element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:36 -477.258140 1.980115 BFGS: 1 09:43:36 -477.898452 1.247802 BFGS: 2 09:43:36 -478.276723 0.892232 BFGS: 3 09:43:36 -478.355552 0.360734 BFGS: 4 09:43:36 -478.413197 0.300275 BFGS: 5 09:43:37 -478.475690 0.206997 BFGS: 6 09:43:37 -478.497477 0.183923 BFGS: 7 09:43:37 -478.544522 0.173300 BFGS: 8 09:43:37 -478.554468 0.130205 BFGS: 9 09:43:37 -478.563571 0.124781 BFGS: 10 09:43:37 -478.570869 0.127311 BFGS: 11 09:43:37 -478.574887 0.130602 BFGS: 12 09:43:37 -478.577172 0.131173 BFGS: 13 09:43:38 -478.579837 0.128333 BFGS: 14 09:43:38 -478.583246 0.120280 BFGS: 15 09:43:39 -478.586850 0.107451 BFGS: 16 09:43:39 -478.589916 0.094396 BFGS: 17 09:43:40 -478.592605 0.084088 BFGS: 18 09:43:40 -478.595156 0.077225 BFGS: 19 09:43:40 -478.597368 0.074015 BFGS: 20 09:43:41 -478.599284 0.072408 BFGS: 21 09:43:42 -478.601510 0.069369 BFGS: 22 09:43:42 -478.604726 0.065009 BFGS: 23 09:43:43 -478.608699 0.058653 BFGS: 24 09:43:44 -478.611970 0.047728 BFGS: 25 09:43:44 -478.613735 0.040891 BFGS: 26 09:43:44 -478.614689 0.027897 BFGS: 27 09:43:45 -478.615466 0.029142 BFGS: 28 09:43:45 -478.616147 0.031842 BFGS: 29 09:43:45 -478.616683 0.035499 BFGS: 30 09:43:45 -478.617157 0.039211 BFGS: 31 09:43:46 -478.617666 0.042477 BFGS: 32 09:43:46 -478.618193 0.044252 BFGS: 33 09:43:46 -478.618659 0.043849 BFGS: 34 09:43:46 -478.619044 0.041973 BFGS: 35 09:43:46 -478.619371 0.039805 BFGS: 36 09:43:47 -478.619635 0.038356 BFGS: 37 09:43:47 -478.619834 0.038004 BFGS: 38 09:43:47 -478.620013 0.038260 BFGS: 39 09:43:47 -478.620234 0.038548 BFGS: 40 09:43:48 -478.620519 0.038237 BFGS: 41 09:43:48 -478.620834 0.036795 BFGS: 42 09:43:48 -478.621123 0.034475 BFGS: 43 09:43:48 -478.621379 0.032044 BFGS: 44 09:43:49 -478.621644 0.029894 BFGS: 45 09:43:50 -478.621961 0.028125 BFGS: 46 09:43:50 -478.622367 0.026688 BFGS: 47 09:43:51 -478.622903 0.025207 BFGS: 48 09:43:52 -478.623571 0.027639 BFGS: 49 09:43:52 -478.624240 0.022134 BFGS: 50 09:43:52 -478.624717 0.019139 BFGS: 51 09:43:53 -478.624992 0.012969 BFGS: 52 09:43:53 -478.625188 0.014943 BFGS: 53 09:43:54 -478.625393 0.015131 BFGS: 54 09:43:54 -478.625621 0.017545 BFGS: 55 09:43:55 -478.625849 0.015769 BFGS: 56 09:43:55 -478.626054 0.012160 BFGS: 57 09:43:55 -478.626239 0.014508 BFGS: 58 09:43:56 -478.626408 0.012897 BFGS: 59 09:43:57 -478.626544 0.011637 BFGS: 60 09:43:57 -478.626628 0.007821 BFGS: 61 09:43:57 -478.626666 0.007486 BFGS: 62 09:43:58 -478.626681 0.007344 BFGS: 63 09:43:59 -478.626688 0.007363 BFGS: 64 09:43:59 -478.626692 0.007434 BFGS: 65 09:44:00 -478.626696 0.007497 BFGS: 66 09:44:01 -478.626701 0.007524 BFGS: 67 09:44:01 -478.626713 0.007461 BFGS: 68 09:44:02 -478.626736 0.007307 BFGS: 69 09:44:02 -478.626783 0.010598 BFGS: 70 09:44:03 -478.626865 0.013248 BFGS: 71 09:44:03 -478.626973 0.012840 BFGS: 72 09:44:04 -478.627061 0.008310 BFGS: 73 09:44:04 -478.627100 0.005447 BFGS: 74 09:44:05 -478.627109 0.002568 BFGS: 75 09:44:05 -478.627111 0.000931 BFGS: 76 09:44:05 -478.627112 0.000281 BFGS: 77 09:44:05 -478.627112 0.000063 BFGS: 78 09:44:05 -478.627112 0.000037 BFGS: 79 09:44:06 -478.627112 0.000015 BFGS: 80 09:44:06 -478.627112 