element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 18:04:06 -1291.411969 2.417365 BFGS: 1 18:04:07 -1294.795867 1.331445 BFGS: 2 18:04:08 -1295.789727 0.385912 BFGS: 3 18:04:09 -1295.857678 0.350507 BFGS: 4 18:04:10 -1295.907855 0.345153 BFGS: 5 18:04:11 -1295.957139 0.325320 BFGS: 6 18:04:12 -1295.985757 0.304014 BFGS: 7 18:04:13 -1295.999946 0.289942 BFGS: 8 18:04:14 -1296.004610 0.283383 BFGS: 9 18:04:16 -1296.011241 0.279653 BFGS: 10 18:04:17 -1296.018262 0.276101 BFGS: 11 18:04:18 -1296.026448 0.270644 BFGS: 12 18:04:20 -1296.036721 0.262008 BFGS: 13 18:04:21 -1296.046800 0.252566 BFGS: 14 18:04:22 -1296.056871 0.242573 BFGS: 15 18:04:24 -1296.067018 0.232692 BFGS: 16 18:04:25 -1296.077507 0.222837 BFGS: 17 18:04:26 -1296.085214 0.213265 BFGS: 18 18:04:27 -1296.096017 0.203738 BFGS: 19 18:04:28 -1296.107028 0.197158 BFGS: 20 18:04:29 -1296.118469 0.203369 BFGS: 21 18:04:30 -1296.129774 0.206438 BFGS: 22 18:04:32 -1296.140609 0.206704 BFGS: 23 18:04:33 -1296.151466 0.204494 BFGS: 24 18:04:34 -1296.162384 0.200056 BFGS: 25 18:04:35 -1296.172861 0.193696 BFGS: 26 18:04:36 -1296.182980 0.185618 BFGS: 27 18:04:37 -1296.192481 0.176026 BFGS: 28 18:04:38 -1296.201300 0.165092 BFGS: 29 18:04:39 -1296.209400 0.152979 BFGS: 30 18:04:41 -1296.216991 0.139810 BFGS: 31 18:04:42 -1296.218481 0.125709 BFGS: 32 18:04:43 -1296.224625 0.110859 BFGS: 33 18:04:44 -1296.219019 0.095149 BFGS: 34 18:04:45 -1296.220439 0.078941 BFGS: 35 18:04:46 -1296.224057 0.062185 BFGS: 36 18:04:47 -1296.226794 0.044699 BFGS: 37 18:04:48 -1296.228428 0.026716 BFGS: 38 18:04:49 -1296.229190 0.023460 BFGS: 39 18:04:50 -1296.229379 0.023996 BFGS: 40 18:04:51 -1296.229408 0.024053 BFGS: 41 18:04:53 -1296.229641 0.023764 BFGS: 42 18:04:53 -1296.229803 0.023153 BFGS: 43 18:04:55 -1296.229977 0.022388 BFGS: 44 18:04:56 -1296.230114 0.021850 BFGS: 45 18:04:57 -1296.230471 0.021201 BFGS: 46 18:04:58 -1296.230956 0.020807 BFGS: 47 18:04:59 -1296.231988 0.044546 BFGS: 48 18:05:00 -1296.233418 0.061815 BFGS: 49 18:05:01 -1296.234808 0.070143 BFGS: 50 18:05:02 -1296.233327 0.072946 BFGS: 51 18:05:04 -1296.234869 0.071603 BFGS: 52 18:05:05 -1296.236630 0.066519 BFGS: 53 18:05:06 -1296.243647 0.057529 BFGS: 54 18:05:07 -1296.245081 0.045677 BFGS: 55 18:05:08 -1296.246020 0.031007 BFGS: 56 18:05:09 -1296.249032 0.013046 BFGS: 57 18:05:10 -1296.249138 0.003829 BFGS: 58 18:05:11 -1296.249206 0.001530 BFGS: 59 18:05:12 -1296.249587 0.000648 BFGS: 60 18:05:13 -1296.249554 0.000134 BFGS: 61 18:05:14 -1296.249568 0.000015 BFGS: 62 18:05:15 -1296.249556 0.000068 BFGS: 63 18:05:16 -1296.249565 0.000802 BFGS: 64 18:05:17 -1296.249555 0.000010 BFGS: 65 18:05:18 -1296.249553 0.000001 BFGS: 66 18:05:18 -1296.249551 0.000001 BFGS: 67 18:05:19 -1296.249536 0.000068 BFGS: 68 18:05:20 -1296.249557 0.000002 BFGS: 69 18:05:21 -1296.249545 0.000000 BFGS: 70 18:05:22 -1296.249553 0.000001 BFGS: 71 18:05:23 -1296.249544 0.000068 BFGS: 72 18:05:24 -1296.249566 0.000003 BFGS: 73 18:05:26 -1296.249542 0.000068 BFGS: 74 18:05:27 -1296.249550 0.000001 BFGS: 75 18:05:29 -1296.249547 0.000001 BFGS: 76 18:05:30 -1296.249545 0.000000 BFGS: 77 18:05:31 -1296.249547 0.000000 BFGS: 78 18:05:32 -1296.249547 0.000000 BFGS: 79 18:05:33 -1296.249547 0.000000 BFGS: 80 18:05:34 -1296.249545 0.000000 BFGS: 81 18:05:35 -1296.249547 0.000000 BFGS: 82 18:05:36 -1296.249547 0.000001 BFGS: 83 18:05:37 -1296.249547 0.000001 BFGS: 84 18:05:38 -1296.249545 0.000000 BFGS: 85 18:05:39 -1296.249539 0.000068 BFGS: 86 18:05:41 -1296.249540 0.000068 BFGS: 87 18:05:42 -1296.249561 0.000001 BFGS: 88 18:05:43 -1296.249554 0.000001 BFGS: 89 18:05:44 -1296.249549 0.000001 BFGS: 90 18:05:45 -1296.249554 0.000001 BFGS: 91 18:05:46 -1296.249551 0.000001 BFGS: 92 18:05:47 -1296.249551 0.000001 BFGS: 93 18:05:48 -1296.249545 0.000068 BFGS: 94 18:05:49 -1296.249551 0.000001 BFGS: 95 18:05:51 -1296.249556 0.000001 BFGS: 96 18:05:52 -1296.249547 0.000001 BFGS: 97 18:05:52 -1296.249541 0.000068 BFGS: 98 18:05:53 -1296.249585 0.000132 BFGS: 99 18:05:54 -1296.249602 0.000178 BFGS: 100 18:05:55 -1296.249563 0.000079 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18:06:21 -1296.249544 0.000001 BFGS: 126 18:06:22 -1296.249541 0.000001 BFGS: 127 18:06:23 -1296.249542 0.000001 BFGS: 128 18:06:24 -1296.249540 0.000000 BFGS: 129 18:06:24 -1296.249544 0.000001 BFGS: 130 18:06:25 -1296.249532 0.000068 BFGS: 131 18:06:27 -1296.249544 0.000001 BFGS: 132 18:06:28 -1296.249542 0.000001 BFGS: 133 18:06:29 -1296.249542 0.000000 BFGS: 134 18:06:30 -1296.249542 0.000001 BFGS: 135 18:06:31 -1296.249541 0.000001 BFGS: 136 18:06:33 -1296.249542 0.000001 BFGS: 137 18:06:34 -1296.249542 0.000001 BFGS: 138 18:06:35 -1296.249540 0.000000 BFGS: 139 18:06:36 -1296.249544 0.000001 BFGS: 140 18:06:38 -1296.249540 0.000001 BFGS: 141 18:06:39 -1296.249542 0.000001 BFGS: 142 18:06:40 -1296.249542 0.000001 BFGS: 143 18:06:41 -1296.249540 0.000000 BFGS: 144 18:06:43 -1296.249544 0.000001 BFGS: 145 18:06:44 -1296.249540 0.000001 BFGS: 146 18:06:44 -1296.249542 0.000001 BFGS: 147 18:06:45 -1296.249542 0.000001 BFGS: 148 18:06:46 -1296.249540 0.000000 BFGS: 149 18:06:47 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198 18:07:41 -1296.249542 0.000001 BFGS: 199 18:07:42 -1296.249543 0.000001 BFGS: 200 18:07:43 -1296.249532 0.000068 BFGS: 201 18:07:45 -1296.249543 0.000001 BFGS: 202 18:07:46 -1296.249532 0.000068 BFGS: 203 18:07:47 -1296.249543 0.000001 BFGS: 204 18:07:48 -1296.249542 0.000000 BFGS: 205 18:07:49 -1296.249542 0.000001 BFGS: 206 18:07:50 -1296.249542 0.000000 BFGS: 207 18:07:51 -1296.249542 0.000001 BFGS: 208 18:07:52 -1296.249541 0.000000 BFGS: 209 18:07:53 -1296.249544 0.000001 BFGS: 210 18:07:54 -1296.249542 0.000001 BFGS: 211 18:07:55 -1296.249532 0.000068 BFGS: 212 18:07:56 -1296.249536 0.000068 BFGS: 213 18:07:58 -1296.249542 0.000001 BFGS: 214 18:07:59 -1296.249541 0.000000 BFGS: 215 18:08:01 -1296.249542 0.000001 BFGS: 216 18:08:02 -1296.249542 0.000001 BFGS: 217 18:08:03 -1296.249544 0.000001 BFGS: 218 18:08:04 -1296.249532 0.000068 BFGS: 219 18:08:05 -1296.249544 0.000001 BFGS: 220 18:08:07 -1296.249542 0.000001 BFGS: 221 18:08:08 -1296.249543 0.000001 BFGS: 222 18:08:09 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-1296.249542 0.000001 BFGS: 9979 19:18:12 -1296.249543 0.000001 BFGS: 9980 19:18:12 -1296.249542 0.000001 BFGS: 9981 19:18:12 -1296.249540 0.000000 BFGS: 9982 19:18:12 -1296.249543 0.000001 BFGS: 9983 19:18:12 -1296.249540 0.000000 BFGS: 9984 19:18:13 -1296.249542 0.000001 BFGS: 9985 19:18:13 -1296.249532 0.000068 BFGS: 9986 19:18:13 -1296.249544 0.000001 BFGS: 9987 19:18:13 -1296.249543 0.000001 BFGS: 9988 19:18:14 -1296.249541 0.000000 BFGS: 9989 19:18:14 -1296.249542 0.000001 BFGS: 9990 19:18:14 -1296.249542 0.000001 BFGS: 9991 19:18:14 -1296.249542 0.000000 BFGS: 9992 19:18:14 -1296.249542 0.000001 BFGS: 9993 19:18:15 -1296.249540 0.000000 BFGS: 9994 19:18:15 -1296.249542 0.000001 BFGS: 9995 19:18:15 -1296.249540 0.000000 BFGS: 9996 19:18:15 -1296.249534 0.000068 BFGS: 9997 19:18:15 -1296.249534 0.000068 BFGS: 9998 19:18:16 -1296.249543 0.000000 BFGS: 9999 19:18:16 -1296.249544 0.000001 BFGS: 10000 19:18:16 -1296.249542 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.4409193385403365e-07 eV/Angstrom Maximum stress component: 2.47606333133888e-08 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', '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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.23326444e-01 7.23326444e-01 0.00000000e+00] [7.76673556e-01 2.76673556e-01 1.15321335e-33] [2.76673556e-01 2.23326444e-01 0.00000000e+00] [7.23326444e-01 7.76673556e-01 4.66691029e-33] [7.76673556e-01 7.23326444e-01 5.00000000e-01] [2.23326444e-01 2.76673556e-01 5.00000000e-01] [7.23326444e-01 2.23326444e-01 5.00000000e-01] [2.76673556e-01 7.76673556e-01 5.00000000e-01] [5.76816489e-01 7.68164894e-02 8.22328177e-01] [4.23183511e-01 9.23183511e-01 8.22328177e-01] [9.23183511e-01 5.76816489e-01 8.22328177e-01] [7.68164894e-02 4.23183511e-01 8.22328177e-01] [4.23183511e-01 7.68164894e-02 6.77671823e-01] [5.76816489e-01 9.23183511e-01 6.77671823e-01] [7.68164894e-02 5.76816489e-01 6.77671823e-01] [9.23183511e-01 4.23183511e-01 6.77671823e-01] [7.68164894e-02 5.76816489e-01 3.22328177e-01] [9.23183511e-01 4.23183511e-01 3.22328177e-01] [4.23183511e-01 7.68164894e-02 