element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', '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: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] 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. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 15:02:26 -964.923380 1.153889 BFGS: 1 15:02:26 -965.583068 0.662512 BFGS: 2 15:02:26 -965.889966 0.495840 BFGS: 3 15:02:26 -965.998274 0.353713 BFGS: 4 15:02:26 -966.043226 0.285882 BFGS: 5 15:02:26 -966.060892 0.280343 BFGS: 6 15:02:27 -966.079579 0.272213 BFGS: 7 15:02:27 -966.093943 0.274681 BFGS: 8 15:02:27 -966.111516 0.273840 BFGS: 9 15:02:27 -966.136498 0.267820 BFGS: 10 15:02:27 -966.164179 0.256572 BFGS: 11 15:02:27 -966.193305 0.244329 BFGS: 12 15:02:27 -966.222739 0.259430 BFGS: 13 15:02:27 -966.251116 0.264392 BFGS: 14 15:02:28 -966.277119 0.252973 BFGS: 15 15:02:28 -966.299719 0.229222 BFGS: 16 15:02:28 -966.318324 0.195704 BFGS: 17 15:02:28 -966.332773 0.173317 BFGS: 18 15:02:28 -966.343412 0.163621 BFGS: 19 15:02:28 -966.351341 0.155075 BFGS: 20 15:02:29 -966.358712 0.147499 BFGS: 21 15:02:29 -966.367963 0.141323 BFGS: 22 15:02:29 -966.380349 0.135755 BFGS: 23 15:02:29 -966.395466 0.130567 BFGS: 24 15:02:29 -966.407999 0.124568 BFGS: 25 15:02:30 -966.412701 0.121376 BFGS: 26 15:02:30 -966.417705 0.112967 BFGS: 27 15:02:30 -966.421969 0.101339 BFGS: 28 15:02:31 -966.427093 0.079039 BFGS: 29 15:02:31 -966.430164 0.062398 BFGS: 30 15:02:31 -966.431552 0.053459 BFGS: 31 15:02:31 -966.432362 0.052010 BFGS: 32 15:02:32 -966.433271 0.050587 BFGS: 33 15:02:32 -966.434133 0.049169 BFGS: 34 15:02:32 -966.434602 0.049785 BFGS: 35 15:02:32 -966.434872 0.050305 BFGS: 36 15:02:33 -966.435214 0.050843 BFGS: 37 15:02:33 -966.435909 0.051476 BFGS: 38 15:02:34 -966.437361 0.071111 BFGS: 39 15:02:34 -966.439381 0.087643 BFGS: 40 15:02:35 -966.441727 0.093985 BFGS: 41 15:02:35 -966.444325 0.092826 BFGS: 42 15:02:36 -966.447014 0.085551 BFGS: 43 15:02:36 -966.449604 0.072999 BFGS: 44 15:02:36 -966.451879 0.055578 BFGS: 45 15:02:37 -966.453601 0.033139 BFGS: 46 15:02:37 -966.454433 0.018972 BFGS: 47 15:02:37 -966.454616 0.014133 BFGS: 48 15:02:38 -966.454834 0.006567 BFGS: 49 15:02:38 -966.454864 0.007165 BFGS: 50 15:02:38 -966.454886 0.007798 BFGS: 51 15:02:39 -966.454904 0.008020 BFGS: 52 15:02:39 -966.454926 0.007846 BFGS: 53 15:02:39 -966.454954 0.009231 BFGS: 54 15:02:40 -966.454997 0.011634 BFGS: 55 15:02:40 -966.455053 0.011952 BFGS: 56 15:02:40 -966.455107 0.008949 BFGS: 57 15:02:41 -966.455142 0.004203 BFGS: 58 15:02:41 -966.455157 0.003286 BFGS: 59 15:02:41 -966.455164 0.002690 BFGS: 60 15:02:42 -966.455167 0.002746 BFGS: 61 15:02:42 -966.455168 0.002646 BFGS: 62 15:02:42 -966.455169 0.002511 BFGS: 63 15:02:43 -966.455169 0.002490 BFGS: 64 15:02:43 -966.455170 0.002481 BFGS: 65 15:02:44 -966.455172 0.002381 BFGS: 66 15:02:44 -966.455177 0.002093 BFGS: 67 15:02:45 -966.455186 0.001477 BFGS: 68 15:02:45 -966.455197 0.001216 BFGS: 69 15:02:46 -966.455205 0.000624 BFGS: 70 15:02:46 -966.455207 0.000210 BFGS: 71 15:02:46 -966.455207 0.000121 BFGS: 72 15:02:47 -966.455207 0.000071 BFGS: 73 15:02:47 -966.455207 0.000040 BFGS: 74 15:02:48 -966.455207 0.000011 BFGS: 75 15:02:48 -966.455207 0.000003 BFGS: 76 15:02:49 -966.455207 0.000001 BFGS: 77 15:02:49 -966.455207 0.000000 BFGS: 78 15:02:50 -966.455207 0.000000 BFGS: 79 15:02:50 -966.455207 0.000000 BFGS: 80 15:02:50 -966.455207 0.000000 Minimization converged after 80 steps. Maximum force component: 7.70617055584344e-09 eV/Angstrom Maximum stress component: 1.0390981709966446e-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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.61942823e-01 2.50000000e-01] [3.29138418e-37 7.38057177e-01 7.50000000e-01] [5.00000000e-01 7.61942823e-01 2.50000000e-01] [5.00000000e-01 2.38057177e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.39149111e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.11543461e-36] [0.00000000e+00 6.57027533e-01 4.58742331e-01] [0.00000000e+00 3.42972467e-01 9.58742331e-01] [0.00000000e+00 6.57027533e-01 4.12576689e-02] [2.47221156e-37 3.42972467e-01 5.41257669e-01] [5.00000000e-01 1.57027533e-01 4.58742331e-01] [5.00000000e-01 8.42972467e-01 9.58742331e-01] [5.00000000e-01 1.57027533e-01 4.12576689e-02] [5.00000000e-01 8.42972467e-01 5.41257669e-01] [0.00000000e+00 9.10208851e-01 3.43204240e-01] [4.62116217e-37 8.97911492e-02 8.43204240e-01] [4.20663970e-38 9.10208851e-01 1.56795760e-01] [0.00000000e+00 8.97911492e-02 6.56795760e-01] [5.00000000e-01 4.10208851e-01 3.43204240e-01] [5.00000000e-01 5.89791149e-01 8.43204240e-01] [5.00000000e-01 4.10208851e-01 1.56795760e-01] [5.00000000e-01 5.89791149e-01 6.56795760e-01] [6.70971707e-01 3.06124139e-01 2.50000000e-01] [3.29028293e-01 6.93875861e-01 7.50000000e-01] [3.29028293e-01 3.06124139e-01 2.50000000e-01] [6.70971707e-01 6.93875861e-01 7.50000000e-01] [1.70971707e-01 8.06124139e-01 2.50000000e-01] [8.29028293e-01 1.93875861e-01 7.50000000e-01] [8.29028293e-01 8.06124139e-01 2.50000000e-01] [1.70971707e-01 1.93875861e-01 7.50000000e-01] [7.60313777e-01 1.85337142e-01 3.40188565e-01] [2.39686223e-01 8.14662858e-01 8.40188565e-01] [2.39686223e-01 1.85337142e-01 1.59811435e-01] [7.60313777e-01 8.14662858e-01 6.59811435e-01] [2.60313777e-01 6.85337142e-01 3.40188565e-01] [7.39686223e-01 3.14662858e-01 8.40188565e-01] [7.39686223e-01 6.85337142e-01 1.59811435e-01] [2.60313777e-01 3.14662858e-01 6.59811435e-01] [2.39686223e-01 8.14662858e-01 6.59811435e-01] [7.60313777e-01 1.85337142e-01 1.59811435e-01] [7.60313777e-01 8.14662858e-01 8.40188565e-01] [2.39686223e-01 1.85337142e-01 3.40188565e-01] [7.39686223e-01 3.14662858e-01 6.59811435e-01] [2.60313777e-01 6.85337142e-01 1.59811435e-01] [2.60313777e-01 3.14662858e-01 8.40188565e-01] [7.39686223e-01 6.85337142e-01 3.40188565e-01] [8.23021104e-01 1.16328027e-01 5.01724844e-01] [1.76978896e-01 8.83671973e-01 1.72484377e-03] [1.76978896e-01 1.16328027e-01 9.98275156e-01] [8.23021104e-01 8.83671973e-01 4.98275156e-01] [3.23021104e-01 6.16328027e-01 5.01724844e-01] [6.76978896e-01 3.83671973e-01 1.72484377e-03] [6.76978896e-01 6.16328027e-01 9.98275156e-01] [3.23021104e-01 3.83671973e-01 4.98275156e-01] [1.76978896e-01 8.83671973e-01 4.98275156e-01] [8.23021104e-01 1.16328027e-01 9.98275156e-01] [8.23021104e-01 8.83671973e-01 1.72484377e-03] [1.76978896e-01 1.16328027e-01 5.01724844e-01] [6.76978896e-01 3.83671973e-01 4.98275156e-01] [3.23021104e-01 6.16328027e-01 9.98275156e-01] [3.23021104e-01 3.83671973e-01 1.72484377e-03] [6.76978896e-01 6.16328027e-01 