element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 09:34:48 -154.673102 3.287609 BFGS: 1 09:34:48 -155.854272 2.400052 BFGS: 2 09:34:48 -156.500370 1.347821 BFGS: 3 09:34:48 -156.892431 1.310526 BFGS: 4 09:34:48 -157.154150 1.226112 BFGS: 5 09:34:48 -157.353050 1.145394 BFGS: 6 09:34:48 -157.547065 1.022983 BFGS: 7 09:34:48 -157.742270 0.927977 BFGS: 8 09:34:48 -157.928626 0.874086 BFGS: 9 09:34:48 -158.098308 0.755253 BFGS: 10 09:34:48 -158.242900 0.569051 BFGS: 11 09:34:48 -158.354631 0.499859 BFGS: 12 09:34:48 -158.428559 0.549837 BFGS: 13 09:34:48 -158.477757 0.458000 BFGS: 14 09:34:48 -158.550808 0.342444 BFGS: 15 09:34:48 -158.585765 0.249751 BFGS: 16 09:34:48 -158.602499 0.185173 BFGS: 17 09:34:48 -158.611603 0.176681 BFGS: 18 09:34:48 -158.625033 0.160261 BFGS: 19 09:34:49 -158.637613 0.184805 BFGS: 20 09:34:49 -158.646878 0.171234 BFGS: 21 09:34:49 -158.653374 0.158189 BFGS: 22 09:34:49 -158.659281 0.128215 BFGS: 23 09:34:49 -158.663926 0.124825 BFGS: 24 09:34:49 -158.666768 0.117514 BFGS: 25 09:34:49 -158.668335 0.106241 BFGS: 26 09:34:49 -158.669966 0.097852 BFGS: 27 09:34:49 -158.672545 0.104559 BFGS: 28 09:34:49 -158.676035 0.113640 BFGS: 29 09:34:49 -158.679560 0.101761 BFGS: 30 09:34:49 -158.682417 0.104162 BFGS: 31 09:34:49 -158.684944 0.110508 BFGS: 32 09:34:49 -158.687631 0.111768 BFGS: 33 09:34:49 -158.690866 0.104873 BFGS: 34 09:34:49 -158.695218 0.143892 BFGS: 35 09:34:49 -158.700106 0.152657 BFGS: 36 09:34:49 -158.705334 0.143359 BFGS: 37 09:34:49 -158.710749 0.147647 BFGS: 38 09:34:49 -158.716110 0.145380 BFGS: 39 09:34:49 -158.721151 0.132942 BFGS: 40 09:34:49 -158.725605 0.112029 BFGS: 41 09:34:49 -158.729221 0.083987 BFGS: 42 09:34:49 -158.731787 0.054007 BFGS: 43 09:34:49 -158.733172 0.040225 BFGS: 44 09:34:49 -158.733668 0.042902 BFGS: 45 09:34:49 -158.734895 0.046490 BFGS: 46 09:34:49 -158.735376 0.044875 BFGS: 47 09:34:49 -158.735635 0.042328 BFGS: 48 09:34:49 -158.735760 0.041139 BFGS: 49 09:34:49 -158.735900 0.040438 BFGS: 50 09:34:49 -158.736091 0.039730 BFGS: 51 09:34:49 -158.736406 0.038001 BFGS: 52 09:34:49 -158.736841 0.045410 BFGS: 53 09:34:49 -158.737324 0.047550 BFGS: 54 09:34:49 -158.737799 0.036700 BFGS: 55 09:34:49 -158.738373 0.048798 BFGS: 56 09:34:49 -158.739264 0.067436 BFGS: 57 09:34:49 -158.740538 0.068552 BFGS: 58 09:34:49 -158.741644 0.041185 BFGS: 59 09:34:49 -158.742064 0.017114 BFGS: 60 09:34:49 -158.742128 0.015380 BFGS: 61 09:34:49 -158.742144 0.014936 BFGS: 62 09:34:50 -158.742175 0.014703 BFGS: 63 09:34:50 -158.742239 0.013274 BFGS: 64 09:34:50 -158.742352 0.012528 BFGS: 65 09:34:50 -158.742474 0.011924 BFGS: 66 09:34:50 -158.742537 0.006646 BFGS: 67 09:34:50 -158.742550 0.006734 BFGS: 68 09:34:50 -158.742553 0.006480 BFGS: 69 09:34:50 -158.742556 0.006154 BFGS: 70 09:34:50 -158.742566 0.005616 BFGS: 71 09:34:50 -158.742587 0.006176 BFGS: 72 09:34:50 -158.742632 0.009824 BFGS: 73 09:34:50 -158.742700 0.011628 BFGS: 74 09:34:50 -158.742760 0.008327 BFGS: 75 09:34:50 -158.742782 0.002909 BFGS: 76 09:34:50 -158.742784 0.000431 BFGS: 77 09:34:50 -158.742785 0.000075 BFGS: 78 09:34:50 -158.742785 