element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 14:11:30 -72.958157 0.156945 BFGS: 1 14:11:30 -72.967257 0.130530 BFGS: 2 14:11:30 -72.992800 0.106668 BFGS: 3 14:11:30 -72.994405 0.106706 BFGS: 4 14:11:30 -73.018899 0.101880 BFGS: 5 14:11:30 -73.021193 0.100068 BFGS: 6 14:11:30 -73.023589 0.098903 BFGS: 7 14:11:30 -73.028000 0.097800 BFGS: 8 14:11:30 -73.030973 0.097814 BFGS: 9 14:11:30 -73.033361 0.097765 BFGS: 10 14:11:30 -73.036186 0.096519 BFGS: 11 14:11:30 -73.041459 0.091789 BFGS: 12 14:11:30 -73.048536 0.082175 BFGS: 13 14:11:30 -73.054423 0.071670 BFGS: 14 14:11:30 -73.058953 0.071989 BFGS: 15 14:11:30 -73.061317 0.074051 BFGS: 16 14:11:30 -73.064140 0.067531 BFGS: 17 14:11:30 -73.069049 0.054174 BFGS: 18 14:11:30 -73.074496 0.051913 BFGS: 19 14:11:30 -73.078545 0.055413 BFGS: 20 14:11:31 -73.079791 0.055797 BFGS: 21 14:11:31 -73.080582 0.050550 BFGS: 22 14:11:31 -73.081758 0.038525 BFGS: 23 14:11:31 -73.083258 0.018782 BFGS: 24 14:11:31 -73.084269 0.013790 BFGS: 25 14:11:31 -73.084561 0.012455 BFGS: 26 14:11:31 -73.084612 0.010373 BFGS: 27 14:11:31 -73.084649 0.008967 BFGS: 28 14:11:31 -73.084763 0.009528 BFGS: 29 14:11:31 -73.085007 0.011764 BFGS: 30 14:11:31 -73.085519 0.017311 BFGS: 31 14:11:31 -73.086254 0.022210 BFGS: 32 14:11:31 -73.086840 0.021380 BFGS: 33 14:11:32 -73.087114 0.016251 BFGS: 34 14:11:32 -73.087230 0.016712 BFGS: 35 14:11:32 -73.087292 0.017095 BFGS: 36 14:11:32 -73.087349 0.017297 BFGS: 37 14:11:32 -73.087380 0.017269 BFGS: 38 14:11:32 -73.087405 0.017377 BFGS: 39 14:11:32 -73.087451 0.017999 BFGS: 40 14:11:32 -73.087565 0.018861 BFGS: 41 14:11:32 -73.087849 0.019897 BFGS: 42 14:11:33 -73.088478 0.020564 BFGS: 43 14:11:33 -73.089198 0.020089 BFGS: 44 14:11:33 -73.090010 0.019006 BFGS: 45 14:11:33 -73.090873 0.018034 BFGS: 46 14:11:33 -73.091728 0.015750 BFGS: 47 14:11:33 -73.092498 0.012161 BFGS: 48 14:11:33 -73.093080 0.009749 BFGS: 49 14:11:34 -73.093314 0.009296 BFGS: 50 14:11:34 -73.093323 0.009227 BFGS: 51 14:11:34 -73.093330 0.009136 BFGS: 52 14:11:34 -73.093333 0.009097 BFGS: 53 14:11:34 -73.093354 0.008815 BFGS: 54 14:11:35 -73.093394 0.008284 BFGS: 55 14:11:35 -73.093496 0.006911 BFGS: 56 14:11:35 -73.093676 0.004559 BFGS: 57 14:11:35 -73.093895 0.003738 BFGS: 58 14:11:35 -73.094014 0.001728 BFGS: 59 14:11:35 -73.094038 0.000436 BFGS: 60 14:11:35 -73.094039 0.000047 BFGS: 61 14:11:35 -73.094039 0.000005 BFGS: 62 14:11:35 -73.094039 0.000001 BFGS: 63 14:11:36 -73.094039 0.000000 BFGS: 64 14:11:36 -73.094039 0.000000 Minimization converged after 64 steps. Maximum force component: 6.775039108940577e-09 eV/Angstrom Maximum stress component: 3.286565150158244e-10 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 = [[2.50000000e-01 2.50000000e-01 2.95831980e-36] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.91220853e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.22263878e-01 8.58840431e-17 6.17850564e-37] [1.77736122e-01 5.00000000e-01 5.00000000e-01] [3.22263878e-01 5.00000000e-01 6.33643579e-37] [6.77736122e-01 8.58840431e-17 5.00000000e-01] [1.77736122e-01 8.58840431e-17 0.00000000e+00] [8.22263878e-01 5.00000000e-01 5.00000000e-01] [6.77736122e-01 5.00000000e-01 0.00000000e+00] [3.22263878e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.91705472e-01 2.50000000e-01] [7.50000000e-01 