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 18:51:28 -154.673102 3.2876 BFGS: 1 18:51:28 -155.854272 2.4001 BFGS: 2 18:51:28 -156.500370 1.3478 BFGS: 3 18:51:28 -156.892431 1.3105 BFGS: 4 18:51:28 -157.154150 1.2261 BFGS: 5 18:51:28 -157.353050 1.1454 BFGS: 6 18:51:28 -157.547065 1.0230 BFGS: 7 18:51:28 -157.742270 0.9280 BFGS: 8 18:51:28 -157.928626 0.8741 BFGS: 9 18:51:28 -158.098308 0.7553 BFGS: 10 18:51:28 -158.242900 0.5691 BFGS: 11 18:51:28 -158.354631 0.4999 BFGS: 12 18:51:28 -158.428559 0.5498 BFGS: 13 18:51:28 -158.477757 0.4580 BFGS: 14 18:51:28 -158.550808 0.3424 BFGS: 15 18:51:28 -158.585765 0.2498 BFGS: 16 18:51:28 -158.602499 0.1852 BFGS: 17 18:51:28 -158.611603 0.1767 BFGS: 18 18:51:28 -158.625033 0.1603 BFGS: 19 18:51:28 -158.637613 0.1848 BFGS: 20 18:51:28 -158.646878 0.1712 BFGS: 21 18:51:28 -158.653374 0.1582 BFGS: 22 18:51:28 -158.659281 0.1282 BFGS: 23 18:51:28 -158.663926 0.1248 BFGS: 24 18:51:28 -158.666768 0.1175 BFGS: 25 18:51:28 -158.668335 0.1062 BFGS: 26 18:51:28 -158.669966 0.0979 BFGS: 27 18:51:28 -158.672545 0.1046 BFGS: 28 18:51:28 -158.676035 0.1136 BFGS: 29 18:51:28 -158.679560 0.1018 BFGS: 30 18:51:28 -158.682417 0.1042 BFGS: 31 18:51:28 -158.684944 0.1105 BFGS: 32 18:51:28 -158.687631 0.1118 BFGS: 33 18:51:28 -158.690866 0.1049 BFGS: 34 18:51:28 -158.695218 0.1439 BFGS: 35 18:51:28 -158.700106 0.1527 BFGS: 36 18:51:28 -158.705334 0.1434 BFGS: 37 18:51:28 -158.710749 0.1476 BFGS: 38 18:51:28 -158.716110 0.1454 BFGS: 39 18:51:28 -158.721151 0.1329 BFGS: 40 18:51:28 -158.725605 0.1120 BFGS: 41 18:51:28 -158.729221 0.0840 BFGS: 42 18:51:28 -158.731787 0.0540 BFGS: 43 18:51:28 -158.733172 0.0402 BFGS: 44 18:51:28 -158.733668 0.0429 BFGS: 45 18:51:28 -158.734895 0.0465 BFGS: 46 18:51:28 -158.735376 0.0449 BFGS: 47 18:51:28 -158.735635 0.0423 BFGS: 48 18:51:28 -158.735760 0.0411 BFGS: 49 18:51:28 -158.735900 0.0404 BFGS: 50 18:51:28 -158.736091 0.0397 BFGS: 51 18:51:28 -158.736406 0.0380 BFGS: 52 18:51:28 -158.736841 0.0454 BFGS: 53 18:51:28 -158.737324 0.0475 BFGS: 54 18:51:28 -158.737799 0.0367 BFGS: 55 18:51:28 -158.738373 0.0488 BFGS: 56 18:51:28 -158.739264 0.0674 BFGS: 57 18:51:28 -158.740538 0.0686 BFGS: 58 18:51:28 -158.741644 0.0412 BFGS: 59 18:51:28 -158.742064 0.0171 BFGS: 60 18:51:28 -158.742128 0.0154 BFGS: 61 18:51:28 -158.742144 0.0149 BFGS: 62 18:51:28 -158.742175 0.0147 BFGS: 63 18:51:28 -158.742239 0.0133 BFGS: 64 18:51:28 -158.742352 0.0125 BFGS: 65 18:51:28 -158.742474 0.0119 BFGS: 66 18:51:28 -158.742537 0.0066 BFGS: 67 18:51:28 -158.742550 0.0067 BFGS: 68 18:51:28 -158.742553 0.0065 BFGS: 69 18:51:28 -158.742556 0.0062 BFGS: 70 18:51:28 -158.742566 0.0056 BFGS: 71 18:51:28 -158.742587 0.0062 BFGS: 72 18:51:28 -158.742632 0.0098 BFGS: 73 18:51:28 -158.742700 0.0116 BFGS: 74 18:51:28 -158.742760 0.0083 BFGS: 75 18:51:28 -158.742782 0.0029 BFGS: 76 18:51:28 -158.742784 0.0004 BFGS: 77 18:51:28 -158.742785 0.0001 BFGS: 78 18:51:28 -158.742785 0.0000 BFGS: 79 18:51:28 -158.742785 0.0000 BFGS: 80 18:51:28 -158.742785 0.0000 BFGS: 81 18:51:28 -158.742785 0.0000 BFGS: 82 18:51:28 -158.742785 0.0000 BFGS: 83 18:51:28 -158.742785 0.0000 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 