element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 16:55:20 -966.953879 1.0455 BFGS: 1 16:55:20 -967.560472 0.5657 BFGS: 2 16:55:20 -967.835614 0.4509 BFGS: 3 16:55:21 -967.936844 0.3652 BFGS: 4 16:55:21 -967.986597 0.3012 BFGS: 5 16:55:21 -968.002567 0.2968 BFGS: 6 16:55:22 -968.019483 0.2950 BFGS: 7 16:55:22 -968.034440 0.2914 BFGS: 8 16:55:23 -968.053709 0.2816 BFGS: 9 16:55:23 -968.079713 0.2631 BFGS: 10 16:55:24 -968.106956 0.2428 BFGS: 11 16:55:25 -968.136187 0.2240 BFGS: 12 16:55:25 -968.166508 0.2366 BFGS: 13 16:55:27 -968.197050 0.2420 BFGS: 14 16:55:28 -968.227039 0.2405 BFGS: 15 16:55:29 -968.255782 0.2334 BFGS: 16 16:55:32 -968.282674 0.2211 BFGS: 17 16:55:34 -968.307102 0.2042 BFGS: 18 16:55:37 -968.328529 0.1831 BFGS: 19 16:55:39 -968.346530 0.1580 BFGS: 20 16:55:41 -968.360742 0.1288 BFGS: 21 16:55:43 -968.370880 0.0949 BFGS: 22 16:55:44 -968.376685 0.0553 BFGS: 23 16:55:45 -968.378227 0.0371 BFGS: 24 16:55:46 -968.378848 0.0384 BFGS: 25 16:55:46 -968.380291 0.0367 BFGS: 26 16:55:47 -968.380903 0.0326 BFGS: 27 16:55:48 -968.381431 0.0295 BFGS: 28 16:55:48 -968.381990 0.0248 BFGS: 29 16:55:49 -968.382771 0.0232 BFGS: 30 16:55:50 -968.383444 0.0235 BFGS: 31 16:55:51 -968.383866 0.0248 BFGS: 32 16:55:51 -968.384125 0.0255 BFGS: 33 16:55:53 -968.384366 0.0246 BFGS: 34 16:55:54 -968.384623 0.0223 BFGS: 35 16:55:55 -968.384882 0.0192 BFGS: 36 16:55:56 -968.385128 0.0193 BFGS: 37 16:55:57 -968.385339 0.0189 BFGS: 38 16:55:57 -968.385488 0.0189 BFGS: 39 16:55:58 -968.385583 0.0205 BFGS: 40 16:55:59 -968.385658 0.0215 BFGS: 41 16:56:00 -968.385728 0.0208 BFGS: 42 16:56:02 -968.385783 0.0190 BFGS: 43 16:56:04 -968.385824 0.0169 BFGS: 44 16:56:04 -968.385874 0.0149 BFGS: 45 16:56:05 -968.385965 0.0121 BFGS: 46 16:56:05 -968.386132 0.0152 BFGS: 47 16:56:06 -968.386380 0.0184 BFGS: 48 16:56:08 -968.386639 0.0167 BFGS: 49 16:56:09 -968.386825 0.0120 BFGS: 50 16:56:10 -968.386940 0.0089 BFGS: 51 16:56:11 -968.387021 0.0105 BFGS: 52 16:56:11 -968.387074 0.0094 BFGS: 53 16:56:12 -968.387100 0.0065 BFGS: 54 16:56:13 -968.387111 0.0037 BFGS: 55 16:56:14 -968.387115 0.0031 BFGS: 56 16:56:15 -968.387118 0.0028 BFGS: 57 16:56:16 -968.387119 0.0025 BFGS: 58 16:56:18 -968.387121 0.0023 BFGS: 59 16:56:19 -968.387126 0.0020 BFGS: 60 16:56:20 -968.387133 0.0027 BFGS: 61 16:56:20 -968.387144 0.0031 BFGS: 62 16:56:21 -968.387154 0.0026 BFGS: 63 16:56:22 -968.387161 0.0021 BFGS: 64 16:56:23 -968.387165 0.0013 BFGS: 65 16:56:23 -968.387166 0.0011 BFGS: 66 16:56:24 -968.387167 0.0010 BFGS: 67 16:56:24 -968.387167 0.0010 BFGS: 68 16:56:24 -968.387167 0.0010 BFGS: 69 16:56:25 -968.387167 0.0010 BFGS: 70 16:56:25 -968.387167 0.0010 BFGS: 71 16:56:26 -968.387168 0.0010 BFGS: 72 16:56:26 -968.387169 