element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:14:53 -553.326023 2.5928 BFGS: 1 18:14:53 -556.987466 2.4488 BFGS: 2 18:14:54 -561.486498 2.1669 BFGS: 3 18:14:54 -565.395399 1.8586 BFGS: 4 18:14:54 -568.633351 1.8629 BFGS: 5 18:14:55 -570.992880 1.8500 BFGS: 6 18:14:56 -572.413848 1.8261 BFGS: 7 18:14:56 -573.197948 1.7976 BFGS: 8 18:14:57 -573.616365 1.7687 BFGS: 9 18:14:58 -573.869178 1.7421 BFGS: 10 18:15:00 -574.068357 1.7183 BFGS: 11 18:15:02 -574.257255 1.6970 BFGS: 12 18:15:03 -574.448282 1.6774 BFGS: 13 18:15:04 -574.644147 1.6590 BFGS: 14 18:15:05 -574.844911 1.6416 BFGS: 15 18:15:06 -575.049992 1.6248 BFGS: 16 18:15:07 -575.258723 1.6085 BFGS: 17 18:15:08 -575.470501 1.5926 BFGS: 18 18:15:09 -575.684810 1.5771 BFGS: 19 18:15:10 -575.901212 1.5618 BFGS: 20 18:15:11 -576.119339 1.5468 BFGS: 21 18:15:12 -576.338875 1.5319 BFGS: 22 18:15:12 -576.559545 1.5172 BFGS: 23 18:15:13 -576.781108 1.5027 BFGS: 24 18:15:14 -577.003349 1.4883 BFGS: 25 18:15:15 -577.226076 1.4740 BFGS: 26 18:15:16 -577.449112 1.4598 BFGS: 27 18:15:17 -577.672296 1.4457 BFGS: 28 18:15:18 -577.895480 1.4317 BFGS: 29 18:15:18 -578.118526 1.4177 BFGS: 30 18:15:19 -578.341306 1.4039 BFGS: 31 18:15:20 -578.563698 1.3901 BFGS: 32 18:15:20 -578.785588 1.3763 BFGS: 33 18:15:21 -579.006871 1.3626 BFGS: 34 18:15:22 -579.227444 1.3489 BFGS: 35 18:15:22 -579.447213 1.3353 BFGS: 36 18:15:23 -579.666087 1.3217 BFGS: 37 18:15:24 -579.883979 1.3082 BFGS: 38 18:15:25 -580.100810 1.2947 BFGS: 39 18:15:26 -580.316500 1.2812 BFGS: 40 18:15:26 -580.530978 1.2677 BFGS: 41 18:15:27 -580.744173 1.2542 BFGS: 42 18:15:28 -580.956019 1.2407 BFGS: 43 18:15:29 -581.166454 1.2273 BFGS: 44 18:15:30 -581.375419 1.2138 BFGS: 45 18:15:31 -581.582856 1.2004 BFGS: 46 18:15:32 -581.788713 1.1869 BFGS: 47 18:15:33 -581.992938 1.1735 BFGS: 48 18:15:34 -582.195483 1.1600 BFGS: 49 18:15:35 -582.396303 1.1465 BFGS: 50 18:15:36 -582.595353 1.1330 BFGS: 51 18:15:37 -582.792593 1.1194 BFGS: 52 18:15:37 -582.987983 1.1059 BFGS: 53 18:15:38 -583.181485 1.0923 BFGS: 54 18:15:39 -583.373064 1.0786 BFGS: 55 18:15:40 -583.562685 1.0649 BFGS: 56 18:15:40 -583.750316 1.0512 BFGS: 57 18:15:41 -583.935924 1.0374 BFGS: 58 18:15:42 -584.119481 1.0236 BFGS: 59 18:15:42 -584.300956 1.0097 BFGS: 60 18:15:43 -584.480322 0.9957 BFGS: 61 18:15:43 -584.657550 0.9817 BFGS: 62 18:15:44 -584.832615 0.9675 BFGS: 63 18:15:44 -585.005490 0.9533 BFGS: 64 18:15:45 -585.176150 0.9390 BFGS: 65 18:15:45 -585.344568 0.9246 BFGS: 66 18:15:46 -585.510721 0.9101 BFGS: 67 18:15:46 -585.674582 0.8954 BFGS: 68 18:15:47 -585.836126 0.8806 BFGS: 69 18:15:47 -585.995328 0.8657 BFGS: 70 18:15:48 -586.152161 0.8506 BFGS: 71 18:15:49 -586.306599 0.8354 BFGS: 72 18:15:49 -586.458616 0.8200 BFGS: 73 18:15:50 -586.608182 0.8043 BFGS: 74 18:15:51 -586.755269 0.7885 BFGS: 75 18:15:51 -586.899845 0.7725 BFGS: 76 18:15:52 -587.041879 0.7562 BFGS: 77 18:15:53 -587.181338 0.7396 BFGS: 78 18:15:53 -587.318186 0.7228 BFGS: 79 18:15:54 -587.452384 0.7056 BFGS: 80 18:15:55 -587.583894 0.6882 BFGS: 81 18:15:55 -587.712671 0.6704 BFGS: 82 18:15:56 -587.838670 0.6522 BFGS: 83 18:15:57 -587.961843 0.6336 BFGS: 84 18:15:57 -588.082137 0.6146 BFGS: 85 18:15:58 -588.199495 0.5952 BFGS: 86 18:15:58 -588.313856 0.5753 BFGS: 87 