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 16:04:32 -553.326023 2.592791 BFGS: 1 16:04:33 -556.987466 2.448830 BFGS: 2 16:04:34 -561.486498 2.166933 BFGS: 3 16:04:35 -565.395399 1.858593 BFGS: 4 16:04:36 -568.633351 1.862899 BFGS: 5 16:04:38 -570.992880 1.849965 BFGS: 6 16:04:39 -572.413848 1.826120 BFGS: 7 16:04:39 -573.197948 1.797567 BFGS: 8 16:04:40 -573.616365 1.768680 BFGS: 9 16:04:41 -573.869178 1.742051 BFGS: 10 16:04:41 -574.068357 1.718337 BFGS: 11 16:04:43 -574.257255 1.697010 BFGS: 12 16:04:44 -574.448282 1.677406 BFGS: 13 16:04:45 -574.644147 1.659033 BFGS: 14 16:04:46 -574.844911 1.641558 BFGS: 15 16:04:47 -575.049992 1.624758 BFGS: 16 16:04:47 -575.258723 1.608478 BFGS: 17 16:04:49 -575.470501 1.592609 BFGS: 18 16:04:50 -575.684810 1.577071 BFGS: 19 16:04:51 -575.901212 1.561805 BFGS: 20 16:04:51 -576.119339 1.546766 BFGS: 21 16:04:53 -576.338875 1.531920 BFGS: 22 16:04:54 -576.559545 1.517240 BFGS: 23 16:04:54 -576.781108 1.502705 BFGS: 24 16:04:55 -577.003349 1.488298 BFGS: 25 16:04:57 -577.226076 1.474004 BFGS: 26 16:04:58 -577.449112 1.459812 BFGS: 27 16:04:59 -577.672296 1.445711 BFGS: 28 16:05:00 -577.895480 1.431693 BFGS: 29 16:05:01 -578.118526 1.417750 BFGS: 30 16:05:02 -578.341306 1.403875 BFGS: 31 16:05:03 -578.563698 1.390062 BFGS: 32 16:05:04 -578.785588 1.376306 BFGS: 33 16:05:06 -579.006871 1.362599 BFGS: 34 16:05:07 -579.227444 1.348939 BFGS: 35 16:05:08 -579.447213 1.335319 BFGS: 36 16:05:09 -579.666087 1.321735 BFGS: 37 16:05:11 -579.883979 1.308183 BFGS: 38 16:05:13 -580.100810 1.294658 BFGS: 39 16:05:14 -580.316500 1.281156 BFGS: 40 16:05:16 -580.530978 1.267672 BFGS: 41 16:05:18 -580.744173 1.254203 BFGS: 42 16:05:19 -580.956019 1.240745 BFGS: 43 16:05:21 -581.166454 1.227293 BFGS: 44 16:05:22 -581.375419 1.213844 BFGS: 45 16:05:23 -581.582856 1.200393 BFGS: 46 16:05:25 -581.788713 1.186937 BFGS: 47 16:05:30 -581.992938 1.173472 BFGS: 48 16:05:32 -582.195483 1.159995 BFGS: 49 16:05:33 -582.396303 1.146500 BFGS: 50 16:05:34 -582.595353 1.132984 BFGS: 51 16:05:36 -582.792593 1.119443 BFGS: 52 16:05:38 -582.987983 1.105872 BFGS: 53 16:05:40 -583.181485 1.092269 BFGS: 54 16:05:41 -583.373064 1.078627 BFGS: 55 16:05:43 -583.562685 1.064943 BFGS: 56 16:05:44 -583.750316 1.051212 BFGS: 57 16:05:46 -583.935924 1.037429 BFGS: 58 16:05:48 -584.119481 1.023588 BFGS: 59 16:05:50 -584.300956 1.009685 BFGS: 60 16:05:51 -584.480322 0.995713 BFGS: 61 16:05:52 -584.657550 0.981666 BFGS: 62 16:05:55 -584.832615 0.967538 BFGS: 63 16:05:56 -585.005490 0.953322 BFGS: 64 16:05:57 -585.176150 0.939010 BFGS: 65 16:05:58 -585.344568 0.924594 BFGS: 66 16:05:59 -585.510721 0.910065 BFGS: 67 16:06:00 -585.674582 0.895415 BFGS: 68 16:06:01 -585.836126 0.880633 BFGS: 69 16:06:03 -585.995328 0.865708 BFGS: 70 16:06:04 -586.152161 0.850630 BFGS: 71 16:06:06 -586.306599 0.835385 BFGS: 72 16:06:08 -586.458616 0.819961 BFGS: 73 16:06:09 -586.608182 0.804343 BFGS: 74 16:06:12 -586.755269 0.788515 BFGS: 75 16:06:13 -586.899845 0.772462 BFGS: 76 