0.0014 BFGS: 73 16:56:27 -968.387170 0.0017 BFGS: 74 16:56:27 -968.387172 0.0016 BFGS: 75 16:56:27 -968.387174 0.0009 BFGS: 76 16:56:28 -968.387174 0.0002 BFGS: 77 16:56:29 -968.387174 0.0000 BFGS: 78 16:56:29 -968.387174 0.0000 BFGS: 79 16:56:30 -968.387174 0.0000 BFGS: 80 16:56:30 -968.387174 0.0000 BFGS: 81 16:56:31 -968.387174 0.0000 BFGS: 82 16:56:31 -968.387174 0.0000 BFGS: 83 16:56:32 -968.387174 0.0000 BFGS: 84 16:56:32 -968.387174 0.0000 BFGS: 85 16:56:32 -968.387174 0.0000 Minimization converged after 85 steps. Maximum force component: 6.657540090179368e-09 eV/Angstrom Maximum stress component: 2.78094156252919e-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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.80157843e-01 0.00000000e+00 0.00000000e+00] [7.19842157e-01 0.00000000e+00 1.00000000e+00] [7.80157843e-01 5.00000000e-01 5.00000000e-01] [2.19842157e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.52285255e-01 1.00000000e+00] [1.00000000e+00 7.47714745e-01 1.00000000e+00] [5.00000000e-01 7.52285255e-01 5.00000000e-01] [5.00000000e-01 2.47714745e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.01086929e-01 6.73245560e-01] [1.00000000e+00 2.98913071e-01 6.73245560e-01] [1.00000000e+00 7.01086929e-01 3.26754440e-01] [1.00000000e+00 2.98913071e-01 3.26754440e-01] [5.00000000e-01 2.01086929e-01 1.73245560e-01] [5.00000000e-01 7.98913071e-01 1.73245560e-01] [5.00000000e-01 2.01086929e-01 8.26754440e-01] [5.00000000e-01 7.98913071e-01 8.26754440e-01] [7.15597804e-01 6.57644771e-01 1.00000000e+00] [2.84402196e-01 3.42355229e-01 1.00000000e+00] [2.84402196e-01 6.57644771e-01 1.00000000e+00] [7.15597804e-01 3.42355229e-01 1.00000000e+00] [2.15597804e-01 1.57644771e-01 5.00000000e-01] [7.84402196e-01 8.42355229e-01 5.00000000e-01] [7.84402196e-01 1.57644771e-01 5.00000000e-01] [2.15597804e-01 8.42355229e-01 5.00000000e-01] [4.08453440e-01 1.01331385e-01 1.00000000e+00] [5.91546560e-01 8.98668615e-01 1.00000000e+00] [5.91546560e-01 1.01331385e-01 1.00000000e+00] [4.08453440e-01 8.98668615e-01 1.00000000e+00] [9.08453440e-01 6.01331385e-01 5.00000000e-01] [9.15465602e-02 3.98668615e-01 5.00000000e-01] [9.15465602e-02 6.01331385e-01 5.00000000e-01] [9.08453440e-01 3.98668615e-01 5.00000000e-01] [5.91273243e-01 6.81760585e-01 7.47565271e-01] [4.08726757e-01 3.18239415e-01 7.47565271e-01] [4.08726757e-01 6.81760585e-01 2.52434729e-01] [5.91273243e-01 3.18239415e-01 2.52434729e-01] [9.12732429e-02 1.81760585e-01 2.47565271e-01] [9.08726757e-01 8.18239415e-01 2.47565271e-01] [9.08726757e-01 1.81760585e-01 7.52434729e-01] [9.12732429e-02 8.18239415e-01 7.52434729e-01] [4.08726757e-01 3.18239415e-01 2.52434729e-01] [5.91273243e-01 6.81760585e-01 2.52434729e-01] [5.91273243e-01 