e-24] [ 9.57908656e-26 -1.06082398e-23 1.44835498e-24] [ 2.19920390e-60 -6.75069805e-24 2.17253247e-24] [-4.78954328e-26 7.71508349e-24 0.00000000e+00] [-2.33864418e-29 6.43839394e-09 1.13028316e-08] [ 2.33864418e-29 -6.43839394e-09 1.13028316e-08] [ 2.33864418e-29 6.43839394e-09 -1.13028316e-08] [-2.33864418e-29 -6.43839394e-09 -1.13028316e-08] [-2.33864418e-29 6.43839394e-09 1.13028316e-08] [ 2.33864418e-29 -6.43839394e-09 1.13028316e-08] [ 2.33864418e-29 6.43839394e-09 -1.13028316e-08] [-2.33864418e-29 -6.43839394e-09 -1.13028316e-08] [ 5.48119730e-31 -3.47077506e-08 2.19415522e-08] [ 3.65413153e-31 3.47077506e-08 2.19415522e-08] [-5.48119730e-31 -3.47077506e-08 -2.19415522e-08] [-2.74059865e-31 3.47077506e-08 -2.19415522e-08] [ 9.13532883e-31 -3.47077506e-08 2.19415522e-08] [ 1.82706577e-31 3.47077506e-08 2.19415522e-08] [-7.30826306e-31 -3.47077506e-08 -2.19415522e-08] [-1.09623946e-30 3.47077506e-08 -2.19415522e-08] [-3.23411403e-08 3.47167257e-08 -1.15868398e-23] [ 3.23411403e-08 -3.47167257e-08 1.15868398e-23] [ 3.23411403e-08 3.47167257e-08 0.00000000e+00] [-3.23411403e-08 -3.47167257e-08 0.00000000e+00] [-3.23411403e-08 3.47167257e-08 -1.15868398e-23] [ 3.23411403e-08 -3.47167257e-08 1.15868398e-23] [ 3.23411403e-08 3.47167257e-08 0.00000000e+00] [-3.23411403e-08 -3.47167257e-08 0.00000000e+00] [ 2.07683768e-09 -2.06952367e-08 4.30192534e-09] [-2.07683768e-09 2.06952367e-08 4.30192534e-09] [-2.07683768e-09 -2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 -2.06952367e-08 4.30192534e-09] [-2.07683768e-09 2.06952367e-08 4.30192534e-09] [-2.07683768e-09 -2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 2.06952367e-08 -4.30192534e-09] [-2.07683768e-09 2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 -2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 2.06952367e-08 4.30192534e-09] [-2.07683768e-09 -2.06952367e-08 4.30192534e-09] [-2.07683768e-09 2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 -2.06952367e-08 -4.30192534e-09] [ 2.07683768e-09 2.06952367e-08 4.30192534e-09] [-2.07683768e-09 -2.06952367e-08 4.30192534e-09] [ 4.73628778e-08 5.47541502e-09 2.23536697e-08] [-4.73628778e-08 -5.47541502e-09 2.23536697e-08] [-4.73628778e-08 5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 -5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 5.47541502e-09 2.23536697e-08] [-4.73628778e-08 -5.47541502e-09 2.23536697e-08] [-4.73628778e-08 5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 -5.47541502e-09 -2.23536697e-08] [-4.73628778e-08 -5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 -5.47541502e-09 2.23536697e-08] [-4.73628778e-08 5.47541502e-09 2.23536697e-08] [-4.73628778e-08 -5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 5.47541502e-09 -2.23536697e-08] [ 4.73628778e-08 -5.47541502e-09 2.23536697e-08] [-4.73628778e-08 5.47541502e-09 2.23536697e-08] [-1.50780163e-44 4.62836279e-08 -2.31736797e-23] [ 1.50780163e-44 -4.62836279e-08 2.31736797e-23] [-1.50780163e-44 4.62836279e-08 0.00000000e+00] [ 1.50780163e-44 -4.62836279e-08 0.00000000e+00] [-1.46165261e-30 1.45379723e-08 3.78785801e-08] [ 1.46165261e-30 -1.45379723e-08 3.78785801e-08] [-1.46165261e-30 1.45379723e-08 -3.78785801e-08] [ 1.46165261e-30 -1.45379723e-08 -3.78785801e-08] [-4.73609766e-45 1.45379723e-08 3.78785801e-08] [ 4.73609766e-45 -1.45379723e-08 3.78785801e-08] [-4.73609766e-45 1.45379723e-08 -3.78785801e-08] [ 4.73609766e-45 -1.45379723e-08 -3.78785801e-08] [-7.44872372e-08 2.27655057e-08 0.00000000e+00] [ 7.44872372e-08 -2.27655057e-08 0.00000000e+00] [ 7.44872372e-08 2.27655057e-08 0.00000000e+00] [-7.44872372e-08 -2.27655057e-08 0.00000000e+00] [-7.44872372e-08 2.27655057e-08 0.00000000e+00] [ 7.44872372e-08 -2.27655057e-08 0.00000000e+00] [ 7.44872372e-08 2.27655057e-08 0.00000000e+00] [-7.44872372e-08 -2.27655057e-08 0.00000000e+00] [ 3.31249251e-08 -1.27023306e-07 1.92027094e-08] [-3.31249251e-08 1.27023306e-07 1.92027094e-08] [-3.31249251e-08 -1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 -1.27023306e-07 1.92027094e-08] [-3.31249251e-08 1.27023306e-07 1.92027094e-08] [-3.31249251e-08 -1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 1.27023306e-07 -1.92027094e-08] [-3.31249251e-08 1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 -1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 1.27023306e-07 1.92027094e-08] [-3.31249251e-08 -1.27023306e-07 1.92027094e-08] [-3.31249251e-08 1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 -1.27023306e-07 -1.92027094e-08] [ 3.31249251e-08 1.27023306e-07 1.92027094e-08] [-3.31249251e-08 -1.27023306e-07 1.92027094e-08]] stress = [-4.93706941e-10 -4.25299809e-10 -5.37949775e-10 0.00000000e+00 0.00000000e+00 -7.30359024e-31] energy per atom = -6.4799383782743485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0