3.22328177e-01] [5.76816489e-01 9.23183511e-01 3.22328177e-01] [9.23183511e-01 5.76816489e-01 1.77671823e-01] [7.68164894e-02 4.23183511e-01 1.77671823e-01] [5.76816489e-01 7.68164894e-02 1.77671823e-01] [4.23183511e-01 9.23183511e-01 1.77671823e-01] [7.08909688e-01 9.25301383e-01 1.61034674e-01] [2.91090312e-01 7.46986169e-02 1.61034674e-01] [7.46986169e-02 7.08909688e-01 1.61034674e-01] [9.25301383e-01 2.91090312e-01 1.61034674e-01] [2.91090312e-01 9.25301383e-01 3.38965326e-01] [7.08909688e-01 7.46986169e-02 3.38965326e-01] [9.25301383e-01 7.08909688e-01 3.38965326e-01] [7.46986169e-02 2.91090312e-01 3.38965326e-01] [2.08909688e-01 4.25301383e-01 6.61034674e-01] [7.91090312e-01 5.74698617e-01 6.61034674e-01] [5.74698617e-01 2.08909688e-01 6.61034674e-01] [4.25301383e-01 7.91090312e-01 6.61034674e-01] [7.91090312e-01 4.25301383e-01 8.38965326e-01] [2.08909688e-01 5.74698617e-01 8.38965326e-01] [4.25301383e-01 2.08909688e-01 8.38965326e-01] [5.74698617e-01 7.91090312e-01 8.38965326e-01] [2.91090312e-01 7.46986169e-02 8.38965326e-01] [7.08909688e-01 9.25301383e-01 8.38965326e-01] [9.25301383e-01 2.91090312e-01 8.38965326e-01] [7.46986169e-02 7.08909688e-01 8.38965326e-01] [7.08909688e-01 7.46986169e-02 6.61034674e-01] [2.91090312e-01 9.25301383e-01 6.61034674e-01] [7.46986169e-02 2.91090312e-01 6.61034674e-01] [9.25301383e-01 7.08909688e-01 6.61034674e-01] [7.91090312e-01 5.74698617e-01 3.38965326e-01] [2.08909688e-01 4.25301383e-01 3.38965326e-01] [4.25301383e-01 7.91090312e-01 3.38965326e-01] [5.74698617e-01 2.08909688e-01 3.38965326e-01] [2.08909688e-01 5.74698617e-01 1.61034674e-01] [7.91090312e-01 4.25301383e-01 1.61034674e-01] [5.74698617e-01 7.91090312e-01 1.61034674e-01] [4.25301383e-01 2.08909688e-01 1.61034674e-01] [3.50446919e-01 2.88623433e-33 2.50000000e-01] [6.49553081e-01 0.00000000e+00 2.50000000e-01] [5.40126336e-33 3.50446919e-01 2.50000000e-01] [5.39770167e-33 6.49553081e-01 2.50000000e-01] [8.50446919e-01 5.00000000e-01 7.50000000e-01] [1.49553081e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.50446919e-01 7.50000000e-01] [5.00000000e-01 1.49553081e-01 7.50000000e-01] [6.49553081e-01 0.00000000e+00 7.50000000e-01] [3.50446919e-01 1.71766141e-33 7.50000000e-01] [0.00000000e+00 6.49553081e-01 7.50000000e-01] [0.00000000e+00 3.50446919e-01 7.50000000e-01] [1.49553081e-01 5.00000000e-01 2.50000000e-01] [8.50446919e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.49553081e-01 2.50000000e-01] [5.00000000e-01 8.50446919e-01 2.50000000e-01] [3.07175687e-01 8.07175687e-01 6.40551528e-01] [6.92824313e-01 1.92824313e-01 6.40551528e-01] [1.92824313e-01 3.07175687e-01 6.40551528e-01] [8.07175687e-01 6.92824313e-01 6.40551528e-01] [6.92824313e-01 8.07175687e-01 8.59448472e-01] [3.07175687e-01 1.92824313e-01 