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 16:59:22 -477.258140 1.980115 BFGS: 1 16:59:22 -477.898452 1.247802 BFGS: 2 16:59:22 -478.276723 0.892232 BFGS: 3 16:59:23 -478.355552 0.360734 BFGS: 4 16:59:23 -478.413197 0.300275 BFGS: 5 16:59:24 -478.475690 0.206997 BFGS: 6 16:59:25 -478.497477 0.183923 BFGS: 7 16:59:25 -478.544522 0.173300 BFGS: 8 16:59:25 -478.554468 0.130205 BFGS: 9 16:59:26 -478.563571 0.124781 BFGS: 10 16:59:26 -478.570869 0.127311 BFGS: 11 16:59:26 -478.574887 0.130602 BFGS: 12 16:59:27 -478.577172 0.131173 BFGS: 13 16:59:27 -478.579837 0.128333 BFGS: 14 16:59:28 -478.583246 0.120280 BFGS: 15 16:59:30 -478.586850 0.107451 BFGS: 16 16:59:31 -478.589916 0.094396 BFGS: 17 16:59:32 -478.592605 0.084088 BFGS: 18 16:59:32 -478.595156 0.077225 BFGS: 19 16:59:33 -478.597368 0.074015 BFGS: 20 16:59:33 -478.599284 0.072408 BFGS: 21 16:59:33 -478.601510 0.069369 BFGS: 22 16:59:34 -478.604726 0.065009 BFGS: 23 16:59:34 -478.608699 0.058653 BFGS: 24 16:59:34 -478.611970 0.047728 BFGS: 25 16:59:34 -478.613735 0.040891 BFGS: 26 16:59:34 -478.614689 0.027897 BFGS: 27 16:59:35 -478.615466 0.029142 BFGS: 28 16:59:35 -478.616147 0.031842 BFGS: 29 16:59:35 -478.616683 0.035499 BFGS: 30 16:59:35 -478.617157 0.039211 BFGS: 31 16:59:36 -478.617666 0.042477 BFGS: 32 16:59:36 -478.618193 0.044252 BFGS: 33 16:59:37 -478.618659 0.043849 BFGS: 34 16:59:37 -478.619044 0.041973 BFGS: 35 16:59:38 -478.619371 0.039805 BFGS: 36 16:59:38 -478.619635 0.038356 BFGS: 37 16:59:39 -478.619834 0.038004 BFGS: 38 16:59:39 -478.620013 0.038260 BFGS: 39 16:59:39 -478.620234 0.038548 BFGS: 40 16:59:39 -478.620519 0.038237 BFGS: 41 16:59:41 -478.620834 0.036795 BFGS: 42 16:59:42 -478.621123 0.034475 BFGS: 43 16:59:42 -478.621379 0.032044 BFGS: 44 16:59:43 -478.621644 0.029894 BFGS: 45 16:59:43 -478.621961 0.028125 BFGS: 46 16:59:43 -478.622367 0.026688 BFGS: 47 16:59:44 -478.622903 0.025207 BFGS: 48 16:59:45 -478.623571 0.027639 BFGS: 49 16:59:46 -478.624240 0.022134 BFGS: 50 16:59:46 -478.624717 0.019139 BFGS: 51 16:59:47 -478.624992 0.012969 BFGS: 52 16:59:49 -478.625188 0.014943 BFGS: 53 16:59:50 -478.625393 0.015131 BFGS: 54 16:59:50 -478.625621 0.017545 BFGS: 55 16:59:51 -478.625849 0.015769 BFGS: 56 16:59:51 -478.626054 0.012160 BFGS: 57 16:59:52 -478.626239 0.014508 BFGS: 58 16:59:52 -478.626408 0.012897 BFGS: 59 16:59:52 -478.626544 0.011637 BFGS: 60 16:59:53 -478.626628 0.007821 BFGS: 61 16:59:53 -478.626666 0.007486 BFGS: 62 16:59:54 -478.626681 0.007344 BFGS: 63 16:59:54 -478.626688 0.007363 BFGS: 64 16:59:54 -478.626692 0.007434 BFGS: 65 16:59:54 -478.626696 0.007497 BFGS: 66 16:59:54 -478.626701 0.007524 BFGS: 67 16:59:55 -478.626713 0.007461 BFGS: 68 16:59:55 -478.626736 0.007307 BFGS: 69 16:59:55 -478.626783 0.010598 BFGS: 70 16:59:56 -478.626865 0.013248 BFGS: 71 16:59:56 -478.626973 0.012840 BFGS: 72 16:59:56 -478.627061 0.008310 BFGS: 73 16:59:56 -478.627100 0.005447 BFGS: 74 16:59:56 -478.627109 0.002568 BFGS: 75 16:59:57 -478.627111 0.000931 BFGS: 76 16:59:57 -478.627112 