18:15:59 -588.425155 0.5549 BFGS: 88 18:15:59 -588.533322 0.5339 BFGS: 89 18:16:00 -588.638281 0.5125 BFGS: 90 18:16:01 -588.739950 0.4904 BFGS: 91 18:16:01 -588.838242 0.4678 BFGS: 92 18:16:02 -588.933061 0.4446 BFGS: 93 18:16:02 -589.024307 0.4207 BFGS: 94 18:16:03 -589.111868 0.3963 BFGS: 95 18:16:03 -589.195627 0.3712 BFGS: 96 18:16:04 -589.275456 0.3456 BFGS: 97 18:16:05 -589.351218 0.3194 BFGS: 98 18:16:05 -589.422765 0.2926 BFGS: 99 18:16:06 -589.489938 0.2653 BFGS: 100 18:16:06 -589.552562 0.2377 BFGS: 101 18:16:07 -589.610452 0.2096 BFGS: 102 18:16:07 -589.663404 0.1814 BFGS: 103 18:16:08 -589.711199 0.1530 BFGS: 104 18:16:09 -589.753594 0.1247 BFGS: 105 18:16:09 -589.790324 0.0966 BFGS: 106 18:16:10 -589.821094 0.0744 BFGS: 107 18:16:11 -589.845566 0.0593 BFGS: 108 18:16:11 -589.863347 0.0426 BFGS: 109 18:16:12 -589.873927 0.0272 BFGS: 110 18:16:12 -589.876723 0.0184 BFGS: 111 18:16:13 -589.876956 0.0146 BFGS: 112 18:16:14 -589.877302 0.0031 BFGS: 113 18:16:14 -589.877314 0.0023 BFGS: 114 18:16:15 -589.877319 0.0010 BFGS: 115 18:16:15 -589.877321 0.0007 BFGS: 116 18:16:16 -589.877322 0.0006 BFGS: 117 18:16:17 -589.877323 0.0004 BFGS: 118 18:16:17 -589.877324 0.0002 BFGS: 119 18:16:18 -589.877324 0.0000 BFGS: 120 18:16:18 -589.877324 0.0000 BFGS: 121 18:16:19 -589.877324 0.0000 BFGS: 122 18:16:19 -589.877324 0.0000 BFGS: 123 18:16:20 -589.877324 0.0000 Minimization converged after 123 steps. Maximum force component: 2.8594396758366155e-09 eV/Angstrom Maximum stress component: 2.7420484748175224e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.90087331 0.90087331 0.90087331] [0.09912669 0.59912669 0.40087331] [0.59912669 0.40087331 0.09912669] [0.40087331 0.09912669 0.59912669] [0.65087331 0.15087331 0.84912669] [0.34912669 0.34912669 0.34912669] [0.15087331 0.84912669 0.65087331] [0.84912669 0.65087331 0.15087331] [0.15087331 0.65087331 0.84912669] [0.65087331 0.84912669 0.15087331] [0.84912669 0.15087331 0.65087331] [0.59912669 0.09912669 0.40087331] [0.09912669 0.40087331 0.59912669] [0.40087331 0.59912669 0.09912669] [0.90087331 0.40087331 0.40087331] [0.09912669 0.09912669 0.90087331] [0.59912669 0.90087331 0.59912669] [0.65087331 0.65087331 0.34912669] [0.34912669 0.84912669 0.84912669] [0.15087331 0.34912669 0.15087331] [0.15087331 0.15087331 0.34912669] [0.65087331 0.34912669 0.65087331] [0.59912669 0.59912669 0.90087331] [0.09912669 0.90087331 0.09912669] [0.40087331 0.90087331 0.40087331] [0.90087331 0.09912669 0.09912669] [0.84912669 0.34912669 0.84912669] [0.34912669 0.65087331 0.65087331] [0.34912669 0.15087331 0.15087331] [0.90087331 0.59912669 0.59912669] [0.40087331 0.40087331 0.90087331] [0.84912669 0.84912669 0.34912669] [0.44134608 0.44134608 0.25124286] [0.55865392 0.05865392 0.75124286] [0.05865392 0.94134608 0.74875714] [0.94134608 0.55865392 0.24875714] [0.25124286 0.44134608 0.44134608] [0.75124286 0.55865392 0.05865392] [0.74875714 0.05865392 0.94134608] [0.24875714 0.94134608 0.55865392] [0.44134608 0.25124286 0.44134608] [0.05865392 0.75124286 0.55865392] [0.94134608 0.74875714 0.05865392] [0.55865392 0.24875714 0.94134608] [0.19134608 0.69134608 0.49875714] [0.80865392 0.80865392 0.99875714] [0.69134608 0.30865392 0.00124286] [0.30865392 0.19134608 0.50124286] [0.19134608 