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 18:06:42 -718.791263 1.5021 BFGS: 1 18:06:42 -719.203271 0.8578 BFGS: 2 18:06:42 -719.486574 0.5039 BFGS: 3 18:06:42 -719.673995 0.5596 BFGS: 4 18:06:42 -719.756275 0.3689 BFGS: 5 18:06:43 -719.849534 0.3335 BFGS: 6 18:06:43 -719.916203 0.3277 BFGS: 7 18:06:43 -719.974662 0.2770 BFGS: 8 18:06:43 -720.014132 0.2010 BFGS: 9 18:06:43 -720.044920 0.1877 BFGS: 10 18:06:43 -720.066392 0.1877 BFGS: 11 18:06:43 -720.078113 0.1839 BFGS: 12 18:06:44 -720.085309 0.1796 BFGS: 13 18:06:44 -720.092495 0.1726 BFGS: 14 18:06:44 -720.101346 0.1631 BFGS: 15 18:06:44 -720.111129 0.1519 BFGS: 16 18:06:45 -720.119981 0.1434 BFGS: 17 18:06:46 -720.127901 0.1375 BFGS: 18 18:06:47 -720.137086 0.1321 BFGS: 19 18:06:48 -720.149531 0.1313 BFGS: 20 18:06:49 -720.162010 0.1239 BFGS: 21 18:06:50 -720.174051 0.1049 BFGS: 22 18:06:51 -720.185069 0.1047 BFGS: 23 18:06:52 -720.195173 0.1019 BFGS: 24 18:06:53 -720.204999 0.1006 BFGS: 25 18:06:53 -720.214905 0.1075 BFGS: 26 18:06:54 -720.224733 0.1106 BFGS: 27 18:06:55 -720.233850 0.0916 BFGS: 28 18:06:56 -720.241103 0.0754 BFGS: 29 18:06:57 -720.244129 0.0675 BFGS: 30 18:06:57 -720.246443 0.0498 BFGS: 31 18:06:58 -720.248475 0.0525 BFGS: 32 18:06:58 -720.249871 0.0432 BFGS: 33 18:06:59 -720.250597 0.0198 BFGS: 34 18:06:59 -720.250813 0.0148 BFGS: 35 18:06:59 -720.250906 0.0134 BFGS: 36 18:06:59 -720.251045 0.0127 BFGS: 37 18:06:59 -720.251313 0.0182 BFGS: 38 18:06:59 -720.251738 0.0208 BFGS: 39 18:07:00 -720.252239 0.0317 BFGS: 40 18:07:00 -720.252682 0.0349 BFGS: 41 18:07:00 -720.253057 0.0286 BFGS: 42 18:07:00 -720.253410 0.0150 BFGS: 43 18:07:00 -720.253687 0.0118 BFGS: 44 18:07:01 -720.253819 0.0101 BFGS: 45 18:07:01 -720.253870 0.0111 BFGS: 46 18:07:01 -720.253913 0.0118 BFGS: 47 18:07:01 -720.253980 0.0123 BFGS: 48 18:07:02 -720.254061 0.0121 BFGS: 49 18:07:02 -720.254129 0.0112 BFGS: 50 18:07:02 -720.254170 0.0103 BFGS: 51 18:07:02 -720.254203 0.0097 BFGS: 52 18:07:02 -720.254246 0.0094 BFGS: 53 18:07:02 -720.254306 0.0095 BFGS: 54 18:07:02 -720.254377 0.0101 BFGS: 55 18:07:02 -720.254440 0.0107 BFGS: 56 18:07:03 -720.254479 0.0108 BFGS: 57 18:07:03 -720.254496 0.0105 BFGS: 58 18:07:03 -720.254506 0.0101 BFGS: 59 18:07:03 -720.254517 0.0096 BFGS: 60 18:07:03 -720.254534 0.0091 BFGS: 61 18:07:04 -720.254558 0.0087 BFGS: 62 18:07:04 -720.254585 0.0087 BFGS: 63 18:07:04 -720.254615 0.0090 BFGS: 64 18:07:04 -720.254661 0.0115 BFGS: 65 18:07:05 -720.254751 0.0157 BFGS: 66 18:07:06 -720.254929 0.0189 BFGS: 67 18:07:07 -720.255204 0.0176 BFGS: 68 18:07:08 -720.255456 0.0095 BFGS: 69 18:07:08 -720.255560 0.0058 BFGS: 70 18:07:09 -720.255581 0.0038 BFGS: 71 18:07:10 -720.255586 0.0024 BFGS: 72 18:07:10 -720.255591 0.0011 BFGS: 73 18:07:11 -720.255593 0.0006 BFGS: 74 18:07:11 -720.255593 0.0005 BFGS: 75 18:07:11 -720.255593 0.0005 BFGS: 76 18:07:12 -720.255593 0.0005 BFGS: 77 18:07:12 -720.255593 0.0005 BFGS: 78 18:07:12 -720.255593 0.0005 BFGS: 79 18:07:13 -720.255593 