16:06:15 -587.041879 0.756167 BFGS: 77 16:06:16 -587.181338 0.739609 BFGS: 78 16:06:17 -587.318186 0.722771 BFGS: 79 16:06:18 -587.452384 0.705632 BFGS: 80 16:06:20 -587.583894 0.688169 BFGS: 81 16:06:21 -587.712671 0.670359 BFGS: 82 16:06:22 -587.838670 0.652179 BFGS: 83 16:06:23 -587.961843 0.633605 BFGS: 84 16:06:24 -588.082137 0.614611 BFGS: 85 16:06:25 -588.199495 0.595172 BFGS: 86 16:06:27 -588.313856 0.575261 BFGS: 87 16:06:28 -588.425155 0.554854 BFGS: 88 16:06:29 -588.533322 0.533927 BFGS: 89 16:06:29 -588.638281 0.512454 BFGS: 90 16:06:31 -588.739950 0.490417 BFGS: 91 16:06:32 -588.838242 0.467795 BFGS: 92 16:06:33 -588.933061 0.444574 BFGS: 93 16:06:34 -589.024307 0.420744 BFGS: 94 16:06:35 -589.111868 0.396300 BFGS: 95 16:06:36 -589.195627 0.371247 BFGS: 96 16:06:37 -589.275456 0.345596 BFGS: 97 16:06:38 -589.351218 0.319369 BFGS: 98 16:06:39 -589.422765 0.292601 BFGS: 99 16:06:40 -589.489938 0.265342 BFGS: 100 16:06:40 -589.552562 0.237656 BFGS: 101 16:06:41 -589.610452 0.209628 BFGS: 102 16:06:42 -589.663404 0.181364 BFGS: 103 16:06:43 -589.711199 0.152994 BFGS: 104 16:06:46 -589.753594 0.124678 BFGS: 105 16:06:47 -589.790324 0.096618 BFGS: 106 16:06:49 -589.821094 0.074406 BFGS: 107 16:06:50 -589.845566 0.059331 BFGS: 108 16:06:51 -589.863347 0.042566 BFGS: 109 16:06:53 -589.873927 0.027233 BFGS: 110 16:06:54 -589.876723 0.018363 BFGS: 111 16:06:54 -589.876956 0.014596 BFGS: 112 16:06:55 -589.877302 0.003121 BFGS: 113 16:06:56 -589.877314 0.002258 BFGS: 114 16:06:58 -589.877319 0.000998 BFGS: 115 16:07:00 -589.877321 0.000727 BFGS: 116 16:07:00 -589.877322 0.000611 BFGS: 117 16:07:01 -589.877323 0.000366 BFGS: 118 16:07:01 -589.877324 0.000163 BFGS: 119 16:07:02 -589.877324 0.000030 BFGS: 120 16:07:03 -589.877324 0.000002 BFGS: 121 16:07:04 -589.877324 0.000000 BFGS: 122 16:07:04 -589.877324 0.000000 BFGS: 123 16:07:06 -589.877324 0.000000 Minimization converged after 123 steps. Maximum force component: 2.859435582850649e-09 eV/Angstrom Maximum stress component: 2.7421001899345126e-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 = [[5.73113699e-34 0.00000000e+00 2.63071026e-33] [9.43963098e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.34129151e-33] [5.00000000e-01 8.98402558e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.00873307e-01 9.00873307e-01 9.00873307e-01] [9.91266927e-02 5.99126693e-01 4.00873307e-01] [5.99126693e-01 4.00873307e-01 9.91266927e-02] [4.00873307e-01 9.91266927e-02 5.99126693e-01] [6.50873307e-01 1.50873307e-01 8.49126693e-01] [3.49126693e-01 3.49126693e-01 3.49126693e-01] [1.50873307e-01 8.49126693e-01 6.50873307e-01] [8.49126693e-01 6.50873307e-01 1.50873307e-01] [1.50873307e-01 6.50873307e-01 8.49126693e-01] [6.50873307e-01 8.49126693e-01 1.50873307e-01] [8.49126693e-01 1.50873307e-01 6.50873307e-01] [5.99126693e-01 9.91266927e-02 4.00873307e-01] [9.91266927e-02 4.00873307e-01 5.99126693e-01] [4.00873307e-01 5.99126693e-01 9.91266927e-02] [9.00873307e-01 4.00873307e-01 4.00873307e-01] [9.91266927e-02 