element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', '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: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 15:12:45 -718.791263 1.502113 BFGS: 1 15:12:46 -719.203271 0.857814 BFGS: 2 15:12:46 -719.486574 0.503913 BFGS: 3 15:12:46 -719.673995 0.559623 BFGS: 4 15:12:46 -719.756275 0.368874 BFGS: 5 15:12:46 -719.849534 0.333483 BFGS: 6 15:12:46 -719.916203 0.327673 BFGS: 7 15:12:46 -719.974662 0.276963 BFGS: 8 15:12:46 -720.014132 0.201033 BFGS: 9 15:12:46 -720.044920 0.187661 BFGS: 10 15:12:47 -720.066392 0.187695 BFGS: 11 15:12:47 -720.078113 0.183923 BFGS: 12 15:12:47 -720.085309 0.179617 BFGS: 13 15:12:47 -720.092495 0.172553 BFGS: 14 15:12:47 -720.101346 0.163092 BFGS: 15 15:12:48 -720.111129 0.151948 BFGS: 16 15:12:48 -720.119981 0.143432 BFGS: 17 15:12:48 -720.127901 0.137475 BFGS: 18 15:12:49 -720.137086 0.132063 BFGS: 19 15:12:49 -720.149531 0.131258 BFGS: 20 15:12:50 -720.162010 0.123872 BFGS: 21 15:12:50 -720.174051 0.104920 BFGS: 22 15:12:50 -720.185069 0.104650 BFGS: 23 15:12:50 -720.195173 0.101911 BFGS: 24 15:12:51 -720.204999 0.100591 BFGS: 25 15:12:52 -720.214905 0.107545 BFGS: 26 15:12:52 -720.224733 0.110601 BFGS: 27 15:12:53 -720.233850 0.091577 BFGS: 28 15:12:53 -720.241103 0.075439 BFGS: 29 15:12:54 -720.244129 0.067466 BFGS: 30 15:12:54 -720.246443 0.049805 BFGS: 31 15:12:55 -720.248475 0.052527 BFGS: 32 15:12:55 -720.249871 0.043194 BFGS: 33 15:12:55 -720.250597 0.019784 BFGS: 34 15:12:56 -720.250813 0.014833 BFGS: 35 15:12:56 -720.250906 0.013435 BFGS: 36 15:12:57 -720.251045 0.012719 BFGS: 37 15:12:57 -720.251313 0.018200 BFGS: 38 15:12:58 -720.251738 0.020793 BFGS: 39 15:12:58 -720.252239 0.031743 BFGS: 40 15:12:58 -720.252682 0.034865 BFGS: 41 15:12:59 -720.253057 0.028575 BFGS: 42 15:12:59 -720.253410 0.014955 BFGS: 43 15:13:00 -720.253687 0.011791 BFGS: 44 15:13:00 -720.253819 0.010119 BFGS: 45 15:13:00 -720.253870 0.011091 BFGS: 46 15:13:00 -720.253913 0.011808 BFGS: 47 15:13:01 -720.253980 0.012319 BFGS: 48 15:13:01 -720.254061 0.012128 BFGS: 49 15:13:01 -720.254129 0.011198 BFGS: 50 15:13:02 -720.254170 0.010254 BFGS: 51 15:13:02 -720.254203 0.009661 BFGS: 52 15:13:03 -720.254246 0.009370 BFGS: 53 15:13:03 -720.254306 0.009505 BFGS: 54 15:13:04 -720.254377 0.010072 BFGS: 55 15:13:04 -720.254440 0.010685 BFGS: 56 15:13:04 -720.254479 0.010822 BFGS: 57 15:13:05 -720.254496 0.010503 BFGS: 58 15:13:05 -720.254506 0.010078 BFGS: 59 15:13:05 -720.254517 0.009592 BFGS: 60 15:13:06 -720.254534 0.009059 BFGS: 61 15:13:07 -720.254558 0.008680 BFGS: 62 15:13:07 -720.254585 0.008669 BFGS: 63 15:13:08 -720.254615 0.008975 BFGS: 64 15:13:08 -720.254661 0.011532 BFGS: 65 15:13:09 -720.254751 0.015684 BFGS: 66 15:13:09 -720.254929 0.018877 BFGS: 67 15:13:09 -720.255204 0.017572 