0.50124286 0.30865392] [0.30865392 0.00124286 0.69134608] [0.80865392 0.99875714 0.80865392] [0.69134608 0.49875714 0.19134608] [0.00124286 0.69134608 0.30865392] [0.50124286 0.30865392 0.19134608] [0.49875714 0.19134608 0.69134608] [0.99875714 0.80865392 0.80865392] [0.69134608 0.19134608 0.49875714] [0.19134608 0.30865392 0.50124286] [0.30865392 0.69134608 0.00124286] [0.49875714 0.69134608 0.19134608] [0.50124286 0.19134608 0.30865392] [0.00124286 0.30865392 0.69134608] [0.19134608 0.49875714 0.69134608] [0.30865392 0.50124286 0.19134608] [0.69134608 0.00124286 0.30865392] [0.05865392 0.55865392 0.75124286] [0.55865392 0.94134608 0.24875714] [0.94134608 0.05865392 0.74875714] [0.05865392 0.74875714 0.94134608] [0.94134608 0.24875714 0.55865392] [0.55865392 0.75124286 0.05865392] [0.24875714 0.55865392 0.94134608] [0.74875714 0.94134608 0.05865392] [0.75124286 0.05865392 0.55865392] [0.44134608 0.94134608 0.75124286] [0.55865392 0.55865392 0.25124286] [0.05865392 0.44134608 0.24875714] [0.25124286 0.94134608 0.94134608] [0.74875714 0.55865392 0.44134608] [0.24875714 0.44134608 0.05865392] [0.44134608 0.75124286 0.94134608] [0.05865392 0.25124286 0.05865392] [0.55865392 0.74875714 0.44134608] [0.19134608 0.19134608 0.99875714] [0.80865392 0.30865392 0.49875714] [0.69134608 0.80865392 0.50124286] [0.19134608 0.00124286 0.80865392] [0.80865392 0.49875714 0.30865392] [0.69134608 0.99875714 0.69134608] [0.00124286 0.19134608 0.80865392] [0.50124286 0.80865392 0.69134608] [0.99875714 0.30865392 0.30865392] [0.69134608 0.69134608 0.99875714] [0.19134608 0.80865392 0.00124286] [0.50124286 0.69134608 0.80865392] [0.00124286 0.80865392 0.19134608] [0.19134608 0.99875714 0.19134608] [0.69134608 0.50124286 0.80865392] [0.05865392 0.05865392 0.25124286] [0.55865392 0.44134608 0.74875714] [0.05865392 0.24875714 0.44134608] [0.55865392 0.25124286 0.55865392] [0.24875714 0.05865392 0.44134608] [0.74875714 0.44134608 0.55865392] [0.94134608 0.44134608 0.75124286] [0.44134608 0.55865392 0.74875714] [0.75124286 0.44134608 0.94134608] [0.25124286 0.55865392 0.55865392] [0.94134608 0.25124286 0.94134608] [0.44134608 0.74875714 0.55865392] [0.30865392 0.80865392 0.49875714] [0.80865392 0.19134608 0.00124286] [0.80865392 0.00124286 0.19134608] [0.30865392 0.99875714 0.30865392] [0.99875714 0.19134608 0.19134608] [0.49875714 0.80865392 0.30865392] [0.80865392 0.69134608 0.50124286] [0.99875714 0.69134608 0.69134608] [0.80865392 0.50124286 0.69134608] [0.44134608 0.05865392 0.24875714] [0.44134608 0.24875714 0.05865392] [0.25124286 0.05865392 0.05865392] [0.94134608 0.94134608 0.25124286] [0.75124286 0.94134608 0.44134608] [0.94134608 0.75124286 0.44134608] [0.30865392 0.30865392 0.99875714] [0.30865392 0.49875714 0.80865392] [0.49875714 0.30865392 0.80865392]] cellpar = Cell([[14.14859911117875, 4.2961677575514904e-32, -2.9658053670230244e-32], [3.752889632776672e-33, 14.14859911117875, 1.7178484481355008e-17], [7.418666900298057e-32, 1.7178484481354913e-17, 14.14859911117875]]) forces = [[-2.32526598e-31 -1.27889629e-30 -3.48789897e-31] [ 1.16263299e-31 -9.30106392e-31 1.27889629e-30] [ 1.16263299e-30 2.09273938e-30 1.16263299e-31] [-9.30106392e-31 -5.81316495e-31 1.86021278e-30] [ 2.32526598e-31 2.32526598e-31 7.99310181e-31] [ 