1.08294528e-01 7.50000000e-01] [7.50000000e-01 8.91705472e-01 2.50000000e-01] [2.50000000e-01 6.08294528e-01 7.50000000e-01] [7.50000000e-01 6.08294528e-01 7.50000000e-01] [2.50000000e-01 8.91705472e-01 2.50000000e-01] [2.50000000e-01 1.08294528e-01 7.50000000e-01] [7.50000000e-01 3.91705472e-01 2.50000000e-01] [1.00000000e+00 3.26593225e-01 3.78149006e-01] [1.00000000e+00 1.73406775e-01 8.78149006e-01] [1.00000000e+00 8.26593225e-01 1.21850994e-01] [1.00000000e+00 6.73406775e-01 6.21850994e-01] [5.00000000e-01 8.26593225e-01 3.78149006e-01] [5.00000000e-01 6.73406775e-01 8.78149006e-01] [5.00000000e-01 3.26593225e-01 1.21850994e-01] [5.00000000e-01 1.73406775e-01 6.21850994e-01] [6.69028883e-01 1.35341753e-01 5.93784383e-01] [3.30971117e-01 3.64658247e-01 9.37843829e-02] [3.30971117e-01 6.35341753e-01 9.06215617e-01] [6.69028883e-01 8.64658247e-01 4.06215617e-01] [1.69028883e-01 6.35341753e-01 5.93784383e-01] [8.30971117e-01 8.64658247e-01 9.37843829e-02] [8.30971117e-01 1.35341753e-01 9.06215617e-01] [1.69028883e-01 3.64658247e-01 4.06215617e-01] [3.30971117e-01 8.64658247e-01 4.06215617e-01] [6.69028883e-01 6.35341753e-01 9.06215617e-01] [6.69028883e-01 3.64658247e-01 9.37843829e-02] [3.30971117e-01 1.35341753e-01 5.93784383e-01] [8.30971117e-01 3.64658247e-01 4.06215617e-01] [1.69028883e-01 1.35341753e-01 9.06215617e-01] [1.69028883e-01 8.64658247e-01 9.37843829e-02] [8.30971117e-01 6.35341753e-01 5.93784383e-01]] cellpar = Cell([[9.045196316507527, 2.01310111164775e-37, 0.0], [5.970305711108488e-37, 10.144719598437531, 0.0], [0.0, 0.0, 8.93862624375163]]) forces = [[-5.22612433e-31 -1.25043323e-31 2.20354150e-31] [ 3.34471957e-31 7.44401609e-69 5.50885374e-32] [-1.39363316e-31 -1.56304154e-32 1.65265612e-31] [ 7.35896995e-69 1.25043323e-31 1.10177075e-31] [-2.02076807e-31 1.25043323e-31 0.00000000e+00] [ 1.67235979e-31 -6.25216616e-32 -5.50885374e-32] [-1.11490652e-31 -1.25043323e-31 0.00000000e+00] [ 5.57453262e-31 1.24066935e-68 5.50885374e-32] [-1.95859438e-09 -7.81520770e-33 1.10177075e-31] [ 1.95859438e-09 4.35905246e-47 2.20354150e-31] [-1.95859438e-09 -4.35905246e-47 0.00000000e+00] [ 1.95859438e-09 -1.25043323e-31 2.75442687e-31] [ 1.95859438e-09 4.35905246e-47 -1.10177075e-31] [-1.95859438e-09 -4.35905246e-47 -2.20354150e-31] [ 1.95859438e-09 4.35905246e-47 0.00000000e+00] [-1.95859438e-09 1.25043323e-31 -2.75442687e-31] [ 2.22981305e-31 -1.26391615e-09 0.00000000e+00] [ 2.09044973e-31 1.26391615e-09 -1.99695948e-31] [-7.43831876e-47 -1.26391615e-09 4.40708299e-31] [-3.48408289e-32 1.26391615e-09 0.00000000e+00] [-1.81172310e-31 1.26391615e-09 2.06582015e-32] [-1.39363316e-31 -1.26391615e-09 0.00000000e+00] [ 7.43831876e-47 1.26391615e-09 6.05973912e-31] [-1.11490652e-31 -1.26391615e-09 0.00000000e+00] [-9.11380108e-47 -1.54861344e-09 1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 -1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 -1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 -1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 -1.84398803e-09] [ 4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 6.16785013e-09]] stress = [ 3.28656515e-10 1.06624684e-10 6.66251483e-11 0.00000000e+00 0.00000000e+00 -1.14485879e-47] energy per atom = -1.5227924844911074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0