9.91266927e-02 9.00873307e-01] [5.99126693e-01 9.00873307e-01 5.99126693e-01] [6.50873307e-01 6.50873307e-01 3.49126693e-01] [3.49126693e-01 8.49126693e-01 8.49126693e-01] [1.50873307e-01 3.49126693e-01 1.50873307e-01] [1.50873307e-01 1.50873307e-01 3.49126693e-01] [6.50873307e-01 3.49126693e-01 6.50873307e-01] [5.99126693e-01 5.99126693e-01 9.00873307e-01] [9.91266927e-02 9.00873307e-01 9.91266927e-02] [4.00873307e-01 9.00873307e-01 4.00873307e-01] [9.00873307e-01 9.91266927e-02 9.91266927e-02] [8.49126693e-01 3.49126693e-01 8.49126693e-01] [3.49126693e-01 6.50873307e-01 6.50873307e-01] [3.49126693e-01 1.50873307e-01 1.50873307e-01] [9.00873307e-01 5.99126693e-01 5.99126693e-01] [4.00873307e-01 4.00873307e-01 9.00873307e-01] [8.49126693e-01 8.49126693e-01 3.49126693e-01] [4.41346079e-01 4.41346079e-01 2.51242864e-01] [5.58653921e-01 5.86539208e-02 7.51242864e-01] [5.86539208e-02 9.41346079e-01 7.48757136e-01] [9.41346079e-01 5.58653921e-01 2.48757136e-01] [2.51242864e-01 4.41346079e-01 4.41346079e-01] [7.51242864e-01 5.58653921e-01 5.86539208e-02] [7.48757136e-01 5.86539208e-02 9.41346079e-01] [2.48757136e-01 9.41346079e-01 5.58653921e-01] [4.41346079e-01 2.51242864e-01 4.41346079e-01] [5.86539208e-02 7.51242864e-01 5.58653921e-01] [9.41346079e-01 7.48757136e-01 5.86539208e-02] [5.58653921e-01 2.48757136e-01 9.41346079e-01] [1.91346079e-01 6.91346079e-01 4.98757136e-01] [8.08653921e-01 8.08653921e-01 9.98757136e-01] [6.91346079e-01 3.08653921e-01 1.24286413e-03] [3.08653921e-01 1.91346079e-01 5.01242864e-01] [1.91346079e-01 5.01242864e-01 3.08653921e-01] [3.08653921e-01 1.24286413e-03 6.91346079e-01] [8.08653921e-01 9.98757136e-01 8.08653921e-01] [6.91346079e-01 4.98757136e-01 1.91346079e-01] [1.24286413e-03 6.91346079e-01 3.08653921e-01] [5.01242864e-01 3.08653921e-01 1.91346079e-01] [4.98757136e-01 1.91346079e-01 6.91346079e-01] [9.98757136e-01 8.08653921e-01 8.08653921e-01] [6.91346079e-01 1.91346079e-01 4.98757136e-01] [1.91346079e-01 3.08653921e-01 5.01242864e-01] [3.08653921e-01 6.91346079e-01 1.24286413e-03] [4.98757136e-01 6.91346079e-01 1.91346079e-01] [5.01242864e-01 1.91346079e-01 3.08653921e-01] [1.24286413e-03 3.08653921e-01 6.91346079e-01] [1.91346079e-01 4.98757136e-01 6.91346079e-01] [3.08653921e-01 5.01242864e-01 1.91346079e-01] [6.91346079e-01 1.24286413e-03 3.08653921e-01] [5.86539208e-02 5.58653921e-01 7.51242864e-01] [5.58653921e-01 9.41346079e-01 2.48757136e-01] [9.41346079e-01 5.86539208e-02 7.48757136e-01] [5.86539208e-02 7.48757136e-01 9.41346079e-01] [9.41346079e-01 2.48757136e-01 5.58653921e-01] [5.58653921e-01 7.51242864e-01 5.86539208e-02] [2.48757136e-01 5.58653921e-01 9.41346079e-01] [7.48757136e-01 9.41346079e-01 5.86539208e-02] [7.51242864e-01 5.86539208e-02 5.58653921e-01] [4.41346079e-01 9.41346079e-01 7.51242864e-01] [5.58653921e-01 5.58653921e-01 2.51242864e-01] [5.86539208e-02 4.41346079e-01 2.48757136e-01] [2.51242864e-01 9.41346079e-01 9.41346079e-01] [7.48757136e-01 5.58653921e-01 4.41346079e-01] [2.48757136e-01 