0.000281 BFGS: 77 16:59:57 -478.627112 0.000063 BFGS: 78 16:59:57 -478.627112 0.000037 BFGS: 79 16:59:57 -478.627112 0.000015 BFGS: 80 16:59:58 -478.627112 0.000005 BFGS: 81 16:59:58 -478.627112 0.000001 BFGS: 82 16:59:58 -478.627112 0.000000 BFGS: 83 16:59:59 -478.627112 0.000000 BFGS: 84 16:59:59 -478.627112 0.000000 BFGS: 85 16:59:59 -478.627112 0.000000 BFGS: 86 16:59:59 -478.627112 0.000000 BFGS: 87 17:00:00 -478.627112 0.000000 Minimization converged after 87 steps. Maximum force component: 5.645657233124273e-09 eV/Angstrom Maximum stress component: 3.956447376285133e-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] [0.00000000e+00 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 8.39570043e-36] [6.04508958e-01 1.38122874e-16 5.00000000e-01] [8.95491042e-01 5.00000000e-01 8.37545232e-36] [1.04508958e-01 5.00000000e-01 5.00000000e-01] [6.04508958e-01 1.38122874e-16 0.00000000e+00] [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] [2.28058554e-36 7.56767138e-01 5.58484091e-01] [1.77511185e-36 2.43232862e-01 5.84840908e-02] [3.17245735e-37 7.56767138e-01 9.41515909e-01] [8.08152277e-37 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] [0.00000000e+00 5.87163058e-01 6.33172991e-01] [0.00000000e+00 4.12836942e-01 1.33172991e-01] [1.85430210e-36 5.87163058e-01 8.66827009e-01] [4.21642020e-36 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, 2.9054926375005477e-37, 0.0], [1.8646364028208926e-36, 12.786759159634451, 0.0], [0.0, 0.0, 10.052243083330024]]) forces = [[-3.29237079e-46 -2.25774592e-09 0.00000000e+00] [ 3.29237079e-46 2.25774592e-09 -2.47806924e-31] [-3.29237079e-46 -2.25774592e-09 4.95613849e-31] [ 3.29237079e-46 2.25774592e-09 -4.64637983e-31] [-1.55301076e-10 -2.69907630e-48 1.23903462e-31] [ 1.55301076e-10 2.69907630e-48 0.00000000e+00] [-1.55301076e-10 -2.69907630e-48 1.85855193e-31] [ 1.55301076e-10 2.69907630e-48 0.00000000e+00] [ 1.55301076e-10 2.69907630e-48 -1.23903462e-31] [-1.55301076e-10 -2.69907630e-48 0.00000000e+00] [ 1.55301076e-10 2.69907630e-48 -1.85855193e-31] [-1.55301076e-10 -2.69907630e-48 0.00000000e+00] [-4.43520144e-46 -3.04144296e-09 1.83955607e-09] [ 4.43520144e-46 3.04144296e-09 1.83955607e-09] [-4.43520144e-46 -3.04144296e-09 -1.83955607e-09] [ 4.43520144e-46 3.04144296e-09 -1.83955607e-09] [-4.43520144e-46 -3.04144296e-09 1.83955607e-09] [ 4.43520144e-46 3.04144296e-09 1.83955607e-09] [-4.43520144e-46 -3.04144296e-09 -1.83955607e-09] [ 4.43520144e-46 3.04144296e-09 -1.83955607e-09] [ 3.56609015e-46 2.44544920e-09 3.34681102e-11] [-3.56609015e-46 -2.44544920e-09 3.34681102e-11] [ 3.56609015e-46 2.44544920e-09 -3.34681102e-11] [-3.56609015e-46 -2.44544920e-09 -3.34681102e-11] [-4.82959626e-33 2.44544920e-09 3.34681102e-11] [-2.57578467e-32 -2.44544920e-09 3.34681102e-11] [-5.23206262e-33 2.44544920e-09 -3.34681102e-11] [-3.56609015e-46 -2.44544920e-09 -3.34681102e-11] [ 1.79472012e-09 4.95185781e-09 3.09758655e-32] [-1.79472012e-09 -4.95185781e-09 0.00000000e+00] [-1.79472012e-09 4.95185781e-09 0.00000000e+00] [ 