0.000030 BFGS: 79 09:34:51 -158.742785 0.000011 BFGS: 80 09:34:51 -158.742785 0.000004 BFGS: 81 09:34:51 -158.742785 0.000000 BFGS: 82 09:34:51 -158.742785 0.000000 BFGS: 83 09:34:51 -158.742785 0.000000 Minimization converged after 83 steps. Maximum force component: 5.421734547428336e-09 eV/Angstrom Maximum stress component: 4.412661959755781e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.53796215e-35 5.92521814e-02 0.00000000e+00] [5.00000000e-01 5.59252181e-01 3.08525771e-18] [9.20858008e-17 5.57097251e-01 5.00000000e-01] [5.00000000e-01 5.70972512e-02 5.00000000e-01] [3.82699606e-01 3.04513359e-01 2.74328954e-01] [6.17300394e-01 3.04513359e-01 7.25671046e-01] [8.82699606e-01 8.04513359e-01 2.74328954e-01] [1.17300394e-01 8.04513359e-01 7.25671046e-01] [3.46369028e-01 6.34623216e-01 3.81738513e-01] [6.53630972e-01 6.34623216e-01 6.18261487e-01] [8.46369028e-01 1.34623216e-01 3.81738513e-01] [1.53630972e-01 1.34623216e-01 6.18261487e-01] [8.05145153e-01 7.79455031e-03 7.11706405e-01] [1.94854847e-01 7.79455031e-03 2.88293595e-01] [3.05145153e-01 5.07794550e-01 7.11706405e-01] [6.94854847e-01 5.07794550e-01 2.88293595e-01] [9.85929047e-01 9.99821599e-01 2.30878613e-01] [1.40709532e-02 9.99821599e-01 7.69121387e-01] [4.85929047e-01 4.99821599e-01 2.30878613e-01] [5.14070953e-01 4.99821599e-01 7.69121387e-01] [6.81913031e-01 1.29107557e-01 5.85035720e-01] [3.18086969e-01 1.29107557e-01 4.14964280e-01] [1.81913031e-01 6.29107557e-01 5.85035720e-01] [8.18086969e-01 6.29107557e-01 4.14964280e-01]] cellpar = Cell([[7.232779186063198, 1.0656465796323838e-19, -0.06562414654558973], [1.7510708113968794e-19, 7.500293478101991, -1.1254456596122011e-17], [1.4660551424892367, -9.457098111486457e-18, 6.73384344215971]]) forces = [[-3.12066158e-29 -1.33666083e-09 2.00570703e-27] [-3.12066158e-29 -1.33666083e-09 2.00570703e-27] [-1.26579595e-28 -5.42173455e-09 8.13550514e-27] [-1.26579595e-28 -5.42173455e-09 8.13550514e-27] [-6.58817695e-10 7.32121324e-10 -1.11445843e-09] [ 6.58817695e-10 7.32121324e-10 1.11445843e-09] [-6.58817695e-10 7.32121324e-10 -1.11445843e-09] [ 6.58817695e-10 7.32121324e-10 1.11445843e-09] [-2.94554567e-10 -5.67923632e-10 3.30525599e-10] [ 2.94554567e-10 -5.67923632e-10 -3.30525599e-10] [-2.94554567e-10 -5.67923632e-10 3.30525599e-10] [ 2.94554567e-10 -5.67923632e-10 -3.30525599e-10] [-2.07196380e-09 1.73341510e-09 -2.46312821e-09] [ 2.07196380e-09 1.73341510e-09 2.46312821e-09] [-2.07196380e-09 1.73341510e-09 -2.46312821e-09] [ 2.07196380e-09 1.73341510e-09 2.46312821e-09] [ 3.30247761e-10 -6.32052639e-11 1.55215207e-09] [-3.30247761e-10 -6.32052639e-11 -1.55215207e-09] [ 3.30247761e-10 -6.32052639e-11 1.55215207e-09] [-3.30247761e-10 -6.32052639e-11 -1.55215207e-09] [-1.13332881e-09 1.54479255e-09 -6.38669883e-10] [ 1.13332881e-09 1.54479255e-09 6.38669883e-10] [-1.13332881e-09 1.54479255e-09 -6.38669883e-10] [ 1.13332881e-09 1.54479255e-09 6.38669883e-10]] stress = [ 4.41266196e-11 2.09703280e-11 4.09046379e-11 -5.60218438e-32 -3.40658645e-12 -5.08170160e-31] energy per atom = -6.61428268791034 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 