element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 12:12:52 -262.022321 3.2128 BFGS: 1 12:12:52 -263.188243 1.2381 BFGS: 2 12:12:52 -263.336703 0.4026 BFGS: 3 12:12:52 -263.378655 0.3555 BFGS: 4 12:12:52 -263.424260 0.1930 BFGS: 5 12:12:52 -263.431038 0.1113 BFGS: 6 12:12:52 -263.433902 0.0924 BFGS: 7 12:12:52 -263.434601 0.0913 BFGS: 8 12:12:52 -263.435092 0.0908 BFGS: 9 12:12:53 -263.435607 0.0916 BFGS: 10 12:12:53 -263.437027 0.0933 BFGS: 11 12:12:53 -263.439228 0.0913 BFGS: 12 12:12:53 -263.442777 0.0821 BFGS: 13 12:12:53 -263.446318 0.0766 BFGS: 14 12:12:53 -263.449555 0.0562 BFGS: 15 12:12:53 -263.451547 0.0258 BFGS: 16 12:12:53 -263.451777 0.0261 BFGS: 17 12:12:53 -263.451943 0.0263 BFGS: 18 12:12:53 -263.452078 0.0265 BFGS: 19 12:12:53 -263.452522 0.0273 BFGS: 20 12:12:53 -263.453318 0.0344 BFGS: 21 12:12:53 -263.454948 0.0523 BFGS: 22 12:12:53 -263.456749 0.0574 BFGS: 23 12:12:53 -263.458482 0.0517 BFGS: 24 12:12:53 -263.460019 0.0372 BFGS: 25 12:12:53 -263.461029 0.0324 BFGS: 26 12:12:53 -263.461205 0.0309 BFGS: 27 12:12:53 -263.461323 0.0291 BFGS: 28 12:12:53 -263.461434 0.0271 BFGS: 29 12:12:53 -263.461618 0.0240 BFGS: 30 12:12:53 -263.461935 0.0258 BFGS: 31 12:12:53 -263.462434 0.0272 BFGS: 32 12:12:53 -263.462995 0.0212 BFGS: 33 12:12:53 -263.463354 0.0123 BFGS: 34 12:12:53 -263.463461 0.0051 BFGS: 35 12:12:53 -263.463477 0.0019 BFGS: 36 12:12:53 -263.463479 0.0006 BFGS: 37 12:12:53 -263.463479 0.0001 BFGS: 38 12:12:53 -263.463479 0.0000 BFGS: 39 12:12:53 -263.463479 0.0000 BFGS: 40 12:12:53 -263.463479 0.0000 BFGS: 41 12:12:53 -263.463479 0.0000 BFGS: 42 12:12:53 -263.463479 0.0000 BFGS: 43 12:12:53 -263.463479 0.0000 BFGS: 44 12:12:53 -263.463479 0.0000 Minimization converged after 44 steps. Maximum force component: 5.680191298329703e-09 eV/Angstrom Maximum stress component: 8.62597274155183e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.87771527 0.87771527 0.38623277] [0.12228473 0.12228473 0.38623277] [0.62228473 0.37771527 0.88623277] [0.37771527 0.62228473 0.88623277] [0.12228473 0.87771527 0.61376723] [0.87771527 0.12228473 0.61376723] [0.37771527 0.37771527 0.11376723] [0.62228473 0.62228473 0.11376723] [0.74126468 0.74126468 0.92225004] [0.25873532 0.25873532 0.92225004] [0.75873532 0.24126468 0.42225004] [0.24126468 0.75873532 0.42225004] [0.25873532 0.74126468 0.07774996] [0.74126468 0.25873532 0.07774996] [0.24126468 0.24126468 0.57774996] [0.75873532 0.75873532 0.57774996] [0.32783579 0.08587243 0.39696774] [0.67216421 0.91412757 0.39696774] [0.41412757 0.82783579 0.89696774] [0.58587243 0.17216421 0.89696774] [0.67216421 0.08587243 0.60303226] [0.32783579 0.91412757 0.60303226] [0.58587243 0.82783579 0.10303226] [0.41412757 0.17216421 0.10303226] [0.17216421 0.41412757 0.10303226] [0.82783579 0.58587243 0.10303226] [0.08587243 0.67216421 0.60303226] [0.91412757 0.32783579 0.60303226] [0.82783579 0.41412757 0.89696774] [0.17216421 0.58587243 0.89696774] [0.91412757 0.67216421 0.39696774] [0.08587243 0.32783579 0.39696774] [0.22775485 0.08343404 0.0953599 ] [0.77224515 0.91656596 0.0953599 ] [0.41656596 0.72775485 0.5953599 ] [0.58343404 0.27224515 0.5953599 ] [0.77224515 0.08343404 