3.18239415e-01 7.47565271e-01] [4.08726757e-01 6.81760585e-01 7.47565271e-01] [9.08726757e-01 8.18239415e-01 7.52434729e-01] [9.12732429e-02 1.81760585e-01 7.52434729e-01] [9.12732429e-02 8.18239415e-01 2.47565271e-01] [9.08726757e-01 1.81760585e-01 2.47565271e-01] [2.50385667e-01 1.15989980e-01 1.74926336e-01] [7.49614333e-01 8.84010020e-01 1.74926336e-01] [7.49614333e-01 1.15989980e-01 8.25073664e-01] [2.50385667e-01 8.84010020e-01 8.25073664e-01] [7.50385667e-01 6.15989980e-01 6.74926336e-01] [2.49614333e-01 3.84010020e-01 6.74926336e-01] [2.49614333e-01 6.15989980e-01 3.25073664e-01] [7.50385667e-01 3.84010020e-01 3.25073664e-01] [7.49614333e-01 8.84010020e-01 8.25073664e-01] [2.50385667e-01 1.15989980e-01 8.25073664e-01] [2.50385667e-01 8.84010020e-01 1.74926336e-01] [7.49614333e-01 1.15989980e-01 1.74926336e-01] [2.49614333e-01 3.84010020e-01 3.25073664e-01] [7.50385667e-01 6.15989980e-01 3.25073664e-01] [7.50385667e-01 3.84010020e-01 6.74926336e-01] [2.49614333e-01 6.15989980e-01 6.74926336e-01] [1.00000000e+00 6.50956946e-01 5.00000000e-01] [1.00000000e+00 3.49043054e-01 5.00000000e-01] [5.00000000e-01 1.50956946e-01 1.00000000e+00] [5.00000000e-01 8.49043054e-01 1.00000000e+00] [1.00000000e+00 2.28897112e-01 2.05383283e-01] [1.00000000e+00 7.71102888e-01 2.05383283e-01] [0.00000000e+00 2.28897112e-01 7.94616717e-01] [1.62835220e-32 7.71102888e-01 7.94616717e-01] [5.00000000e-01 7.28897112e-01 7.05383283e-01] [5.00000000e-01 2.71102888e-01 7.05383283e-01] [5.00000000e-01 7.28897112e-01 2.94616717e-01] [5.00000000e-01 2.71102888e-01 2.94616717e-01] [2.98050049e-01 8.31132836e-02 1.00000000e+00] [7.01949951e-01 9.16886716e-01 1.00000000e+00] [7.01949951e-01 8.31132836e-02 1.00000000e+00] [2.98050049e-01 9.16886716e-01 1.00000000e+00] [7.98050049e-01 5.83113284e-01 5.00000000e-01] [2.01949951e-01 4.16886716e-01 5.00000000e-01] [2.01949951e-01 5.83113284e-01 5.00000000e-01] [7.98050049e-01 4.16886716e-01 5.00000000e-01] [2.01300474e-01 1.75489915e-01 2.93506344e-01] [7.98699526e-01 8.24510085e-01 2.93506344e-01] [7.98699526e-01 1.75489915e-01 7.06493656e-01] [2.01300474e-01 8.24510085e-01 7.06493656e-01] [7.01300474e-01 6.75489915e-01 7.93506344e-01] [2.98699526e-01 3.24510085e-01 7.93506344e-01] [2.98699526e-01 6.75489915e-01 2.06493656e-01] [7.01300474e-01 3.24510085e-01 2.06493656e-01] [7.98699526e-01 8.24510085e-01 7.06493656e-01] [2.01300474e-01 1.75489915e-01 7.06493656e-01] [2.01300474e-01 8.24510085e-01 2.93506344e-01] [7.98699526e-01 1.75489915e-01 2.93506344e-01] [2.98699526e-01 3.24510085e-01 2.06493656e-01] [7.01300474e-01 6.75489915e-01 2.06493656e-01] [7.01300474e-01 3.24510085e-01 7.93506344e-01] [2.98699526e-01 6.75489915e-01 7.93506344e-01]] cellpar = Cell([[14.212037089277281, 1.5711030853291072e-30, 1.8577156279646993e-16], [-6.958759248223578e-31, 18.990668118295794, 1.660829497048055e-16], [3.93762272501578e-31, 2.073538290606018e-17, 7.519289088947091]]) forces = [[ 1.92958110e-09 2.13310083e-40 2.52223495e-26] [-1.92958110e-09 -2.13310083e-40 -2.52223379e-26] [ 1.92958110e-09 2.13310083e-40 2.52223727e-26] [-1.92958110e-09 -2.13310083e-40 -2.52223727e-26] [-2.43952548e-40 6.65754009e-09 5.82235385e-26] [ 2.43952548e-40 -6.65754009e-09 -5.82235385e-26] [-2.43952548e-40 6.65754009e-09 5.82235385e-26] [ 2.43952548e-40 -6.65754009e-09 -5.82235385e-26] [ 1.68169807e-29 -1.12357467e-29 -2.96583660e-30] [-2.86190859e-61 1.31083712e-29 3.70729575e-30] [-5.60566022e-30 7.49049782e-30 1.48291830e-30] [ 9.10919786e-30 1.21720590e-29 -5.83899080e-30] [-2.80283011e-29 -5.61787337e-30 7.41459150e-31] [-2.80283011e-29 1.49809956e-29 -1.48291830e-30] [-7.00707528e-30 1.40446834e-29 -9.26823937e-31] [ 1.12113204e-29 -1.49809956e-29 4.44875490e-30] [ 1.23808277e-40 -2.70585475e-09 4.70860234e-10] [-7.44932434e-41 2.70585475e-09 4.70860234e-10] [ 7.44932434e-41 -2.70585475e-09 -4.70860234e-10] [-1.23808277e-40 2.70585475e-09 -4.70860234e-10] [-4.37942204e-32 -2.70585475e-09 4.70860234e-10] [ 1.09485550e-32 2.70585475e-09 4.70860234e-10] [ 7.44932434e-41 -2.70585475e-09 -4.70860234e-10] [ 2.18971101e-32 2.70585475e-09 -4.70860234e-10] [-2.52942053e-09 1.51027794e-09 -1.98560998e-26] [ 2.52942053e-09 -1.51027794e-09 1.98542461e-26] [ 2.52942053e-09 1.51027794e-09 4.62701567e-26] [-2.52942053e-09 -1.51027794e-09 -4.62697859e-26] [-2.52942053e-09 1.51027794e-09 -1.98579534e-26] [ 2.52942053e-09 -1.51027794e-09 1.98549876e-26] [ 2.52942053e-09 1.51027794e-09 4.62683030e-26] [-2.52942053e-09 -1.51027794e-09 -4.62683030e-26] [-4.47912606e-09 -3.85858338e-10 -6.19227106e-26] [ 4.47912606e-09 3.85858338e-10 6.19228959e-26] [ 4.47912606e-09 -3.85858338e-10 5.51736599e-26] [-4.47912606e-09 3.85858338e-10 -5.51738452e-26] [-4.47912606e-09 -3.85858338e-10 -6.19226179e-26] [ 4.47912606e-09 3.85858338e-10 6.19228959e-26] [ 4.47912606e-09 -3.85858338e-10 5.51736483e-26] [-4.47912606e-09 3.85858338e-10 -5.51740306e-26] [ 6.54003461e-10 -1.18520688e-09 1.11024343e-09] [-6.54003461e-10 1.18520688e-09 1.11024343e-09] [-6.54003461e-10 -1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 -1.18520688e-09 1.11024343e-09] [-6.54003461e-10 1.18520688e-09 1.11024343e-09] [-6.54003461e-10 -1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 1.18520688e-09 -1.11024343e-09] [-6.54003461e-10 1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 -1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 1.18520688e-09 1.11024343e-09] [-6.54003461e-10 -1.18520688e-09 