09:34:55 -152.672868 8.098895 BFGS: 1 09:34:55 -154.543178 4.150457 BFGS: 2 09:34:55 -155.657852 3.451395 BFGS: 3 09:34:55 -156.289808 2.550832 BFGS: 4 09:34:55 -156.675359 1.645025 BFGS: 5 09:34:55 -156.900199 0.882154 BFGS: 6 09:34:55 -157.040255 0.860202 BFGS: 7 09:34:55 -157.140670 0.754719 BFGS: 8 09:34:55 -157.237897 0.648646 BFGS: 9 09:34:55 -157.303832 0.524114 BFGS: 10 09:34:55 -157.339702 0.459760 BFGS: 11 09:34:55 -157.389183 0.500695 BFGS: 12 09:34:55 -157.439171 0.579255 BFGS: 13 09:34:55 -157.489748 0.586552 BFGS: 14 09:34:55 -157.539596 0.552452 BFGS: 15 09:34:55 -157.586424 0.492715 BFGS: 16 09:34:55 -157.627811 0.433457 BFGS: 17 09:34:55 -157.661628 0.345295 BFGS: 18 09:34:55 -157.686159 0.237549 BFGS: 19 09:34:55 -157.700997 0.119821 BFGS: 20 09:34:55 -157.706858 0.108882 BFGS: 21 09:34:55 -157.709210 0.115304 BFGS: 22 09:34:55 -157.716848 0.101471 BFGS: 23 09:34:55 -157.721013 0.076825 BFGS: 24 09:34:55 -157.723680 0.081561 BFGS: 25 09:34:55 -157.725528 0.073780 BFGS: 26 09:34:56 -157.728246 0.089322 BFGS: 27 09:34:56 -157.730991 0.086166 BFGS: 28 09:34:56 -157.732764 0.055804 BFGS: 29 09:34:56 -157.733413 0.035254 BFGS: 30 09:34:56 -157.733704 0.036276 BFGS: 31 09:34:56 -157.733990 0.039604 BFGS: 32 09:34:56 -157.734289 0.041507 BFGS: 33 09:34:56 -157.734576 0.040206 BFGS: 34 09:34:56 -157.734885 0.035479 BFGS: 35 09:34:56 -157.735287 0.041423 BFGS: 36 09:34:56 -157.735831 0.050103 BFGS: 37 09:34:57 -157.736529 0.055748 BFGS: 38 09:34:57 -157.737384 0.067375 BFGS: 39 09:34:57 -157.738414 0.063552 BFGS: 40 09:34:57 -157.739516 0.049848 BFGS: 41 09:34:57 -157.740367 0.043831 BFGS: 42 09:34:57 -157.740776 0.024800 BFGS: 43 09:34:57 -157.740929 0.014958 BFGS: 44 09:34:57 -157.741011 0.013898 BFGS: 45 09:34:57 -157.741073 0.011735 BFGS: 46 09:34:57 -157.741109 0.012957 BFGS: 47 09:34:57 -157.741126 0.014387 BFGS: 48 09:34:57 -157.741140 0.015666 BFGS: 49 09:34:57 -157.741168 0.017312 BFGS: 50 09:34:58 -157.741225 0.019224 BFGS: 51 09:34:58 -157.741323 0.021973 BFGS: 52 09:34:58 -157.741450 0.019596 BFGS: 53 09:34:58 -157.741565 0.018935 BFGS: 54 09:34:58 -157.741662 0.019406 BFGS: 55 09:34:58 -157.741784 0.020661 BFGS: 56 09:34:58 -157.742000 0.032561 BFGS: 57 09:34:58 -157.742369 0.038848 BFGS: 58 09:34:58 -157.742872 0.031369 BFGS: 59 09:34:58 -157.743367 0.034706 BFGS: 60 09:34:58 -157.743733 0.029122 BFGS: 61 09:34:58 -157.743956 0.018194 BFGS: 62 09:34:58 -157.744065 0.012858 BFGS: 63 09:34:58 -157.744097 0.005760 BFGS: 64 09:34:58 -157.744101 0.005285 BFGS: 65 09:34:58 -157.744102 0.005352 BFGS: 66 09:34:58 -157.744104 0.005471 BFGS: 67 09:34:58 -157.744109 0.005663 BFGS: 68 09:34:58 -157.744120 0.005908 BFGS: 69 09:34:58 -157.744148 0.009945 BFGS: 70 09:34:58 -157.744212 0.015830 BFGS: 71 09:34:58 -157.744336 0.021157 BFGS: 72 09:34:58 -157.744500 0.019969 BFGS: 73 09:34:58 -157.744610 0.010769 BFGS: 74 09:34:58 -157.744638 0.002587 BFGS: 75 09:34:58 -157.744640 0.000634 BFGS: 76 09:34:58 -157.744640 0.000239 BFGS: 77 09:34:58 -157.744640 0.000084 BFGS: 78 09:34:58 -157.744640 0.000012 BFGS: 79 09:34:58 -157.744640 