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 16:50:57 -477.258140 1.9801 BFGS: 1 16:50:57 -477.898452 1.2478 BFGS: 2 16:50:57 -478.276723 0.8922 BFGS: 3 16:50:57 -478.355552 0.3607 BFGS: 4 16:50:57 -478.413197 0.3003 BFGS: 5 16:50:57 -478.475690 0.2070 BFGS: 6 16:50:58 -478.497477 0.1839 BFGS: 7 16:50:58 -478.544522 0.1733 BFGS: 8 16:50:58 -478.554468 0.1302 BFGS: 9 16:50:58 -478.563571 0.1248 BFGS: 10 16:50:58 -478.570869 0.1273 BFGS: 11 16:50:58 -478.574887 0.1306 BFGS: 12 16:50:58 -478.577172 0.1312 BFGS: 13 16:50:58 -478.579837 0.1283 BFGS: 14 16:50:58 -478.583246 0.1203 BFGS: 15 16:50:58 -478.586850 0.1075 BFGS: 16 16:50:58 -478.589916 0.0944 BFGS: 17 16:50:58 -478.592605 0.0841 BFGS: 18 16:50:58 -478.595156 0.0772 BFGS: 19 16:50:58 -478.597368 0.0740 BFGS: 20 16:50:58 -478.599284 0.0724 BFGS: 21 16:50:58 -478.601510 0.0694 BFGS: 22 16:50:58 -478.604726 0.0650 BFGS: 23 16:50:58 -478.608699 0.0587 BFGS: 24 16:50:58 -478.611970 0.0477 BFGS: 25 16:50:58 -478.613735 0.0409 BFGS: 26 16:50:58 -478.614689 0.0279 BFGS: 27 16:50:58 -478.615466 0.0291 BFGS: 28 16:50:58 -478.616147 0.0318 BFGS: 29 16:50:58 -478.616683 0.0355 BFGS: 30 16:50:58 -478.617157 0.0392 BFGS: 31 16:50:58 -478.617666 0.0425 BFGS: 32 16:50:58 -478.618193 0.0443 BFGS: 33 16:50:58 -478.618659 0.0438 BFGS: 34 16:50:58 -478.619044 0.0420 BFGS: 35 16:50:58 -478.619371 0.0398 BFGS: 36 16:50:58 -478.619635 0.0384 BFGS: 37 16:50:58 -478.619834 0.0380 BFGS: 38 16:50:58 -478.620013 0.0383 BFGS: 39 16:50:58 -478.620234 0.0385 BFGS: 40 16:50:58 -478.620519 0.0382 BFGS: 41 16:50:58 -478.620834 0.0368 BFGS: 42 16:50:59 -478.621123 0.0345 BFGS: 43 16:50:59 -478.621379 0.0320 BFGS: 44 16:50:59 -478.621644 0.0299 BFGS: 45 16:50:59 -478.621961 0.0281 BFGS: 46 16:50:59 -478.622367 0.0267 BFGS: 47 16:50:59 -478.622903 0.0252 BFGS: 48 16:50:59 -478.623571 0.0276 BFGS: 49 16:50:59 -478.624240 0.0221 BFGS: 50 16:50:59 -478.624717 0.0191 BFGS: 51 16:50:59 -478.624992 0.0130 BFGS: 52 16:50:59 -478.625188 0.0149 BFGS: 53 16:50:59 -478.625393 0.0151 BFGS: 54 16:50:59 -478.625621 0.0175 BFGS: 55 16:50:59 -478.625849 0.0158 BFGS: 56 16:50:59 -478.626054 0.0122 BFGS: 57 16:50:59 -478.626239 0.0145 BFGS: 58 16:50:59 -478.626408 0.0129 BFGS: 59 16:51:00 -478.626544 0.0116 BFGS: 60 16:51:00 -478.626628 0.0078 BFGS: 61 16:51:00 -478.626666 0.0075 BFGS: 62 16:51:00 -478.626681 0.0073 BFGS: 63 16:51:00 -478.626688 0.0074 BFGS: 64 16:51:00 -478.626692 0.0074 BFGS: 65 16:51:00 -478.626696 0.0075 BFGS: 66 16:51:00 -478.626701 0.0075 BFGS: 67 16:51:00 -478.626713 0.0075 BFGS: 68 16:51:01 -478.626736 0.0073 BFGS: 69 16:51:01 -478.626783 0.0106 BFGS: 70 16:51:01 -478.626865 0.0132 BFGS: 71 16:51:01 -478.626973 0.0128 BFGS: 72 16:51:01 -478.627061 0.0083 BFGS: 73 16:51:01 -478.627100 0.0054 BFGS: 74 16:51:01 -478.627109 0.0026 BFGS: 75 16:51:01 -478.627111 0.0009 BFGS: 76 16:51:01 -478.627112 0.0003 BFGS: 77 16:51:01 -478.627112 0.0001 BFGS: 78 16:51:01 -478.627112 0.0000 BFGS: 79 16:51:01 -478.627112 0.0000 BFGS: 80 16:51:01 -478.627112 0.0000 BFGS: 81 16:51:01 -478.627112 0.0000 BFGS: 82 16:51:01 -478.627112 0.0000 BFGS: 83 16:51:01 -478.627112 0.0000 BFGS: 84 16:51:02 -478.627112 0.0000 BFGS: 85 16:51:02 -478.627112 0.0000 BFGS: 86 16:51:02 -478.627112 0.0000 BFGS: 87 16:51:02 -478.627112 0.0000 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