BFGS: 68 15:13:10 -720.255456 0.009537 BFGS: 69 15:13:10 -720.255560 0.005783 BFGS: 70 15:13:11 -720.255581 0.003790 BFGS: 71 15:13:11 -720.255586 0.002359 BFGS: 72 15:13:12 -720.255591 0.001115 BFGS: 73 15:13:12 -720.255593 0.000606 BFGS: 74 15:13:12 -720.255593 0.000537 BFGS: 75 15:13:12 -720.255593 0.000519 BFGS: 76 15:13:13 -720.255593 0.000512 BFGS: 77 15:13:13 -720.255593 0.000494 BFGS: 78 15:13:13 -720.255593 0.000469 BFGS: 79 15:13:14 -720.255593 0.000501 BFGS: 80 15:13:14 -720.255594 0.000763 BFGS: 81 15:13:14 -720.255595 0.000904 BFGS: 82 15:13:15 -720.255596 0.000678 BFGS: 83 15:13:15 -720.255596 0.000242 BFGS: 84 15:13:16 -720.255596 0.000028 BFGS: 85 15:13:16 -720.255596 0.000002 BFGS: 86 15:13:17 -720.255596 0.000000 BFGS: 87 15:13:17 -720.255596 0.000000 BFGS: 88 15:13:17 -720.255596 0.000000 BFGS: 89 15:13:18 -720.255596 0.000000 BFGS: 90 15:13:18 -720.255596 0.000000 Minimization converged after 90 steps. Maximum force component: 5.5644446619873555e-09 eV/Angstrom Maximum stress component: 5.81790222604043e-11 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 = [[2.75248551e-01 0.00000000e+00 0.00000000e+00] [7.24751449e-01 0.00000000e+00 1.00000000e+00] [7.75248551e-01 5.00000000e-01 5.00000000e-01] [2.24751449e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.49801409e-01 1.00000000e+00] [1.00000000e+00 7.50198591e-01 1.00000000e+00] [5.00000000e-01 7.49801409e-01 5.00000000e-01] [5.00000000e-01 2.50198591e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-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 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 6.98785188e-01 6.80110554e-01] [1.00000000e+00 3.01214812e-01 6.80110554e-01] [1.00000000e+00 6.98785188e-01 3.19889446e-01] [1.00000000e+00 3.01214812e-01 3.19889446e-01] [5.00000000e-01 1.98785188e-01 1.80110554e-01] [5.00000000e-01 8.01214812e-01 1.80110554e-01] [5.00000000e-01 1.98785188e-01 8.19889446e-01] [5.00000000e-01 8.01214812e-01 8.19889446e-01] [7.16377713e-01 6.55752741e-01 1.00000000e+00] [2.83622287e-01 3.44247259e-01 1.00000000e+00] [2.83622287e-01 6.55752741e-01 1.00000000e+00] [7.16377713e-01 3.44247259e-01 1.00000000e+00] [2.16377713e-01 1.55752741e-01 5.00000000e-01] [7.83622287e-01 8.44247259e-01 5.00000000e-01] [7.83622287e-01 1.55752741e-01 5.00000000e-01] [2.16377713e-01 8.44247259e-01 5.00000000e-01] [4.10625157e-01 9.87038390e-02 1.00000000e+00] [5.89374843e-01 9.01296161e-01 1.00000000e+00] [5.89374843e-01 9.87038390e-02 1.00000000e+00] [4.10625157e-01 9.01296161e-01 1.00000000e+00] [9.10625157e-01 5.98703839e-01 5.00000000e-01] [8.93748433e-02 4.01296161e-01 5.00000000e-01] [8.93748433e-02 5.98703839e-01 5.00000000e-01] [9.10625157e-01 4.01296161e-01 5.00000000e-01] [5.90867048e-01 6.80125908e-01 7.50390303e-01] [4.09132952e-01 3.19874092e-01 