0.000005 BFGS: 81 09:44:06 -478.627112 0.000001 BFGS: 82 09:44:06 -478.627112 0.000000 BFGS: 83 09:44:06 -478.627112 0.000000 BFGS: 84 09:44:06 -478.627112 0.000000 BFGS: 85 09:44:06 -478.627112 0.000000 BFGS: 86 09:44:06 -478.627112 0.000000 BFGS: 87 09:44:07 -478.627112 0.000000 Minimization converged after 87 steps. Maximum force component: 5.64565151851145e-09 eV/Angstrom Maximum stress component: 3.956429024401883e-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'] basis = [[0.00000000e+00 1.41401604e-01 2.50000000e-01] [1.03453551e-36 8.58598396e-01 7.50000000e-01] [5.00000000e-01 6.41401604e-01 2.50000000e-01] [5.00000000e-01 3.58598396e-01 7.50000000e-01] [3.95491042e-01 1.38122874e-16 1.86312416e-36] [6.04508958e-01 1.38122874e-16 5.00000000e-01] [8.95491042e-01 5.00000000e-01 1.72971057e-36] [1.04508958e-01 5.00000000e-01 5.00000000e-01] [6.04508958e-01 1.38122874e-16 2.56845220e-36] [3.95491042e-01 1.38122874e-16 5.00000000e-01] [1.04508958e-01 5.00000000e-01 0.00000000e+00] [8.95491042e-01 5.00000000e-01 5.00000000e-01] [1.22829977e-36 7.56767138e-01 5.58484091e-01] [0.00000000e+00 2.43232862e-01 5.84840908e-02] [5.81180884e-37 7.56767138e-01 9.41515909e-01] [0.00000000e+00 2.43232862e-01 4.41515909e-01] [5.00000000e-01 2.56767138e-01 5.58484091e-01] [5.00000000e-01 7.43232862e-01 5.84840908e-02] [5.00000000e-01 2.56767138e-01 9.41515909e-01] [5.00000000e-01 7.43232862e-01 4.41515909e-01] [2.44821948e-37 5.87163058e-01 6.33172991e-01] [0.00000000e+00 4.12836942e-01 1.33172991e-01] [4.00939470e-37 5.87163058e-01 8.66827009e-01] [0.00000000e+00 4.12836942e-01 3.66827009e-01] [5.00000000e-01 8.71630585e-02 6.33172991e-01] [5.00000000e-01 9.12836942e-01 1.33172991e-01] [5.00000000e-01 8.71630585e-02 8.66827009e-01] [5.00000000e-01 9.12836942e-01 3.66827009e-01] [1.17511990e-01 4.28614296e-02 2.50000000e-01] [8.82488010e-01 9.57138570e-01 7.50000000e-01] [8.82488010e-01 4.28614296e-02 2.50000000e-01] [1.17511990e-01 9.57138570e-01 7.50000000e-01] [6.17511990e-01 5.42861430e-01 2.50000000e-01] [3.82488010e-01 4.57138570e-01 7.50000000e-01] [3.82488010e-01 5.42861430e-01 2.50000000e-01] [6.17511990e-01 4.57138570e-01 7.50000000e-01] [4.28788464e-01 3.69941380e-01 2.50000000e-01] [5.71211536e-01 6.30058620e-01 7.50000000e-01] [5.71211536e-01 3.69941380e-01 2.50000000e-01] [4.28788464e-01 6.30058620e-01 7.50000000e-01] [9.28788464e-01 8.69941380e-01 2.50000000e-01] [7.12115362e-02 1.30058620e-01 7.50000000e-01] [7.12115362e-02 8.69941380e-01 2.50000000e-01] [9.28788464e-01 1.30058620e-01 7.50000000e-01] [6.20230990e-01 2.85660039e-01 4.40163745e-01] [3.79769010e-01 7.14339961e-01 9.40163745e-01] [3.79769010e-01 2.85660039e-01 5.98362546e-02] [6.20230990e-01 7.14339961e-01 5.59836255e-01] [1.20230990e-01 7.85660039e-01 4.40163745e-01] [8.79769010e-01 2.14339961e-01 9.40163745e-01] [8.79769010e-01 7.85660039e-01 5.98362546e-02] [1.20230990e-01 2.14339961e-01 5.59836255e-01] [3.79769010e-01 7.14339961e-01 5.59836255e-01] [6.20230990e-01 2.85660039e-01 5.98362546e-02] [6.20230990e-01 7.14339961e-01 9.40163745e-01] [3.79769010e-01 2.85660039e-01 4.40163745e-01] [8.79769010e-01 2.14339961e-01 5.59836255e-01] [1.20230990e-01 