1.30796211e-31 2.09273938e-30 -6.97579794e-31] [-8.13843093e-31 -1.19169881e-30 7.59344671e-31] [-1.86021278e-30 -2.61592423e-31 -9.30106392e-31] [ 2.85943968e-09 2.85943968e-09 2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 -2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 -2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [-2.85943968e-09 2.85943968e-09 2.85943968e-09] [-2.85943968e-09 2.85943968e-09 2.85943968e-09] [ 2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 2.85943968e-09 2.85943968e-09 2.85943968e-09] [-2.85943968e-09 -2.85943968e-09 -2.85943968e-09] [ 8.36937742e-10 8.36937742e-10 5.92358866e-10] [-8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [ 5.92358866e-10 8.36937742e-10 8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 8.36937742e-10] [-8.36937742e-10 5.92358866e-10 -8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 5.92358866e-10] [ 8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 5.92358866e-10 8.36937742e-10] [-8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 8.36937742e-10 8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 5.92358866e-10] [-5.92358866e-10 8.36937742e-10 8.36937742e-10] [ 5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 8.36937742e-10] [-8.36937742e-10 5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 5.92358866e-10] [-8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 -5.92358866e-10] [ 5.92358866e-10 8.36937742e-10 8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 8.36937742e-10] [-8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 5.92358866e-10] [ 8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 5.92358866e-10] [ 5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -8.36937742e-10 5.92358866e-10] [-8.36937742e-10 8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 -5.92358866e-10 8.36937742e-10] [-8.36937742e-10 5.92358866e-10 -8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 8.36937742e-10] [-5.92358866e-10 8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 5.92358866e-10] [ 8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [ 5.92358866e-10 8.36937742e-10 8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [-8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 8.36937742e-10 5.92358866e-10] [-8.36937742e-10 5.92358866e-10 8.36937742e-10] [-8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [-5.92358866e-10 8.36937742e-10 8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [-8.36937742e-10 8.36937742e-10 5.92358866e-10] [-5.92358866e-10 8.36937742e-10 8.36937742e-10] [-8.36937742e-10 5.92358866e-10 8.36937742e-10] [ 8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [ 8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [ 5.92358866e-10 -8.36937742e-10 -8.36937742e-10] [ 8.36937742e-10 8.36937742e-10 5.92358866e-10] [ 5.92358866e-10 8.36937742e-10 8.36937742e-10] [ 8.36937742e-10 5.92358866e-10 8.36937742e-10] [-8.36937742e-10 -8.36937742e-10 -5.92358866e-10] [-8.36937742e-10 -5.92358866e-10 -8.36937742e-10] [-5.92358866e-10 -8.36937742e-10 -8.36937742e-10]] stress = [-2.74204847e-11 -2.74204847e-11 -2.74204847e-11 9.33707952e-27 1.05480965e-58 1.34682509e-59] energy per atom = -4.266598548532713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0