7.50390303e-01] [4.09132952e-01 6.80125908e-01 2.49609697e-01] [5.90867048e-01 3.19874092e-01 2.49609697e-01] [9.08670485e-02 1.80125908e-01 2.50390303e-01] [9.09132952e-01 8.19874092e-01 2.50390303e-01] [9.09132952e-01 1.80125908e-01 7.49609697e-01] [9.08670485e-02 8.19874092e-01 7.49609697e-01] [4.09132952e-01 3.19874092e-01 2.49609697e-01] [5.90867048e-01 6.80125908e-01 2.49609697e-01] [5.90867048e-01 3.19874092e-01 7.50390303e-01] [4.09132952e-01 6.80125908e-01 7.50390303e-01] [9.09132952e-01 8.19874092e-01 7.49609697e-01] [9.08670485e-02 1.80125908e-01 7.49609697e-01] [9.08670485e-02 8.19874092e-01 2.50390303e-01] [9.09132952e-01 1.80125908e-01 2.50390303e-01] [2.50652492e-01 1.13432919e-01 1.78816861e-01] [7.49347508e-01 8.86567081e-01 1.78816861e-01] [7.49347508e-01 1.13432919e-01 8.21183139e-01] [2.50652492e-01 8.86567081e-01 8.21183139e-01] [7.50652492e-01 6.13432919e-01 6.78816861e-01] [2.49347508e-01 3.86567081e-01 6.78816861e-01] [2.49347508e-01 6.13432919e-01 3.21183139e-01] [7.50652492e-01 3.86567081e-01 3.21183139e-01] [7.49347508e-01 8.86567081e-01 8.21183139e-01] [2.50652492e-01 1.13432919e-01 8.21183139e-01] [2.50652492e-01 8.86567081e-01 1.78816861e-01] [7.49347508e-01 1.13432919e-01 1.78816861e-01] [2.49347508e-01 3.86567081e-01 3.21183139e-01] [7.50652492e-01 6.13432919e-01 3.21183139e-01] [7.50652492e-01 3.86567081e-01 6.78816861e-01] [2.49347508e-01 6.13432919e-01 6.78816861e-01] [1.00000000e+00 6.51897773e-01 5.00000000e-01] [1.00000000e+00 3.48102227e-01 5.00000000e-01] [5.00000000e-01 1.51897773e-01 1.00000000e+00] [5.00000000e-01 8.48102227e-01 1.00000000e+00] [1.00000000e+00 2.28060890e-01 2.07937301e-01] [1.00000000e+00 7.71939110e-01 2.07937301e-01] [0.00000000e+00 2.28060890e-01 7.92062699e-01] [1.62835931e-32 7.71939110e-01 7.92062699e-01] [5.00000000e-01 7.28060890e-01 7.07937301e-01] [5.00000000e-01 2.71939110e-01 7.07937301e-01] [5.00000000e-01 7.28060890e-01 2.92062699e-01] [5.00000000e-01 2.71939110e-01 2.92062699e-01] [2.99053646e-01 8.35483734e-02 1.00000000e+00] [7.00946354e-01 9.16451627e-01 1.00000000e+00] [7.00946354e-01 8.35483734e-02 1.00000000e+00] [2.99053646e-01 9.16451627e-01 1.00000000e+00] [7.99053646e-01 5.83548373e-01 5.00000000e-01] [2.00946354e-01 4.16451627e-01 5.00000000e-01] [2.00946354e-01 5.83548373e-01 5.00000000e-01] [7.99053646e-01 4.16451627e-01 5.00000000e-01] [2.01389598e-01 1.75123018e-01 2.93321267e-01] [7.98610402e-01 8.24876982e-01 2.93321267e-01] [7.98610402e-01 1.75123018e-01 7.06678733e-01] [2.01389598e-01 8.24876982e-01 7.06678733e-01] [7.01389598e-01 6.75123018e-01 7.93321267e-01] [2.98610402e-01 3.24876982e-01 7.93321267e-01] [2.98610402e-01 6.75123018e-01 2.06678733e-01] [7.01389598e-01 3.24876982e-01 2.06678733e-01] [7.98610402e-01 8.24876982e-01 7.06678733e-01] [2.01389598e-01 