7.85660039e-01 5.98362546e-02] [1.20230990e-01 2.14339961e-01 9.40163745e-01] [8.79769010e-01 7.85660039e-01 4.40163745e-01] [6.77365046e-01 1.22829001e-01 3.70344933e-01] [3.22634954e-01 8.77170999e-01 8.70344933e-01] [3.22634954e-01 1.22829001e-01 1.29655067e-01] [6.77365046e-01 8.77170999e-01 6.29655067e-01] [1.77365046e-01 6.22829001e-01 3.70344933e-01] [8.22634954e-01 3.77170999e-01 8.70344933e-01] [8.22634954e-01 6.22829001e-01 1.29655067e-01] [1.77365046e-01 3.77170999e-01 6.29655067e-01] [3.22634954e-01 8.77170999e-01 6.29655067e-01] [6.77365046e-01 1.22829001e-01 1.29655067e-01] [6.77365046e-01 8.77170999e-01 8.70344933e-01] [3.22634954e-01 1.22829001e-01 3.70344933e-01] [8.22634954e-01 3.77170999e-01 6.29655067e-01] [1.77365046e-01 6.22829001e-01 1.29655067e-01] [1.77365046e-01 3.77170999e-01 8.70344933e-01] [8.22634954e-01 6.22829001e-01 3.70344933e-01] [8.09095884e-01 8.16149379e-02 4.42735233e-01] [1.90904116e-01 9.18385062e-01 9.42735233e-01] [1.90904116e-01 8.16149379e-02 5.72647675e-02] [8.09095884e-01 9.18385062e-01 5.57264767e-01] [3.09095884e-01 5.81614938e-01 4.42735233e-01] [6.90904116e-01 4.18385062e-01 9.42735233e-01] [6.90904116e-01 5.81614938e-01 5.72647675e-02] [3.09095884e-01 4.18385062e-01 5.57264767e-01] [1.90904116e-01 9.18385062e-01 5.57264767e-01] [8.09095884e-01 8.16149379e-02 5.72647675e-02] [8.09095884e-01 9.18385062e-01 9.42735233e-01] [1.90904116e-01 8.16149379e-02 4.42735233e-01] [6.90904116e-01 4.18385062e-01 5.57264767e-01] [3.09095884e-01 5.81614938e-01 5.72647675e-02] [3.09095884e-01 4.18385062e-01 9.42735233e-01] [6.90904116e-01 5.81614938e-01 4.42735233e-01]] cellpar = Cell([[16.717798326504536, 6.380401315001036e-37, 0.0], [-5.947006312472839e-38, 12.786759159634453, 0.0], [0.0, 0.0, 10.052243083330024]]) forces = [[ 1.05005343e-47 -2.25773769e-09 0.00000000e+00] [-1.05005343e-47 2.25773769e-09 0.00000000e+00] [ 1.05005343e-47 -2.25773769e-09 0.00000000e+00] [-1.05005343e-47 2.25773769e-09 -1.23903462e-31] [-1.55265228e-10 -7.88044875e-32 -6.19517311e-32] [ 1.55265228e-10 9.85056094e-32 0.00000000e+00] [-1.55265228e-10 -7.88044875e-32 -1.23903462e-31] [ 1.55265228e-10 3.94022438e-32 6.19517311e-32] [ 1.55265228e-10 7.88044875e-32 -1.23903462e-31] [-1.55265228e-10 -4.92528047e-32 1.23903462e-31] [ 1.55265228e-10 3.94022438e-32 -1.23903462e-31] [-1.55265228e-10 -7.88044875e-32 1.23903462e-31] [ 1.41454972e-47 -3.04144735e-09 1.83956139e-09] [-1.41454972e-47 3.04144735e-09 1.83956139e-09] [ 1.41454972e-47 -3.04144735e-09 -1.83956139e-09] [-1.41454972e-47 3.04144735e-09 -1.83956139e-09] [ 1.41454972e-47 -3.04144735e-09 1.83956139e-09] [-1.41454972e-47 3.04144735e-09 1.83956139e-09] [ 1.41454972e-47 -3.04144735e-09 -1.83956139e-09] [-1.41454972e-47 3.04144735e-09 -1.83956139e-09] [-1.13735862e-47 2.44545406e-09 3.34473491e-11] [ 1.13735862e-47 -2.44545406e-09 3.34473491e-11] [-1.13735862e-47 2.44545406e-09 -3.34473491e-11] [ 1.13735862e-47 -2.44545406e-09 -3.34473491e-11] [-1.03031387e-31 2.44545406e-09 3.34473491e-11] [ 1.03031387e-31 -2.44545406e-09 3.34473491e-11] [-1.13735862e-47 2.44545406e-09 -3.34473491e-11] [ 1.13735862e-47 -2.44545406e-09 -3.34473491e-11] [ 1.79472696e-09 4.95185072e-09 