1.79472012e-09 -4.95185781e-09 0.00000000e+00] [ 1.79472012e-09 4.95185781e-09 3.09758655e-32] [-1.79472012e-09 -4.95185781e-09 0.00000000e+00] [-1.79472012e-09 4.95185781e-09 -1.54879328e-32] [ 1.79472012e-09 -4.95185781e-09 0.00000000e+00] [-3.56383672e-09 -5.64565723e-09 0.00000000e+00] [ 3.56383672e-09 5.64565723e-09 0.00000000e+00] [ 3.56383672e-09 -5.64565723e-09 0.00000000e+00] [-3.56383672e-09 5.64565723e-09 0.00000000e+00] [-3.56383672e-09 -5.64565723e-09 0.00000000e+00] [ 3.56383672e-09 5.64565723e-09 0.00000000e+00] [ 3.56383672e-09 -5.64565723e-09 2.47806924e-31] [-3.56383672e-09 5.64565723e-09 0.00000000e+00] [-1.31636063e-09 1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 -1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 1.45562904e-09 3.23110740e-09] [-1.31636063e-09 -1.45562904e-09 3.23110740e-09] [-1.31636063e-09 1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 -1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 1.45562904e-09 3.23110740e-09] [-1.31636063e-09 -1.45562904e-09 3.23110740e-09] [ 1.31636063e-09 -1.45562904e-09 3.23110740e-09] [-1.31636063e-09 1.45562904e-09 3.23110740e-09] [-1.31636063e-09 -1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 -1.45562904e-09 3.23110740e-09] [-1.31636063e-09 1.45562904e-09 3.23110740e-09] [-1.31636063e-09 -1.45562904e-09 -3.23110740e-09] [ 1.31636063e-09 1.45562904e-09 -3.23110740e-09] [ 1.24634726e-09 -8.07094532e-10 1.53609898e-09] [-1.24634726e-09 8.07094532e-10 1.53609898e-09] [-1.24634726e-09 -8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 -8.07094532e-10 1.53609898e-09] [-1.24634726e-09 8.07094532e-10 1.53609898e-09] [-1.24634726e-09 -8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 8.07094532e-10 -1.53609898e-09] [-1.24634726e-09 8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 -8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 8.07094532e-10 1.53609898e-09] [-1.24634726e-09 -8.07094532e-10 1.53609898e-09] [-1.24634726e-09 8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 -8.07094532e-10 -1.53609898e-09] [ 1.24634726e-09 8.07094532e-10 1.53609898e-09] [-1.24634726e-09 -8.07094532e-10 1.53609898e-09] [-1.02412294e-09 -5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 -5.91215344e-12 3.31248083e-09] [-1.02412294e-09 5.91215344e-12 3.31248083e-09] [-1.02412294e-09 -5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 -5.91215344e-12 3.31248083e-09] [-1.02412294e-09 5.91215344e-12 3.31248083e-09] [ 1.02412294e-09 5.91215344e-12 3.31248083e-09] [-1.02412294e-09 -5.91215344e-12 3.31248083e-09] [-1.02412294e-09 5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 -5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 5.91215344e-12 3.31248083e-09] [-1.02412294e-09 -5.91215344e-12 3.31248083e-09] [-1.02412294e-09 5.91215344e-12 -3.31248083e-09] [ 1.02412294e-09 -5.91215344e-12 -3.31248083e-09]] stress = [ 1.31561543e-11 -3.95644738e-11 1.11427105e-11 0.00000000e+00 0.00000000e+00 -5.29372201e-48] 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