1.75123018e-01 7.06678733e-01] [2.01389598e-01 8.24876982e-01 2.93321267e-01] [7.98610402e-01 1.75123018e-01 2.93321267e-01] [2.98610402e-01 3.24876982e-01 2.06678733e-01] [7.01389598e-01 6.75123018e-01 2.06678733e-01] [7.01389598e-01 3.24876982e-01 7.93321267e-01] [2.98610402e-01 6.75123018e-01 7.93321267e-01]] cellpar = Cell([[14.462696030199577, 1.5873256658065034e-30, 1.8855009990532696e-16], [-7.112075427656991e-31, 19.22374362074622, 8.61319378863799e-17], [3.953927610302341e-31, -1.1413426122699227e-17, 7.63175314669286]]) forces = [[ 3.84985453e-10 4.22533454e-41 5.01905354e-27] [-3.84985453e-10 -4.22533454e-41 -5.01905354e-27] [ 3.84985453e-10 4.22533454e-41 5.01905354e-27] [-3.84985453e-10 -4.22533454e-41 -5.01905354e-27] [ 3.34750746e-41 -9.04822030e-10 -4.05405297e-27] [-2.08906049e-33 9.04822030e-10 4.05405297e-27] [ 3.34750746e-41 -9.04822030e-10 -4.05405297e-27] [-3.34750746e-41 9.04822030e-10 4.05405297e-27] [ 7.13065968e-31 -1.89560747e-30 6.58480342e-31] [-7.13065968e-31 -1.89560747e-30 -7.52548962e-31] [-3.56532984e-31 -7.03406692e-50 4.70343101e-32] [ 5.45596073e-62 -9.47803737e-31 3.76274481e-31] [-1.94943682e-62 5.62725354e-49 -3.76274481e-31] [-1.90018951e-63 1.89560747e-30 1.31696068e-30] [-7.13065968e-31 -1.68817606e-48 1.12882344e-30] [ 5.06361100e-62 -1.89560747e-30 -3.76274481e-31] [ 5.01374509e-32 1.50964377e-09 2.18012974e-09] [-1.11416556e-32 -1.50964377e-09 2.18012974e-09] [ 2.22833113e-32 1.50964377e-09 -2.18012974e-09] [ 2.22833114e-32 -1.50964377e-09 -2.18012974e-09] [ 2.43723720e-32 1.50964377e-09 2.18012974e-09] [-1.11416556e-32 -1.50964377e-09 2.18012974e-09] [-1.68801377e-40 1.50964377e-09 -2.18012974e-09] [ 3.34249672e-32 -1.50964377e-09 -2.18012974e-09] [ 3.42424360e-10 -5.82624279e-10 1.85223296e-27] [-3.42424360e-10 5.82624279e-10 -1.85373806e-27] [-3.42424360e-10 -5.82624279e-10 -7.07387892e-27] [ 3.42424360e-10 5.82624279e-10 7.07463147e-27] [ 3.42424360e-10 -5.82624279e-10 1.85223296e-27] [-3.42424360e-10 5.82624279e-10 -1.85373806e-27] [-3.42424360e-10 -5.82624279e-10 -7.07387892e-27] [ 3.42424360e-10 5.82624279e-10 7.07463147e-27] [-6.65983211e-10 -6.02529807e-10 -1.13821474e-26] [ 6.65983211e-10 6.02529807e-10 1.13820534e-26] [ 6.65983211e-10 -6.02529807e-10 5.98278660e-27] [-6.65983211e-10 6.02529807e-10 -5.98283364e-27] [-6.65983211e-10 -6.02529807e-10 -1.13821662e-26] [ 6.65983211e-10 6.02529807e-10 1.13820651e-26] [ 6.65983211e-10 -6.02529807e-10 5.98277485e-27] [-6.65983211e-10 6.02529807e-10 -5.98283364e-27] [ 3.12274042e-09 -1.32370723e-09 2.79847857e-10] [-3.12274042e-09 1.32370723e-09 2.79847857e-10] [-3.12274042e-09 -1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 -1.32370723e-09 2.79847857e-10] [-3.12274042e-09 1.32370723e-09 2.79847857e-10] [-3.12274042e-09 -1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 