1.11024343e-09] [-6.54003461e-10 1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 -1.18520688e-09 -1.11024343e-09] [ 6.54003461e-10 1.18520688e-09 1.11024343e-09] [-6.54003461e-10 -1.18520688e-09 1.11024343e-09] [ 4.45250444e-10 1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 -1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 -1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 -1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 -1.13410902e-09 2.61213753e-09] [-4.45250444e-10 -1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 -1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 -1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 1.13410902e-09 2.61213753e-09] [ 4.45250444e-10 -1.13410902e-09 -2.61213753e-09] [-4.45250444e-10 1.13410902e-09 -2.61213753e-09] [ 6.05433330e-41 -1.65224619e-09 -1.44489829e-26] [-6.05433330e-41 1.65224619e-09 1.44499476e-26] [ 6.05433330e-41 -1.65224619e-09 -1.44489829e-26] [-6.05433330e-41 1.65224619e-09 1.44497244e-26] [ 2.08957842e-40 -4.35118656e-09 9.45579388e-10] [-1.09923616e-40 4.35118656e-09 9.45579388e-10] [-1.40141506e-30 -4.35118656e-09 -9.45579388e-10] [-2.10212258e-30 4.35118656e-09 -9.45579388e-10] [ 2.08957842e-40 -4.35118656e-09 9.45579388e-10] [-1.09923616e-40 4.35118656e-09 9.45579388e-10] [-1.40141506e-30 -4.35118656e-09 -9.45579388e-10] [-2.10212258e-30 4.35118656e-09 -9.45579388e-10] [-1.35733676e-09 -3.09556498e-10 -2.04502931e-26] [ 1.35733676e-09 3.09556498e-10 2.04502931e-26] [ 1.35733676e-09 -3.09556498e-10 1.50350970e-26] [-1.35733676e-09 3.09556498e-10 -1.50358384e-26] [-1.35733676e-09 -3.09556498e-10 -2.04525175e-26] [ 1.35733676e-09 3.09556498e-10 2.04495517e-26] [ 1.35733676e-09 -3.09556498e-10 1.50350970e-26] [-1.35733676e-09 3.09556498e-10 -1.50350970e-26] [ 5.56401335e-09 2.86048804e-10 6.65718549e-12] [-5.56401335e-09 -2.86048804e-10 6.65718549e-12] [-5.56401335e-09 2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 -2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 2.86048804e-10 6.65718549e-12] [-5.56401335e-09 -2.86048804e-10 6.65718549e-12] [-5.56401335e-09 2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 -2.86048804e-10 -6.65718549e-12] [-5.56401335e-09 -2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 -2.86048804e-10 6.65718549e-12] [-5.56401335e-09 2.86048804e-10 6.65718549e-12] [-5.56401335e-09 -2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 2.86048804e-10 -6.65718549e-12] [ 5.56401335e-09 -2.86048804e-10 6.65718549e-12] [-5.56401335e-09 2.86048804e-10 6.65718549e-12]] stress = [-3.33819283e-12 -2.78094156e-11 -2.60565913e-11 3.43625689e-27 -2.07147192e-43 1.69717507e-42] energy per atom = -8.966547911508334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0