element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 18:41:03 -73.672526 0.7098 BFGS: 1 18:41:03 -73.812551 0.5988 BFGS: 2 18:41:03 -74.113861 0.2445 BFGS: 3 18:41:03 -74.132692 0.2180 BFGS: 4 18:41:03 -74.185581 0.1191 BFGS: 5 18:41:03 -74.186713 0.1197 BFGS: 6 18:41:03 -74.190574 0.1191 BFGS: 7 18:41:03 -74.193179 0.1164 BFGS: 8 18:41:03 -74.196412 0.1115 BFGS: 9 18:41:03 -74.199810 0.1072 BFGS: 10 18:41:03 -74.205559 0.1065 BFGS: 11 18:41:03 -74.212930 0.1135 BFGS: 12 18:41:03 -74.220411 0.0970 BFGS: 13 18:41:03 -74.227387 0.0977 BFGS: 14 18:41:03 -74.232478 0.0973 BFGS: 15 18:41:03 -74.238076 0.0929 BFGS: 16 18:41:03 -74.243788 0.0823 BFGS: 17 18:41:03 -74.248388 0.0780 BFGS: 18 18:41:03 -74.252381 0.0857 BFGS: 19 18:41:03 -74.256708 0.0781 BFGS: 20 18:41:03 -74.261094 0.0584 BFGS: 21 18:41:03 -74.264026 0.0436 BFGS: 22 18:41:03 -74.265408 0.0389 BFGS: 23 18:41:03 -74.266372 0.0357 BFGS: 24 18:41:03 -74.267731 0.0346 BFGS: 25 18:41:03 -74.269368 0.0349 BFGS: 26 18:41:03 -74.270519 0.0280 BFGS: 27 18:41:03 -74.271028 0.0202 BFGS: 28 18:41:03 -74.271352 0.0227 BFGS: 29 18:41:03 -74.271790 0.0219 BFGS: 30 18:41:03 -74.272294 0.0162 BFGS: 31 18:41:03 -74.272691 0.0207 BFGS: 32 18:41:03 -74.272964 0.0209 BFGS: 33 18:41:03 -74.273248 0.0186 BFGS: 34 18:41:03 -74.273612 0.0157 BFGS: 35 18:41:03 -74.273910 0.0099 BFGS: 36 18:41:03 -74.274015 0.0030 BFGS: 37 18:41:03 -74.274028 0.0019 BFGS: 38 18:41:03 -74.274029 0.0018 BFGS: 39 18:41:03 -74.274029 0.0018 BFGS: 40 18:41:03 -74.274030 0.0017 BFGS: 41 18:41:03 -74.274031 0.0016 BFGS: 42 18:41:03 -74.274035 0.0018 BFGS: 43 18:41:03 -74.274042 0.0028 BFGS: 44 18:41:03 -74.274057 0.0035 BFGS: 45 18:41:03 -74.274073 0.0028 BFGS: 46 18:41:03 -74.274081 0.0012 BFGS: 47 18:41:03 -74.274083 0.0002 BFGS: 48 18:41:03 -74.274083 0.0000 BFGS: 49 18:41:03 -74.274083 0.0000 BFGS: 50 18:41:03 -74.274083 0.0000 BFGS: 51 18:41:03 -74.274083 0.0000 Minimization converged after 51 steps. Maximum force component: 1.742049892841213e-09 eV/Angstrom Maximum stress component: 5.04140390919811e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.43409230e-01 1.36769104e-33 2.50000000e-01] [7.56590770e-01 4.78691865e-33 2.50000000e-01] [5.00000000e-01 7.43409230e-01 7.50000000e-01] [5.00000000e-01 2.56590770e-01 7.50000000e-01] [2.56590770e-01 5.00000000e-01 2.50000000e-01] [7.43409230e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.56590770e-01 7.50000000e-01] [4.88063754e-17 2.43409230e-01 7.50000000e-01] [8.64983754e-01 3.64983754e-01 9.25527072e-33] [1.35016246e-01 6.35016246e-01 2.15956317e-32] [1.35016246e-01 3.64983754e-01 5.00000000e-01] [8.64983754e-01 6.35016246e-01 5.00000000e-01] [6.35016246e-01 1.35016246e-01 5.00000000e-01] [3.64983754e-01 8.64983754e-01 5.00000000e-01] [3.64983754e-01 1.35016246e-01 0.00000000e+00] [6.35016246e-01 8.64983754e-01 1.54254512e-32] [1.71860777e-01 9.18225991e-01 9.47699784e-01] [8.28139223e-01 8.17740090e-02 9.47699784e-01] [5.81774009e-01 6.71860777e-01 4.47699784e-01] [4.18225991e-01 3.28139223e-01 4.47699784e-01] [8.28139223e-01 9.18225991e-01 5.52300216e-01] [1.71860777e-01 8.17740090e-02 5.52300216e-01] [4.18225991e-01 6.71860777e-01 5.23002163e-02] [5.81774009e-01 3.28139223e-01 5.23002163e-02] [3.28139223e-01 5.81774009e-01 5.52300216e-01] [6.71860777e-01 4.18225991e-01 5.52300216e-01] [9.18225991e-01 8.28139223e-01 5.23002163e-02] [8.17740090e-02 1.71860777e-01 5.23002163e-02] [6.71860777e-01 5.81774009e-01 9.47699784e-01] [3.28139223e-01 4.18225991e-01 9.47699784e-01] [8.17740090e-02 8.28139223e-01 4.47699784e-01] [9.18225991e-01 