1.32370723e-09 -2.79847857e-10] [-3.12274042e-09 1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 -1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 1.32370723e-09 2.79847857e-10] [-3.12274042e-09 -1.32370723e-09 2.79847857e-10] [-3.12274042e-09 1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 -1.32370723e-09 -2.79847857e-10] [ 3.12274042e-09 1.32370723e-09 2.79847857e-10] [-3.12274042e-09 -1.32370723e-09 2.79847857e-10] [-2.25272793e-09 1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 -1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 -1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 -1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 -1.26577336e-09 -3.28973422e-09] [ 2.25272793e-09 -1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 -1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 -1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 1.26577336e-09 -3.28973422e-09] [-2.25272793e-09 -1.26577336e-09 3.28973422e-09] [ 2.25272793e-09 1.26577336e-09 3.28973422e-09] [ 1.50982400e-42 -4.08101261e-11 -1.82473399e-28] [-1.50982400e-42 4.08101261e-11 1.83225948e-28] [ 1.50982400e-42 -4.08101261e-11 -1.83414085e-28] [-1.50982400e-42 4.08101261e-11 1.83414085e-28] [-2.16660304e-40 4.34204689e-09 -1.08129290e-09] [ 2.85226387e-30 -4.34204689e-09 -1.08129290e-09] [-1.04619105e-40 4.34204689e-09 1.08129290e-09] [ 2.16660304e-40 -4.34204689e-09 1.08129290e-09] [ 1.06959895e-30 4.34204689e-09 -1.08129290e-09] [ 2.13919790e-30 -4.34204689e-09 -1.08129290e-09] [-1.42613194e-30 4.34204689e-09 1.08129290e-09] [ 2.16660304e-40 -4.34204689e-09 1.08129290e-09] [ 5.56130930e-09 -5.56444466e-09 4.75705293e-26] [-5.56130930e-09 5.56444466e-09 -4.75720344e-26] [-5.56130930e-09 -5.56444466e-09 -9.74334917e-26] [ 5.56130930e-09 5.56444466e-09 9.74327391e-26] [ 5.56130930e-09 -5.56444466e-09 4.75705293e-26] [-5.56130930e-09 5.56444466e-09 -4.75720344e-26] [-5.56130930e-09 -5.56444466e-09 -9.74334917e-26] [ 5.56130930e-09 5.56444466e-09 9.74329272e-26] [-1.72834969e-09 8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 -8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 -8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 -8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 -8.15799339e-10 -2.83147073e-09] [ 1.72834969e-09 -8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 -8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 -8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 8.15799339e-10 -2.83147073e-09] [-1.72834969e-09 -8.15799339e-10 2.83147073e-09] [ 1.72834969e-09 8.15799339e-10 2.83147073e-09]] stress = [-1.66910361e-11 -2.25422217e-11 -5.81790223e-11 1.01339098e-26 2.54371132e-44 8.55933502e-43] energy per atom = -6.669033296751143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0