0.000002 BFGS: 80 09:34:58 -157.744640 0.000000 BFGS: 81 09:34:58 -157.744640 0.000000 BFGS: 82 09:34:58 -157.744640 0.000000 BFGS: 83 09:34:59 -157.744640 0.000000 BFGS: 84 09:34:59 -157.744640 0.000000 Minimization converged after 84 steps. Maximum force component: 3.805968068482102e-09 eV/Angstrom Maximum stress component: 4.5694614275928415e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.36493540e-02 2.67151829e-35] [5.00000000e-01 5.53649354e-01 6.87511357e-19] [1.00000000e+00 7.50449500e-01 5.00000000e-01] [5.00000000e-01 2.50449500e-01 5.00000000e-01] [2.16538617e-01 8.20877663e-02 5.68620841e-01] [7.83461383e-01 8.20877663e-02 4.31379159e-01] [7.16538617e-01 5.82087766e-01 5.68620841e-01] [2.83461383e-01 5.82087766e-01 4.31379159e-01] [5.80109612e-01 6.55676288e-02 2.17427722e-01] [4.19890388e-01 6.55676288e-02 7.82572278e-01] [8.01096122e-02 5.65567629e-01 2.17427722e-01] [9.19890388e-01 5.65567629e-01 7.82572278e-01] [6.96521388e-01 3.11426235e-01 7.50649300e-01] [3.03478612e-01 3.11426235e-01 2.49350700e-01] [1.96521388e-01 8.11426235e-01 7.50649300e-01] [8.03478612e-01 8.11426235e-01 2.49350700e-01] [7.97311741e-01 9.99119504e-01 2.13727299e-01] [2.02688259e-01 9.99119504e-01 7.86272701e-01] [2.97311741e-01 4.99119504e-01 2.13727299e-01] [7.02688259e-01 4.99119504e-01 7.86272701e-01] [6.16297641e-01 1.79874436e-01 6.37456674e-01] [3.83702359e-01 1.79874436e-01 3.62543326e-01] [1.16297641e-01 6.79874436e-01 6.37456674e-01] [8.83702359e-01 6.79874436e-01 3.62543326e-01]] cellpar = Cell([[7.183817101867634, 5.174303298162961e-18, 0.015544722558328825], [5.991355665521635e-18, 8.598277467915416, 2.702315462275152e-18], [3.078345365127399, 4.12183995868528e-18, 6.314642246395244]]) forces = [[ 2.33259576e-27 3.34754047e-09 1.05208402e-27] [ 2.33259576e-27 3.34754047e-09 1.05208402e-27] [ 2.65203216e-27 3.80596807e-09 1.19616125e-27] [ 2.65203216e-27 3.80596807e-09 1.19616125e-27] [-1.18259725e-09 2.76410370e-10 -9.21160410e-10] [ 1.18259725e-09 2.76410370e-10 9.21160410e-10] [-1.18259725e-09 2.76410370e-10 -9.21160410e-10] [ 1.18259725e-09 2.76410370e-10 9.21160410e-10] [ 6.40225928e-11 -4.51267856e-10 -1.99289082e-09] [-6.40225928e-11 -4.51267856e-10 1.99289082e-09] [ 6.40225928e-11 -4.51267856e-10 -1.99289082e-09] [-6.40225928e-11 -4.51267856e-10 1.99289082e-09] [-5.19417611e-10 -1.38289175e-09 -1.63997337e-10] [ 5.19417611e-10 -1.38289175e-09 1.63997337e-10] [-5.19417611e-10 -1.38289175e-09 -1.63997337e-10] [ 5.19417611e-10 -1.38289175e-09 1.63997337e-10] [ 6.40496337e-11 -1.53901686e-09 -1.36964221e-09] [-6.40496337e-11 -1.53901686e-09 1.36964221e-09] [ 6.40496337e-11 -1.53901686e-09 -1.36964221e-09] [-6.40496337e-11 -1.53901686e-09 1.36964221e-09] [-1.10571493e-10 -4.79989543e-10 -7.39776729e-10] [ 1.10571493e-10 -4.79989543e-10 7.39776729e-10] [-1.10571493e-10 -4.79989543e-10 -7.39776729e-10] [ 1.10571493e-10 -4.79989543e-10 7.39776729e-10]] stress = [ 2.01152906e-11 -4.56946143e-11 -3.46685871e-11 2.11089256e-29 -9.17630798e-12 -5.48927146e-29] energy per atom = -6.572693320646617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1