0.9046401 ] [0.22775485 0.91656596 0.9046401 ] [0.58343404 0.72775485 0.4046401 ] [0.41656596 0.27224515 0.4046401 ] [0.27224515 0.41656596 0.4046401 ] [0.72775485 0.58343404 0.4046401 ] [0.08343404 0.77224515 0.9046401 ] [0.91656596 0.22775485 0.9046401 ] [0.72775485 0.41656596 0.5953599 ] [0.27224515 0.58343404 0.5953599 ] [0.91656596 0.77224515 0.0953599 ] [0.08343404 0.22775485 0.0953599 ]] cellpar = Cell([[8.592304803085009, -1.332769913818401e-37, 2.7462747917779283e-39], [1.516363335573573e-36, 8.59230480308501, -2.770353698443654e-18], [1.7826918081886906e-37, -1.5888513291800325e-18, 5.066717154896285]]) forces = [[-1.86889076e-09 -1.86889076e-09 -4.10838346e-09] [ 1.86889076e-09 1.86889076e-09 -4.10838346e-09] [ 1.86889076e-09 -1.86889076e-09 -4.10838346e-09] [-1.86889076e-09 1.86889076e-09 -4.10838346e-09] [ 1.86889076e-09 -1.86889076e-09 4.10838346e-09] [-1.86889076e-09 1.86889076e-09 4.10838346e-09] [-1.86889076e-09 -1.86889076e-09 4.10838346e-09] [ 1.86889076e-09 1.86889076e-09 4.10838346e-09] [-5.34697008e-09 -5.34697008e-09 -7.43892742e-10] [ 5.34697008e-09 5.34697008e-09 -7.43892742e-10] [ 5.34697008e-09 -5.34697008e-09 -7.43892742e-10] [-5.34697008e-09 5.34697008e-09 -7.43892742e-10] [ 5.34697008e-09 -5.34697008e-09 7.43892742e-10] [-5.34697008e-09 5.34697008e-09 7.43892742e-10] [-5.34697008e-09 -5.34697008e-09 7.43892742e-10] [ 5.34697008e-09 5.34697008e-09 7.43892742e-10] [-1.16195673e-09 2.96434666e-09 4.83459606e-10] [ 1.16195673e-09 -2.96434666e-09 4.83459606e-10] [-2.96434666e-09 -1.16195673e-09 4.83459606e-10] [ 2.96434666e-09 1.16195673e-09 4.83459606e-10] [ 1.16195673e-09 2.96434666e-09 -4.83459606e-10] [-1.16195673e-09 -2.96434666e-09 -4.83459606e-10] [ 2.96434666e-09 -1.16195673e-09 -4.83459606e-10] [-2.96434666e-09 1.16195673e-09 -4.83459606e-10] [ 1.16195673e-09 -2.96434666e-09 -4.83459606e-10] [-1.16195673e-09 2.96434666e-09 -4.83459606e-10] [ 2.96434666e-09 1.16195673e-09 -4.83459606e-10] [-2.96434666e-09 -1.16195673e-09 -4.83459606e-10] [-1.16195673e-09 -2.96434666e-09 4.83459606e-10] [ 1.16195673e-09 2.96434666e-09 4.83459606e-10] [-2.96434666e-09 1.16195673e-09 4.83459606e-10] [ 2.96434666e-09 -1.16195673e-09 4.83459606e-10] [-5.68019130e-09 -1.18440575e-09 -1.80258369e-11] [ 5.68019130e-09 1.18440575e-09 -1.80258369e-11] [ 1.18440575e-09 -5.68019130e-09 -1.80258369e-11] [-1.18440575e-09 5.68019130e-09 -1.80258369e-11] [ 5.68019130e-09 -1.18440575e-09 1.80258369e-11] [-5.68019130e-09 1.18440575e-09 1.80258369e-11] [-1.18440575e-09 -5.68019130e-09 1.80258369e-11] [ 1.18440575e-09 5.68019130e-09 1.80258369e-11] [ 5.68019130e-09 1.18440575e-09 1.80258369e-11] [-5.68019130e-09 -1.18440575e-09 1.80258369e-11] [-1.18440575e-09 5.68019130e-09 1.80258369e-11] [ 1.18440575e-09 -5.68019130e-09 1.80258369e-11] [-5.68019130e-09 1.18440575e-09 -1.80258369e-11] [ 5.68019130e-09 -1.18440575e-09 -1.80258369e-11] [ 1.18440575e-09 5.68019130e-09 -1.80258369e-11] [-1.18440575e-09 -5.68019130e-09 -1.80258369e-11]] stress = [ 8.62597274e-10 8.62597274e-10 5.95656714e-10 1.22202671e-26 1.81202464e-32 -1.03182532e-49] energy per atom = -5.488822473655126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0