0.00000000e+00] [-1.79472696e-09 -4.95185072e-09 2.16831059e-31] [-1.79472696e-09 4.95185072e-09 0.00000000e+00] [ 1.79472696e-09 -4.95185072e-09 3.71710386e-31] [ 1.79472696e-09 4.95185072e-09 0.00000000e+00] [-1.79472696e-09 -4.95185072e-09 1.85855193e-31] [-1.79472696e-09 4.95185072e-09 0.00000000e+00] [ 1.79472696e-09 -4.95185072e-09 -4.33662118e-31] [-3.56382598e-09 -5.64565152e-09 0.00000000e+00] [ 3.56382598e-09 5.64565152e-09 0.00000000e+00] [ 3.56382598e-09 -5.64565152e-09 0.00000000e+00] [-3.56382598e-09 5.64565152e-09 1.23903462e-31] [-3.56382598e-09 -5.64565152e-09 0.00000000e+00] [ 3.56382598e-09 5.64565152e-09 0.00000000e+00] [ 3.56382598e-09 -5.64565152e-09 0.00000000e+00] [-3.56382598e-09 5.64565152e-09 -2.47806924e-31] [-1.31635600e-09 1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 -1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 1.45560841e-09 3.23111643e-09] [-1.31635600e-09 -1.45560841e-09 3.23111643e-09] [-1.31635600e-09 1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 -1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 1.45560841e-09 3.23111643e-09] [-1.31635600e-09 -1.45560841e-09 3.23111643e-09] [ 1.31635600e-09 -1.45560841e-09 3.23111643e-09] [-1.31635600e-09 1.45560841e-09 3.23111643e-09] [-1.31635600e-09 -1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 -1.45560841e-09 3.23111643e-09] [-1.31635600e-09 1.45560841e-09 3.23111643e-09] [-1.31635600e-09 -1.45560841e-09 -3.23111643e-09] [ 1.31635600e-09 1.45560841e-09 -3.23111643e-09] [ 1.24634699e-09 -8.07078658e-10 1.53609699e-09] [-1.24634699e-09 8.07078658e-10 1.53609699e-09] [-1.24634699e-09 -8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 -8.07078658e-10 1.53609699e-09] [-1.24634699e-09 8.07078658e-10 1.53609699e-09] [-1.24634699e-09 -8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 8.07078658e-10 -1.53609699e-09] [-1.24634699e-09 8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 -8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 8.07078658e-10 1.53609699e-09] [-1.24634699e-09 -8.07078658e-10 1.53609699e-09] [-1.24634699e-09 8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 -8.07078658e-10 -1.53609699e-09] [ 1.24634699e-09 8.07078658e-10 1.53609699e-09] [-1.24634699e-09 -8.07078658e-10 1.53609699e-09] [-1.02412061e-09 -5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 -5.92002776e-12 3.31248777e-09] [-1.02412061e-09 5.92002776e-12 3.31248777e-09] [-1.02412061e-09 -5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 -5.92002776e-12 3.31248777e-09] [-1.02412061e-09 5.92002776e-12 3.31248777e-09] [ 1.02412061e-09 5.92002776e-12 3.31248777e-09] [-1.02412061e-09 -5.92002776e-12 3.31248777e-09] [-1.02412061e-09 5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 -5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 5.92002776e-12 3.31248777e-09] [-1.02412061e-09 -5.92002776e-12 3.31248777e-09] [-1.02412061e-09 5.92002776e-12 -3.31248777e-09] [ 1.02412061e-09 -5.92002776e-12 -3.31248777e-09]] stress = [ 1.31561282e-11 -3.95642902e-11 1.11427605e-11 0.00000000e+00 0.00000000e+00 1.44152076e-35] energy per atom = -5.20246860507899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0