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 15:21:18 -553.326023 2.592791 BFGS: 1 15:21:18 -556.987466 2.448830 BFGS: 2 15:21:20 -561.486498 2.166933 BFGS: 3 15:21:22 -565.395399 1.858593 BFGS: 4 15:21:24 -568.633351 1.862899 BFGS: 5 15:21:25 -570.992880 1.849965 BFGS: 6 15:21:26 -572.413848 1.826120 BFGS: 7 15:21:27 -573.197948 1.797567 BFGS: 8 15:21:29 -573.616365 1.768680 BFGS: 9 15:21:31 -573.869178 1.742051 BFGS: 10 15:21:32 -574.068357 1.718337 BFGS: 11 15:21:33 -574.257255 1.697010 BFGS: 12 15:21:34 -574.448282 1.677406 BFGS: 13 15:21:36 -574.644147 1.659033 BFGS: 14 15:21:38 -574.844911 1.641558 BFGS: 15 15:21:39 -575.049992 1.624758 BFGS: 16 15:21:40 -575.258723 1.608478 BFGS: 17 15:21:42 -575.470501 1.592609 BFGS: 18 15:21:45 -575.684810 1.577071 BFGS: 19 15:21:48 -575.901212 1.561805 BFGS: 20 15:21:49 -576.119339 1.546766 BFGS: 21 15:21:51 -576.338875 1.531920 BFGS: 22 15:21:53 -576.559545 1.517240 BFGS: 23 15:21:55 -576.781108 1.502705 BFGS: 24 15:21:57 -577.003349 1.488298 BFGS: 25 15:21:58 -577.226076 1.474004 BFGS: 26 15:22:01 -577.449112 1.459812 BFGS: 27 15:22:04 -577.672296 1.445711 BFGS: 28 15:22:07 -577.895480 1.431693 BFGS: 29 15:22:08 -578.118526 1.417750 BFGS: 30 15:22:12 -578.341306 1.403875 BFGS: 31 15:22:14 -578.563698 1.390062 BFGS: 32 15:22:17 -578.785588 1.376306 BFGS: 33 15:22:18 -579.006871 1.362599 BFGS: 34 15:22:20 -579.227444 1.348939 BFGS: 35 15:22:22 -579.447213 1.335319 BFGS: 36 15:22:24 -579.666087 1.321735 BFGS: 37 15:22:27 -579.883979 1.308183 BFGS: 38 15:22:29 -580.100810 1.294658 BFGS: 39 15:22:30 -580.316500 1.281156 BFGS: 40 15:22:31 -580.530978 1.267672 BFGS: 41 15:22:33 -580.744173 1.254203 BFGS: 42 15:22:35 -580.956019 1.240745 BFGS: 43 15:22:37 -581.166454 1.227293 BFGS: 44 15:22:38 -581.375419 1.213844 BFGS: 45 15:22:40 -581.582856 1.200393 BFGS: 46 15:22:42 -581.788713 1.186937 BFGS: 47 15:22:44 -581.992938 1.173472 BFGS: 48 15:22:46 -582.195483 1.159995 BFGS: 49 15:22:47 -582.396303 1.146500 BFGS: 50 15:22:49 -582.595353 1.132984 BFGS: 51 15:22:51 -582.792593 1.119443 BFGS: 52 15:22:52 -582.987983 1.105872 BFGS: 53 15:22:56 -583.181485 1.092269 BFGS: 54 15:22:58 -583.373064 1.078627 BFGS: 55 15:23:01 -583.562685 1.064943 BFGS: 56 15:23:03 -583.750316 1.051212 BFGS: 57 15:23:04 -583.935924 1.037429 BFGS: 58 15:23:05 -584.119481 1.023588 BFGS: 59 15:23:08 -584.300956 1.009685 BFGS: 60 15:23:09 -584.480322 0.995713 BFGS: 61 15:23:11 -584.657550 0.981666 BFGS: 62 15:23:13 -584.832615 0.967538 BFGS: 63 15:23:14 -585.005490 0.953322 BFGS: 64 15:23:16 -585.176150 0.939010 BFGS: 65 15:23:17 -585.344568 0.924594 BFGS: 66 15:23:19 -585.510721 0.910065 BFGS: 67 15:23:20 -585.674582 0.895415 BFGS: 68 15:23:21 -585.836126 0.880633 BFGS: 69 15:23:23 -585.995328 0.865708 BFGS: 70 15:23:26 -586.152161 0.850630 BFGS: 71 15:23:27 -586.306599 0.835385 BFGS: 72 15:23:28 -586.458616 0.819961 BFGS: 73 15:23:30 -586.608182 0.804343 BFGS: 74 15:23:31 -586.755269 0.788515 BFGS: 75 15:23:34 -586.899845 0.772462 BFGS: 76 15:23:37 -587.041879 0.756167 BFGS: 77 15:23:39 -587.181338 0.739609 BFGS: 78 15:23:42 -587.318186 0.722771 BFGS: 79 15:23:44 -587.452384 0.705632 BFGS: 80 15:23:45 -587.583894 0.688169 BFGS: 81 15:23:47 -587.712671 0.670359 BFGS: 82 15:23:49 -587.838670 0.652179 BFGS: 83 15:23:50 -587.961843 0.633605 BFGS: 84 15:23:53 -588.082137 0.614611 BFGS: 85 15:23:55 -588.199495 0.595172 BFGS: 86 15:23:56 -588.313856 0.575261 BFGS: 87 15:23:58 -588.425155 0.554854 BFGS: 88 15:23:59 -588.533322 0.533927 BFGS: 89 15:24:01 -588.638281 0.512454 BFGS: 90 15:24:03 -588.739950 0.490417 BFGS: 91 15:24:04 -588.838242 0.467795 BFGS: 92 15:24:06 -588.933061 0.444574 BFGS: 93 15:24:08 -589.024307 0.420744 BFGS: 94 15:24:09 -589.111868 0.396300 BFGS: 95 15:24:12 -589.195627 0.371247 BFGS: 96 15:24:13 -589.275456 0.345596 BFGS: 97 15:24:14 -589.351218 0.319369 BFGS: 98 15:24:16 -589.422765 0.292601 BFGS: 99 15:24:17 -589.489938 0.265342 BFGS: 100 15:24:18 -589.552562 0.237656 BFGS: 101 15:24:19 -589.610452 0.209628 BFGS: 102 15:24:21 -589.663404 0.181364 BFGS: 103 15:24:22 -589.711199 0.152994 BFGS: 104 15:24:24 -589.753594 0.124678 BFGS: 105 15:24:26 -589.790324 0.096618 BFGS: 106 15:24:28 -589.821094 0.074406 BFGS: 107 15:24:30 -589.845566 0.059331 BFGS: 108 15:24:32 -589.863347 0.042566 BFGS: 109 15:24:34 -589.873927 0.027233 BFGS: 110 15:24:36 -589.876723 0.018363 BFGS: 111 15:24:38 -589.876956 0.014596 BFGS: 112 15:24:39 -589.877302 0.003121 BFGS: 113 15:24:41 -589.877314 0.002258 BFGS: 114 15:24:42 -589.877319 0.000998 BFGS: 115 15:24:44 -589.877321 0.000727 BFGS: 116 15:24:46 -589.877322 0.000611 BFGS: 117 15:24:48 -589.877323 0.000366 BFGS: 118 15:24:50 -589.877324 0.000163 BFGS: 119 15:24:51 -589.877324 0.000030 BFGS: 120 15:24:53 -589.877324 0.000002 BFGS: 121 15:24:55 -589.877324 0.000000 BFGS: 122 15:24:56 -589.877324 0.000000 BFGS: 123 15:24:58 -589.877324 0.000000 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