1.71860777e-01 4.47699784e-01] [2.16883869e-01 5.72371923e-02 6.28407327e-02] [7.83116131e-01 9.42762808e-01 6.28407327e-02] [4.42762808e-01 7.16883869e-01 5.62840733e-01] [5.57237192e-01 2.83116131e-01 5.62840733e-01] [7.83116131e-01 5.72371923e-02 4.37159267e-01] [2.16883869e-01 9.42762808e-01 4.37159267e-01] [5.57237192e-01 7.16883869e-01 9.37159267e-01] [4.42762808e-01 2.83116131e-01 9.37159267e-01] [2.83116131e-01 4.42762808e-01 4.37159267e-01] [7.16883869e-01 5.57237192e-01 4.37159267e-01] [5.72371923e-02 7.83116131e-01 9.37159267e-01] [9.42762808e-01 2.16883869e-01 9.37159267e-01] [7.16883869e-01 4.42762808e-01 6.28407327e-02] [2.83116131e-01 5.57237192e-01 6.28407327e-02] [9.42762808e-01 7.83116131e-01 5.62840733e-01] [5.72371923e-02 2.16883869e-01 5.62840733e-01]] cellpar = Cell([[9.012233954236017, -6.3627790216212674e-37, -3.64959645928134e-54], [-1.1746247552313849e-36, 9.012233954236017, 2.4450992180186975e-16], [-3.1493206649391797e-50, 2.1839204760263094e-16, 7.990658739532653]]) forces = [[ 5.06789526e-10 5.55421800e-32 -1.96984946e-31] [-5.06789526e-10 -5.55421800e-32 -2.95477420e-31] [-3.47138625e-32 5.06789526e-10 1.37496505e-26] [-1.11084360e-31 -5.06789526e-10 -1.37498475e-26] [-5.06789526e-10 -8.33132699e-32 -9.84924732e-32] [ 5.06789526e-10 5.55421800e-32 -1.96984946e-31] [ 2.77710900e-32 -5.06789526e-10 -1.37496505e-26] [ 1.11084360e-31 5.06789526e-10 1.37496013e-26] [ 9.32213246e-10 9.32213246e-10 2.52917744e-26] [-9.32213246e-10 -9.32213246e-10 -2.52919960e-26] [-9.32213246e-10 9.32213246e-10 2.52917251e-26] [ 9.32213246e-10 -9.32213246e-10 -2.52916266e-26] [-9.32213246e-10 -9.32213246e-10 -2.52915774e-26] [ 9.32213246e-10 9.32213246e-10 2.52921684e-26] [ 9.32213246e-10 -9.32213246e-10 -2.52915774e-26] [-9.32213246e-10 9.32213246e-10 2.52909864e-26] [-2.54844169e-10 1.74204989e-09 1.30542002e-09] [ 2.54844169e-10 -1.74204989e-09 1.30542002e-09] [-1.74204989e-09 -2.54844169e-10 1.30542002e-09] [ 1.74204989e-09 2.54844169e-10 1.30542002e-09] [ 2.54844169e-10 1.74204989e-09 -1.30542002e-09] [-2.54844169e-10 -1.74204989e-09 -1.30542002e-09] [ 1.74204989e-09 -2.54844169e-10 -1.30542002e-09] [-1.74204989e-09 2.54844169e-10 -1.30542002e-09] [ 2.54844169e-10 -1.74204989e-09 -1.30542002e-09] [-2.54844169e-10 1.74204989e-09 -1.30542002e-09] [ 1.74204989e-09 2.54844169e-10 -1.30542002e-09] [-1.74204989e-09 -2.54844169e-10 -1.30542002e-09] [-2.54844169e-10 -1.74204989e-09 1.30542002e-09] [ 2.54844169e-10 1.74204989e-09 1.30542002e-09] [-1.74204989e-09 2.54844169e-10 1.30542002e-09] [ 1.74204989e-09 -2.54844169e-10 1.30542002e-09] [ 7.69726233e-10 9.90521318e-10 -4.96305551e-10] [-7.69726233e-10 -9.90521318e-10 -4.96305551e-10] [-9.90521318e-10 7.69726233e-10 -4.96305551e-10] [ 9.90521318e-10 -7.69726233e-10 -4.96305551e-10] [-7.69726233e-10 9.90521318e-10 4.96305551e-10] [ 7.69726233e-10 -9.90521318e-10 4.96305551e-10] [ 9.90521318e-10 7.69726233e-10 4.96305551e-10] [-9.90521318e-10 -7.69726233e-10 4.96305551e-10] [-7.69726233e-10 -9.90521318e-10 4.96305551e-10] [ 7.69726233e-10 9.90521318e-10 4.96305551e-10] [ 9.90521318e-10 -7.69726233e-10 4.96305551e-10] [-9.90521318e-10 7.69726233e-10 4.96305551e-10] [ 7.69726233e-10 -9.90521318e-10 -4.96305551e-10] [-7.69726233e-10 9.90521318e-10 -4.96305551e-10] [-9.90521318e-10 -7.69726233e-10 -4.96305551e-10] [ 9.90521318e-10 7.69726233e-10 -4.96305551e-10]] stress = [ 4.99602794e-12 4.99602794e-12 5.04140391e-11 -1.65510985e-25 -1.36511195e-61 -4.21001190e-65] energy per atom = -1.5473767214576843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0