element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 16:15:56 -91.384228 1.078070 BFGS: 1 16:15:56 -91.501086 0.845412 BFGS: 2 16:15:56 -91.599585 0.284577 BFGS: 3 16:15:56 -91.602644 0.280946 BFGS: 4 16:15:56 -91.617281 0.186199 BFGS: 5 16:15:56 -91.619347 0.160569 BFGS: 6 16:15:56 -91.623135 0.180399 BFGS: 7 16:15:56 -91.630840 0.335403 BFGS: 8 16:15:56 -91.639729 0.405698 BFGS: 9 16:15:56 -91.649278 0.414479 BFGS: 10 16:15:56 -91.658968 0.368657 BFGS: 11 16:15:56 -91.667414 0.268158 BFGS: 12 16:15:56 -91.672654 0.103328 BFGS: 13 16:15:56 -91.673240 0.019491 BFGS: 14 16:15:56 -91.673292 0.013248 BFGS: 15 16:15:56 -91.673308 0.012179 BFGS: 16 16:15:56 -91.673321 0.011591 BFGS: 17 16:15:56 -91.673361 0.012801 BFGS: 18 16:15:56 -91.673416 0.011418 BFGS: 19 16:15:56 -91.673473 0.008610 BFGS: 20 16:15:56 -91.673499 0.006148 BFGS: 21 16:15:56 -91.673506 0.003516 BFGS: 22 16:15:56 -91.673508 0.001761 BFGS: 23 16:15:56 -91.673509 0.000637 BFGS: 24 16:15:56 -91.673509 0.000111 BFGS: 25 16:15:56 -91.673509 0.000026 BFGS: 26 16:15:56 -91.673509 0.000002 BFGS: 27 16:15:56 -91.673509 0.000000 BFGS: 28 16:15:56 -91.673509 0.000000 Minimization converged after 28 steps. Maximum force component: 6.316715836160448e-09 eV/Angstrom Maximum stress component: 3.3317781564809913e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.36207172e-01 1.16881190e-01 1.84156095e-01] [7.63792828e-01 8.83118810e-01 6.84156095e-01] [3.83118810e-01 7.36207172e-01 4.34156095e-01] [6.16881190e-01 2.63792828e-01 9.34156095e-01] [2.63792828e-01 6.16881190e-01 6.58439054e-02] [7.36207172e-01 3.83118810e-01 5.65843905e-01] [1.16881190e-01 2.36207172e-01 8.15843905e-01] [8.83118810e-01 7.63792828e-01 3.15843905e-01] [3.10268694e-01 3.10268694e-01 2.18133546e-32] [6.89731306e-01 6.89731306e-01 5.00000000e-01] [1.89731306e-01 8.10268694e-01 2.50000000e-01] [8.10268694e-01 1.89731306e-01 7.50000000e-01]] cellpar = Cell([[4.974597150963289, -1.61558624793723e-37, 3.100102518879846e-38], [-6.925148429215975e-37, 4.974597150963289, 3.012903191813588e-17], [-7.242124977799744e-37, 4.228107878163668e-17, 6.710140588186402]]) forces = [[ 6.31671584e-09 2.17431690e-09 5.11523914e-10] [-6.31671584e-09 -2.17431690e-09 5.11523914e-10] [-2.17431690e-09 6.31671584e-09 5.11523914e-10] [ 2.17431690e-09 -6.31671584e-09 5.11523914e-10] [-6.31671584e-09 2.17431690e-09 -5.11523914e-10] [ 6.31671584e-09 -2.17431690e-09 -5.11523914e-10] [ 2.17431690e-09 6.31671584e-09 -5.11523914e-10] [-2.17431690e-09 -6.31671584e-09 -5.11523914e-10] [-2.39707704e-09 -2.39707704e-09 -1.45194056e-26] [ 2.39707704e-09 2.39707704e-09 1.45180823e-26] [ 2.39707704e-09 -2.39707704e-09 -1.45207290e-26] [-2.39707704e-09 2.39707704e-09 1.45197365e-26]] stress = [-9.56700275e-11 -9.56700275e-11 3.33177816e-10 1.38602450e-25 -7.57526122e-47 -2.97416553e-62] energy per atom = -7.63945911744275 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 16:15:57 -91.190025 0.734750 BFGS: 1 16:15:57 -91.223321 