18:51:30 -152.672868 8.0989 BFGS: 1 18:51:30 -154.543178 4.1505 BFGS: 2 18:51:30 -155.657852 3.4514 BFGS: 3 18:51:30 -156.289808 2.5508 BFGS: 4 18:51:30 -156.675359 1.6450 BFGS: 5 18:51:30 -156.900199 0.8822 BFGS: 6 18:51:30 -157.040255 0.8602 BFGS: 7 18:51:30 -157.140670 0.7547 BFGS: 8 18:51:30 -157.237897 0.6486 BFGS: 9 18:51:30 -157.303832 0.5241 BFGS: 10 18:51:30 -157.339702 0.4598 BFGS: 11 18:51:30 -157.389183 0.5007 BFGS: 12 18:51:30 -157.439171 0.5793 BFGS: 13 18:51:30 -157.489748 0.5866 BFGS: 14 18:51:30 -157.539596 0.5525 BFGS: 15 18:51:30 -157.586424 0.4927 BFGS: 16 18:51:30 -157.627811 0.4335 BFGS: 17 18:51:30 -157.661628 0.3453 BFGS: 18 18:51:30 -157.686159 0.2375 BFGS: 19 18:51:30 -157.700997 0.1198 BFGS: 20 18:51:30 -157.706858 0.1089 BFGS: 21 18:51:30 -157.709210 0.1153 BFGS: 22 18:51:30 -157.716848 0.1015 BFGS: 23 18:51:30 -157.721013 0.0768 BFGS: 24 18:51:30 -157.723680 0.0816 BFGS: 25 18:51:30 -157.725528 0.0738 BFGS: 26 18:51:30 -157.728246 0.0893 BFGS: 27 18:51:30 -157.730991 0.0862 BFGS: 28 18:51:30 -157.732764 0.0558 BFGS: 29 18:51:30 -157.733413 0.0353 BFGS: 30 18:51:30 -157.733704 0.0363 BFGS: 31 18:51:30 -157.733990 0.0396 BFGS: 32 18:51:30 -157.734289 0.0415 BFGS: 33 18:51:30 -157.734576 0.0402 BFGS: 34 18:51:30 -157.734885 0.0355 BFGS: 35 18:51:30 -157.735287 0.0414 BFGS: 36 18:51:30 -157.735831 0.0501 BFGS: 37 18:51:30 -157.736529 0.0557 BFGS: 38 18:51:30 -157.737384 0.0674 BFGS: 39 18:51:30 -157.738414 0.0636 BFGS: 40 18:51:30 -157.739516 0.0498 BFGS: 41 18:51:30 -157.740367 0.0438 BFGS: 42 18:51:30 -157.740776 0.0248 BFGS: 43 18:51:30 -157.740929 0.0150 BFGS: 44 18:51:30 -157.741011 0.0139 BFGS: 45 18:51:30 -157.741073 0.0117 BFGS: 46 18:51:30 -157.741109 0.0130 BFGS: 47 18:51:30 -157.741126 0.0144 BFGS: 48 18:51:30 -157.741140 0.0157 BFGS: 49 18:51:30 -157.741168 0.0173 BFGS: 50 18:51:30 -157.741225 0.0192 BFGS: 51 18:51:30 -157.741323 0.0220 BFGS: 52 18:51:30 -157.741450 0.0196 BFGS: 53 18:51:30 -157.741565 0.0189 BFGS: 54 18:51:30 -157.741662 0.0194 BFGS: 55 18:51:30 -157.741784 0.0207 BFGS: 56 18:51:30 -157.742000 0.0326 BFGS: 57 18:51:30 -157.742369 0.0388 BFGS: 58 18:51:30 -157.742872 0.0314 BFGS: 59 18:51:30 -157.743367 0.0347 BFGS: 60 18:51:30 -157.743733 0.0291 BFGS: 61 18:51:30 -157.743956 0.0182 BFGS: 62 18:51:30 -157.744065 0.0129 BFGS: 63 18:51:30 -157.744097 0.0058 BFGS: 64 18:51:30 -157.744101 0.0053 BFGS: 65 18:51:30 -157.744102 0.0054 BFGS: 66 18:51:30 -157.744104 0.0055 BFGS: 67 18:51:30 -157.744109 0.0057 BFGS: 68 18:51:30 -157.744120 0.0059 BFGS: 69 18:51:30 -157.744148 0.0099 BFGS: 70 18:51:30 -157.744212 0.0158 BFGS: 71 18:51:30 -157.744336 0.0212 BFGS: 72 18:51:30 -157.744500 0.0200 BFGS: 73 18:51:30 -157.744610 0.0108 BFGS: 74 18:51:30 -157.744638 0.0026 BFGS: 75 18:51:30 -157.744640 0.0006 BFGS: 76 18:51:30 -157.744640 0.0002 BFGS: 77 18:51:30 -157.744640 0.0001 BFGS: 78 18:51:30 -157.744640 0.0000 BFGS: 79 18:51:30 -157.744640 0.0000 BFGS: 80 18:51:30 -157.744640 0.0000 BFGS: 81 18:51:30 -157.744640 0.0000 BFGS: 82 18:51:30 -157.744640 0.0000 BFGS: 83 18:51:30 -157.744640 0.0000 BFGS: 84 18:51:30 -157.744640 0.0000 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