0.0005 BFGS: 80 18:07:13 -720.255594 0.0008 BFGS: 81 18:07:13 -720.255595 0.0009 BFGS: 82 18:07:14 -720.255596 0.0007 BFGS: 83 18:07:14 -720.255596 0.0002 BFGS: 84 18:07:14 -720.255596 0.0000 BFGS: 85 18:07:15 -720.255596 0.0000 BFGS: 86 18:07:15 -720.255596 0.0000 BFGS: 87 18:07:16 -720.255596 0.0000 BFGS: 88 18:07:16 -720.255596 0.0000 BFGS: 89 18:07:17 -720.255596 0.0000 BFGS: 90 18:07:17 -720.255596 0.0000 Minimization converged after 90 steps. Maximum force component: 5.564528681584189e-09 eV/Angstrom Maximum stress component: 5.818016684198513e-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] [1.62832729e-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([[14.462696030199572, 1.587383262813922e-30, 1.8855009990532696e-16], [-7.1120754276569904e-31, 19.223743620746216, 9.204671071179491e-17], [3.9539037582792585e-31, -9.08212986320652e-18, 7.6317531466928585]]) forces = [[ 3.85023055e-10 4.22590057e-41 5.01954375e-27] [-3.85023055e-10 -4.22590057e-41 -5.01954375e-27] [ 3.85023055e-10 4.22590057e-41 5.01954375e-27] [-3.85023055e-10 -4.22590057e-41 -5.01954375e-27] [ 3.34731416e-41 -9.04769780e-10 -4.33219896e-27] [-3.34731416e-41 9.04769780e-10 4.33219896e-27] [ 3.34731416e-41 -9.04769780e-10 -4.33219896e-27] [-3.34731416e-41 9.04769780e-10 4.33219896e-27] [ 4.27839581e-30 -8.95567148e-49 7.52548962e-31] [-2.13919790e-30 -2.84341121e-30 5.64411721e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.10391435e-61 -5.68682242e-30 -2.72295193e-47] [-1.42613194e-30 5.68682242e-30 8.63704401e-48] [ 1.42613194e-30 3.79121495e-30 3.67454882e-47] [-7.13065968e-31 -1.89560747e-30 -1.83727441e-47] [ 2.85226387e-30 7.58242990e-30 7.34909764e-47] [ 2.22833115e-31 1.50964916e-09 2.18014261e-09] [ 1.68801562e-40 -1.50964916e-09 2.18014261e-09] [-4.45666231e-32 1.50964916e-09 -2.18014261e-09] [ 4.45666229e-32 -1.50964916e-09 -2.18014261e-09] [ 2.22833115e-31 1.50964916e-09 2.18014261e-09] [ 1.68801562e-40 -1.50964916e-09 2.18014261e-09] [-4.45666231e-32 1.50964916e-09 -2.18014261e-09] [ 4.45666229e-32 -1.50964916e-09 -2.18014261e-09] [ 3.42429033e-10 -5.82638065e-10 1.67447079e-27] [-3.42429033e-10 5.82638065e-10 -1.67447079e-27] [-3.42429033e-10 -5.82638065e-10 -7.25402058e-27] [ 3.42429033e-10 5.82638065e-10 7.25402058e-27] [ 3.42429033e-10 -5.82638065e-10 1.67447079e-27] [-3.42429033e-10 5.82638065e-10 -1.67447079e-27] [-3.42429033e-10 -5.82638065e-10 -7.25402058e-27] [ 3.42429033e-10 5.82638065e-10 7.25402058e-27] [-6.66063996e-10 -6.02546110e-10 -1.15685713e-26] [ 6.66063996e-10 6.02546110e-10 1.15686654e-26] [ 6.66063996e-10 -6.02546110e-10 5.79837500e-27] [-6.66063996e-10 6.02546110e-10 -5.79828093e-27] [-6.66063996e-10 -6.02546110e-10 -1.15685949e-26] [ 6.66063996e-10 6.02546110e-10 1.15685243e-26] [ 6.66063996e-10 -6.02546110e-10 5.79838676e-27] [-6.66063996e-10 6.02546110e-10 -5.79828093e-27] [ 3.12278610e-09 -1.32368839e-09 2.79864297e-10] [-3.12278610e-09 1.32368839e-09 2.79864297e-10] [-3.12278610e-09 -1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 -1.32368839e-09 2.79864297e-10] [-3.12278610e-09 1.32368839e-09 2.79864297e-10] [-3.12278610e-09 -1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 1.32368839e-09 -2.79864297e-10] [-3.12278610e-09 1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 -1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 1.32368839e-09 2.79864297e-10] [-3.12278610e-09 -1.32368839e-09 2.79864297e-10] [-3.12278610e-09 1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 -1.32368839e-09 -2.79864297e-10] [ 3.12278610e-09 1.32368839e-09 2.79864297e-10] [-3.12278610e-09 -1.32368839e-09 2.79864297e-10] [-2.25274178e-09 1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 -1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 -1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 -1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 -1.26579076e-09 -3.28977583e-09] [ 2.25274178e-09 -1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 -1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 -1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 1.26579076e-09 -3.28977583e-09] [-2.25274178e-09 -1.26579076e-09 3.28977583e-09] [ 2.25274178e-09 1.26579076e-09 3.28977583e-09] [ 1.51040648e-42 -4.08258705e-11 -1.95293407e-28] [-1.51040648e-42 4.08258705e-11 1.95481544e-28] [ 1.51040648e-42 -4.08258705e-11 -1.95481544e-28] [-1.51040648e-42 4.08258705e-11 1.95481544e-28] [-2.16656448e-40 4.34197440e-09 -1.08127676e-09] [ 1.04617597e-40 -4.34197440e-09 -1.08127676e-09] [-1.04617597e-40 4.34197440e-09 1.08127676e-09] [ 2.16656448e-40 -4.34197440e-09 1.08127676e-09] [-2.16656448e-40 4.34197440e-09 -1.08127676e-09] [ 1.04617597e-40 -4.34197440e-09 -1.08127676e-09] [-1.04617597e-40 4.34197440e-09 1.08127676e-09] [ 2.16656448e-40 -4.34197440e-09 1.08127676e-09] [ 5.56135142e-09 -5.56452868e-09 4.58593572e-26] [-5.56135142e-09 5.56452868e-09 -4.58586046e-26] [-5.56135142e-09 -5.56452868e-09 -9.91472674e-26] [ 5.56135142e-09 5.56452868e-09 9.91480199e-26] [ 5.56135142e-09 -5.56452868e-09 4.58593572e-26] [-5.56135142e-09 5.56452868e-09 -4.58593572e-26] [-5.56135142e-09 -5.56452868e-09 -9.91472674e-26] [ 5.56135142e-09 5.56452868e-09 9.91472674e-26] [-1.72838763e-09 8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 -8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 -8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 -8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 -8.15802094e-10 -2.83141310e-09] [ 1.72838763e-09 -8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 -8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 -8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 8.15802094e-10 -2.83141310e-09] [-1.72838763e-09 -8.15802094e-10 2.83141310e-09] [ 1.72838763e-09 8.15802094e-10 2.83141310e-09]] stress = [-1.66906786e-11 -2.25422627e-11 -5.81801668e-11 1.01340198e-26 -4.46690666e-34 8.55949448e-43] energy per atom = -6.669033296751149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0