0.638014 BFGS: 2 16:15:57 -91.274334 0.289398 BFGS: 3 16:15:57 -91.279405 0.266939 BFGS: 4 16:15:57 -91.311603 0.211010 BFGS: 5 16:15:57 -91.338416 0.251057 BFGS: 6 16:15:57 -91.361525 0.279045 BFGS: 7 16:15:57 -91.383023 0.299791 BFGS: 8 16:15:57 -91.404618 0.315808 BFGS: 9 16:15:57 -91.427132 0.335029 BFGS: 10 16:15:57 -91.450768 0.389498 BFGS: 11 16:15:57 -91.474393 0.410256 BFGS: 12 16:15:57 -91.499323 0.435407 BFGS: 13 16:15:57 -91.525098 0.454304 BFGS: 14 16:15:57 -91.551306 0.459425 BFGS: 15 16:15:57 -91.577802 0.445636 BFGS: 16 16:15:57 -91.605136 0.404473 BFGS: 17 16:15:57 -91.634058 0.313612 BFGS: 18 16:15:57 -91.657693 0.152161 BFGS: 19 16:15:57 -91.665162 0.088135 BFGS: 20 16:15:57 -91.668141 0.078282 BFGS: 21 16:15:57 -91.668400 0.079238 BFGS: 22 16:15:57 -91.668837 0.077216 BFGS: 23 16:15:57 -91.669671 0.069027 BFGS: 24 16:15:57 -91.671142 0.048088 BFGS: 25 16:15:57 -91.672593 0.019748 BFGS: 26 16:15:57 -91.673346 0.014686 BFGS: 27 16:15:57 -91.673484 0.009198 BFGS: 28 16:15:57 -91.673500 0.005806 BFGS: 29 16:15:57 -91.673506 0.003050 BFGS: 30 16:15:57 -91.673509 0.000530 BFGS: 31 16:15:57 -91.673509 0.000150 BFGS: 32 16:15:57 -91.673509 0.000029 BFGS: 33 16:15:57 -91.673509 0.000002 BFGS: 34 16:15:57 -91.673509 0.000000 BFGS: 35 16:15:57 -91.673509 0.000000 BFGS: 36 16:15:57 -91.673509 0.000000 BFGS: 37 16:15:57 -91.673509 0.000000 Minimization converged after 37 steps. Maximum force component: 2.6805445309572395e-09 eV/Angstrom Maximum stress component: 1.5176576003458901e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23620717 0.11688119 0.18415609] [0.76379283 0.88311881 0.68415609] [0.38311881 0.73620717 0.43415609] [0.61688119 0.26379283 0.93415609] [0.26379283 0.61688119 0.06584391] [0.73620717 0.38311881 0.56584391] [0.11688119 0.23620717 0.81584391] [0.88311881 0.76379283 0.31584391] [0.31026869 0.31026869 0. ] [0.68973131 0.68973131 0.5 ] [0.18973131 0.81026869 0.25 ] [0.81026869 0.18973131 0.75 ]] cellpar = Cell([[4.974597151325295, 1.4239866585968416e-36, 1.4426589399930992e-39], [5.428535479655258e-38, 4.974597151325295, 1.9897180795713772e-18], [-1.9724487581136857e-38, 2.796876832525299e-18, 6.710140584655541]]) forces = [[ 1.03354183e-09 2.68054453e-09 1.13333358e-09] [-1.03354183e-09 -2.68054453e-09 1.13333358e-09] [-2.68054453e-09 1.03354183e-09 1.13333358e-09] [ 2.68054453e-09 -1.03354183e-09 1.13333358e-09] [-1.03354183e-09 2.68054453e-09 -1.13333358e-09] [ 1.03354183e-09 -2.68054453e-09 -1.13333358e-09] [ 2.68054453e-09 1.03354183e-09 -1.13333358e-09] [-2.68054453e-09 -1.03354183e-09 -1.13333358e-09] [-2.15497777e-09 -2.15497777e-09 -8.63262128e-28] [ 2.15497777e-09 2.15497777e-09 8.60946280e-28] [ 2.15497777e-09 -2.15497777e-09 -8.64585470e-28] [-2.15497777e-09 2.15497777e-09 8.63923799e-28]] stress = [-1.51765760e-10 -1.51765760e-10 -1.45748511e-10 -1.42256257e-27 3.33400977e-49 3.29129616e-64] energy per atom = -7.63945911744275 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0