8.59448472e-01] [8.07175687e-01 3.07175687e-01 8.59448472e-01] [1.92824313e-01 6.92824313e-01 8.59448472e-01] [8.07175687e-01 3.07175687e-01 1.40551528e-01] [1.92824313e-01 6.92824313e-01 1.40551528e-01] [6.92824313e-01 8.07175687e-01 1.40551528e-01] [3.07175687e-01 1.92824313e-01 1.40551528e-01] [1.92824313e-01 3.07175687e-01 3.59448472e-01] [8.07175687e-01 6.92824313e-01 3.59448472e-01] [3.07175687e-01 8.07175687e-01 3.59448472e-01] [6.92824313e-01 1.92824313e-01 3.59448472e-01]] cellpar = Cell([[13.67926484773704, -2.6981350179735306e-36, 1.7624283899223988e-30], [-9.304075236907624e-37, 13.679264847737484, 2.1382168254984713e-18], [-1.2049823982669875e-30, 1.6901824264203978e-18, 10.688353213774134]]) forces = [[-3.84717571e-22 4.07348016e-22 -1.41459177e-22] [-2.26304454e-22 -2.94195790e-22 -7.07295885e-23] [ 1.35782672e-22 -3.39456680e-22 7.07295885e-23] [ 2.48934899e-22 3.39456680e-22 -3.53647942e-23] [ 6.11022025e-22 -1.35782672e-22 -2.82918354e-22] [-5.88391579e-22 1.01837004e-21 7.07295885e-23] [ 4.52608907e-22 4.75239352e-22 7.07295885e-23] [-6.56282915e-22 1.58413117e-22 -2.47553560e-22] [-7.28936057e-08 -7.28936057e-08 -1.13940578e-26] [ 7.28936057e-08 7.28936057e-08 1.14109210e-26] [ 7.28936057e-08 -7.28936057e-08 -1.13771945e-26] [-7.28936057e-08 7.28936057e-08 1.13940578e-26] [ 7.28936057e-08 -7.28936057e-08 -1.14109210e-26] [-7.28936057e-08 7.28936057e-08 1.13940578e-26] [-7.28936057e-08 -7.28936057e-08 -1.13940578e-26] [ 7.28936057e-08 7.28936057e-08 1.13771945e-26] [ 7.63902156e-10 7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 -7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 7.63902156e-10 -3.37624034e-07] [ 7.63902156e-10 -7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 7.63902156e-10 3.37624034e-07] [ 7.63902156e-10 -7.63902156e-10 3.37624034e-07] [ 7.63902156e-10 7.63902156e-10 3.37624034e-07] [-7.63902156e-10 -7.63902156e-10 3.37624034e-07] [ 7.63902156e-10 7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 -7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 7.63902156e-10 -3.37624034e-07] [ 7.63902156e-10 -7.63902156e-10 -3.37624034e-07] [-7.63902156e-10 7.63902156e-10 3.37624034e-07] [ 7.63902156e-10 -7.63902156e-10 3.37624034e-07] [ 7.63902156e-10 7.63902156e-10 3.37624034e-07] [-7.63902156e-10 -7.63902156e-10 3.37624034e-07] [-5.04672301e-08 9.24593661e-08 4.03070401e-07] [ 5.04672301e-08 -9.24593661e-08 4.03070401e-07] [-9.24593661e-08 -5.04672301e-08 4.03070401e-07] [ 9.24593661e-08 5.04672301e-08 4.03070401e-07] [ 5.04672301e-08 9.24593661e-08 -4.03070401e-07] [-5.04672301e-08 -9.24593661e-08 -4.03070401e-07] [ 9.24593661e-08 -5.04672301e-08 -4.03070401e-07] [-9.24593661e-08 5.04672301e-08 -4.03070401e-07] [-5.04672301e-08 9.24593661e-08 4.03070401e-07] [ 5.04672301e-08 -9.24593661e-08 