4.41346079e-01 5.86539208e-02] [4.41346079e-01 7.51242864e-01 9.41346079e-01] [5.86539208e-02 2.51242864e-01 5.86539208e-02] [5.58653921e-01 7.48757136e-01 4.41346079e-01] [1.91346079e-01 1.91346079e-01 9.98757136e-01] [8.08653921e-01 3.08653921e-01 4.98757136e-01] [6.91346079e-01 8.08653921e-01 5.01242864e-01] [1.91346079e-01 1.24286413e-03 8.08653921e-01] [8.08653921e-01 4.98757136e-01 3.08653921e-01] [6.91346079e-01 9.98757136e-01 6.91346079e-01] [1.24286413e-03 1.91346079e-01 8.08653921e-01] [5.01242864e-01 8.08653921e-01 6.91346079e-01] [9.98757136e-01 3.08653921e-01 3.08653921e-01] [6.91346079e-01 6.91346079e-01 9.98757136e-01] [1.91346079e-01 8.08653921e-01 1.24286413e-03] [5.01242864e-01 6.91346079e-01 8.08653921e-01] [1.24286413e-03 8.08653921e-01 1.91346079e-01] [1.91346079e-01 9.98757136e-01 1.91346079e-01] [6.91346079e-01 5.01242864e-01 8.08653921e-01] [5.86539208e-02 5.86539208e-02 2.51242864e-01] [5.58653921e-01 4.41346079e-01 7.48757136e-01] [5.86539208e-02 2.48757136e-01 4.41346079e-01] [5.58653921e-01 2.51242864e-01 5.58653921e-01] [2.48757136e-01 5.86539208e-02 4.41346079e-01] [7.48757136e-01 4.41346079e-01 5.58653921e-01] [9.41346079e-01 4.41346079e-01 7.51242864e-01] [4.41346079e-01 5.58653921e-01 7.48757136e-01] [7.51242864e-01 4.41346079e-01 9.41346079e-01] [2.51242864e-01 5.58653921e-01 5.58653921e-01] [9.41346079e-01 2.51242864e-01 9.41346079e-01] [4.41346079e-01 7.48757136e-01 5.58653921e-01] [3.08653921e-01 8.08653921e-01 4.98757136e-01] [8.08653921e-01 1.91346079e-01 1.24286413e-03] [8.08653921e-01 1.24286413e-03 1.91346079e-01] [3.08653921e-01 9.98757136e-01 3.08653921e-01] [9.98757136e-01 1.91346079e-01 1.91346079e-01] [4.98757136e-01 8.08653921e-01 3.08653921e-01] [8.08653921e-01 6.91346079e-01 5.01242864e-01] [9.98757136e-01 6.91346079e-01 6.91346079e-01] [8.08653921e-01 5.01242864e-01 6.91346079e-01] [4.41346079e-01 5.86539208e-02 2.48757136e-01] [4.41346079e-01 2.48757136e-01 5.86539208e-02] [2.51242864e-01 5.86539208e-02 5.86539208e-02] [9.41346079e-01 9.41346079e-01 2.51242864e-01] [7.51242864e-01 9.41346079e-01 4.41346079e-01] [9.41346079e-01 7.51242864e-01 4.41346079e-01] [3.08653921e-01 3.08653921e-01 9.98757136e-01] [3.08653921e-01 4.98757136e-01 8.08653921e-01] [4.98757136e-01 3.08653921e-01 8.08653921e-01]] cellpar = Cell([[14.14859911117875, -2.2514180524624428e-32, 1.026850677015156e-31], [5.661871857974298e-33, 14.14859911117875, 1.2454931776835742e-17], [2.938982571698511e-32, 1.2454931776835727e-17, 14.14859911117875]]) forces = [[ 2.32526598e-31 -4.65053196e-31 -5.81316495e-32] [-2.32526598e-31 -8.71974742e-32 1.74394948e-31] [-4.65053196e-31 1.26436338e-30 -3.48789897e-31] [-1.16263299e-31 5.81316495e-31 -1.16263299e-31] [ 2.17993686e-31 -1.45329124e-32 2.32526598e-31] [-3.48789897e-31 9.15573479e-31 4.65053196e-31] [ 3.48789897e-31 -5.81316495e-31 5.81316495e-31] [-2.61592423e-31 2.90658247e-31 -1.16263299e-31] [ 2.85943558e-09 2.85943558e-09 2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 -2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 -2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [-2.85943558e-09 2.85943558e-09 2.85943558e-09] [-2.85943558e-09 2.85943558e-09 2.85943558e-09] [ 2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 2.85943558e-09 2.85943558e-09 2.85943558e-09] [-2.85943558e-09 -2.85943558e-09 -2.85943558e-09] [ 8.36947794e-10 8.36947794e-10 5.92367832e-10] [-8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [ 5.92367832e-10 8.36947794e-10 8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 8.36947794e-10] [-8.36947794e-10 5.92367832e-10 -8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 5.92367832e-10] [ 8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 5.92367832e-10 8.36947794e-10] [-8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 8.36947794e-10 8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 5.92367832e-10] [-5.92367832e-10 8.36947794e-10 8.36947794e-10] [ 5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 8.36947794e-10] [-8.36947794e-10 5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 5.92367832e-10] [-8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 -5.92367832e-10] [ 5.92367832e-10 8.36947794e-10 8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 8.36947794e-10] [-8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 5.92367832e-10] [ 8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 5.92367832e-10] [ 5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -8.36947794e-10 5.92367832e-10] [-8.36947794e-10 8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 -5.92367832e-10 8.36947794e-10] [-8.36947794e-10 5.92367832e-10 -8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 8.36947794e-10] [-5.92367832e-10 8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 5.92367832e-10] [ 8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [ 5.92367832e-10 8.36947794e-10 8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [-8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 8.36947794e-10 5.92367832e-10] [-8.36947794e-10 5.92367832e-10 8.36947794e-10] [-8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [-5.92367832e-10 8.36947794e-10 8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [-8.36947794e-10 8.36947794e-10 5.92367832e-10] [-5.92367832e-10 8.36947794e-10 8.36947794e-10] [-8.36947794e-10 5.92367832e-10 8.36947794e-10] [ 8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [ 8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [ 5.92367832e-10 -8.36947794e-10 -8.36947794e-10] [ 8.36947794e-10 8.36947794e-10 5.92367832e-10] [ 5.92367832e-10 8.36947794e-10 8.36947794e-10] [ 8.36947794e-10 5.92367832e-10 8.36947794e-10] [-8.36947794e-10 -8.36947794e-10 -5.92367832e-10] [-8.36947794e-10 -5.92367832e-10 -8.36947794e-10] [-5.92367832e-10 -8.36947794e-10 -8.36947794e-10]] stress = [-2.74210019e-11 -2.74210019e-11 -2.74210019e-11 6.26724482e-27 2.05244875e-34 3.72581500e-51] energy per atom = -4.266598548532714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0