4.03070401e-07] [-9.24593661e-08 -5.04672301e-08 4.03070401e-07] [ 9.24593661e-08 5.04672301e-08 4.03070401e-07] [ 5.04672301e-08 9.24593661e-08 -4.03070401e-07] [-5.04672301e-08 -9.24593661e-08 -4.03070401e-07] [ 9.24593661e-08 -5.04672301e-08 -4.03070401e-07] [-9.24593661e-08 5.04672301e-08 -4.03070401e-07] [ 5.04672301e-08 -9.24593661e-08 -4.03070401e-07] [-5.04672301e-08 9.24593661e-08 -4.03070401e-07] [ 9.24593661e-08 5.04672301e-08 -4.03070401e-07] [-9.24593661e-08 -5.04672301e-08 -4.03070401e-07] [-5.04672301e-08 -9.24593661e-08 4.03070401e-07] [ 5.04672301e-08 9.24593661e-08 4.03070401e-07] [-9.24593661e-08 5.04672301e-08 4.03070401e-07] [ 9.24593661e-08 -5.04672301e-08 4.03070401e-07] [ 5.04672301e-08 -9.24593661e-08 -4.03070401e-07] [-5.04672301e-08 9.24593661e-08 -4.03070401e-07] [ 9.24593661e-08 5.04672301e-08 -4.03070401e-07] [-9.24593661e-08 -5.04672301e-08 -4.03070401e-07] [-5.04672301e-08 -9.24593661e-08 4.03070401e-07] [ 5.04672301e-08 9.24593661e-08 4.03070401e-07] [-9.24593661e-08 5.04672301e-08 4.03070401e-07] [ 9.24593661e-08 -5.04672301e-08 4.03070401e-07] [-2.71900387e-08 4.24320850e-24 5.65836708e-22] [ 2.71900387e-08 1.41440283e-24 7.07295885e-23] [ 9.19361842e-24 -2.71900387e-08 -4.95111369e-22] [ 2.82880567e-24 2.71900387e-08 -6.36562046e-22] [-2.71900387e-08 2.82880567e-24 7.07295885e-22] [ 2.71900387e-08 2.12160425e-24 2.12188765e-22] [ 3.53600709e-24 -2.71900387e-08 -6.36570546e-22] [ 4.24320850e-24 2.71900387e-08 -4.95102869e-22] [ 2.71900387e-08 1.41440283e-24 -8.48755062e-22] [-2.71900387e-08 4.24320850e-24 3.53647942e-22] [ 2.12160425e-24 2.71900387e-08 2.12193016e-22] [-2.82880567e-24 -2.71900387e-08 -3.53652192e-22] [ 2.71900387e-08 4.47333933e-41 2.82918354e-22] [-2.71900387e-08 3.53600709e-24 4.95107119e-22] [ 4.95040992e-24 2.71900387e-08 7.07338386e-23] [ 2.82880567e-24 -2.71900387e-08 -4.95111369e-22] [-1.27037298e-07 -1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 -1.27037298e-07 -4.44091934e-07] [-1.27037298e-07 1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 -1.27037298e-07 4.44091934e-07] [-1.27037298e-07 1.27037298e-07 4.44091934e-07] [-1.27037298e-07 -1.27037298e-07 4.44091934e-07] [ 1.27037298e-07 1.27037298e-07 4.44091934e-07] [-1.27037298e-07 -1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 -1.27037298e-07 -4.44091934e-07] [-1.27037298e-07 1.27037298e-07 -4.44091934e-07] [ 1.27037298e-07 -1.27037298e-07 4.44091934e-07] [-1.27037298e-07 1.27037298e-07 4.44091934e-07] [-1.27037298e-07 -1.27037298e-07 4.44091934e-07] [ 1.27037298e-07 1.27037298e-07 4.44091934e-07]] stress = [ 1.80079740e-08 1.80079740e-08 2.47606333e-08 -3.41466412e-24 3.25952866e-40 -4.07264559e-56] energy per atom = -13.502599397576065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0