5.01724844e-01] [0.00000000e+00 8.59215912e-01 2.50000000e-01] [0.00000000e+00 1.40784088e-01 7.50000000e-01] [5.00000000e-01 3.59215912e-01 2.50000000e-01] [5.00000000e-01 6.40784088e-01 7.50000000e-01] [0.00000000e+00 9.20407376e-01 4.57838168e-01] [2.72574927e-37 7.95926238e-02 9.57838168e-01] [0.00000000e+00 9.20407376e-01 4.21618323e-02] [3.28128228e-37 7.95926238e-02 5.42161832e-01] [5.00000000e-01 4.20407376e-01 4.57838168e-01] [5.00000000e-01 5.79592624e-01 9.57838168e-01] [5.00000000e-01 4.20407376e-01 4.21618323e-02] [5.00000000e-01 5.79592624e-01 5.42161832e-01] [7.96480841e-01 2.35844102e-01 2.50000000e-01] [2.03519159e-01 7.64155898e-01 7.50000000e-01] [2.03519159e-01 2.35844102e-01 2.50000000e-01] [7.96480841e-01 7.64155898e-01 7.50000000e-01] [2.96480841e-01 7.35844102e-01 2.50000000e-01] [7.03519159e-01 2.64155898e-01 7.50000000e-01] [7.03519159e-01 7.35844102e-01 2.50000000e-01] [2.96480841e-01 2.64155898e-01 7.50000000e-01] [7.07019406e-01 1.75754762e-01 4.49506098e-01] [2.92980594e-01 8.24245238e-01 9.49506098e-01] [2.92980594e-01 1.75754762e-01 5.04939019e-02] [7.07019406e-01 8.24245238e-01 5.50493902e-01] [2.07019406e-01 6.75754762e-01 4.49506098e-01] [7.92980594e-01 3.24245238e-01 9.49506098e-01] [7.92980594e-01 6.75754762e-01 5.04939019e-02] [2.07019406e-01 3.24245238e-01 5.50493902e-01] [2.92980594e-01 8.24245238e-01 5.50493902e-01] [7.07019406e-01 1.75754762e-01 5.04939019e-02] [7.07019406e-01 8.24245238e-01 9.49506098e-01] [2.92980594e-01 1.75754762e-01 4.49506098e-01] [7.92980594e-01 3.24245238e-01 5.50493902e-01] [2.07019406e-01 6.75754762e-01 5.04939019e-02] [2.07019406e-01 3.24245238e-01 9.49506098e-01] [7.92980594e-01 6.75754762e-01 4.49506098e-01]] cellpar = Cell([[7.5222554335897724, -1.8942597964380014e-37, 0.0], [2.651969136891902e-36, 18.78729929052893, 0.0], [0.0, 0.0, 14.071528568792479]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.41751654e-31 -7.70617056e-09 -4.33612452e-32] [-1.48350331e-30 7.70617056e-09 4.33612452e-32] [ 7.41751654e-31 -7.70617056e-09 -4.33612452e-32] [-1.48350331e-30 7.70617056e-09 3.25209339e-32] [-5.23008693e-67 -3.70514148e-30 -2.77511969e-30] [-5.23008693e-67 -3.70514148e-30 -2.77511969e-30] [ 6.49032697e-31 9.26285370e-31 4.16267954e-30] [-9.27189567e-31 -7.41028296e-30 4.16267954e-30] [ 1.85437913e-30 -3.70514148e-30 0.00000000e+00] [-5.74857532e-30 -1.11154244e-29 5.55023938e-30] [ 2.22525496e-30 -2.03782781e-29 -2.77511969e-30] [-3.70875827e-30 7.41028296e-30 2.77511969e-30] [-3.85295039e-46 -2.72953901e-09 2.50621019e-09] [ 3.85295039e-46 2.72953901e-09 2.50621019e-09] [-3.85295039e-46 -2.72953901e-09 -2.50621019e-09] [ 3.85295039e-46 2.72953901e-09 -2.50621019e-09] [-3.85295039e-46 -2.72953901e-09 2.50621019e-09] [ 3.85295039e-46 2.72953901e-09 2.50621019e-09] [-3.85295039e-46 -2.72953901e-09 -2.50621019e-09] [-3.70875827e-31 2.72953901e-09 -2.50621019e-09] [ 2.31797392e-32 3.03715379e-09 -2.83879818e-09] [-2.31797392e-32 -3.03715379e-09 -2.83879818e-09] [ 4.28717188e-46 3.03715379e-09 2.83879818e-09] [-4.28717188e-46 -3.03715379e-09 2.83879818e-09] [ 4.28717188e-46 3.03715379e-09 -2.83879818e-09] [-4.28717188e-46 -3.03715379e-09 -2.83879818e-09] [ 4.28717188e-46 3.03715379e-09 2.83879818e-09] [-4.28717188e-46 -3.03715379e-09 2.83879818e-09] [-6.40727591e-10 -7.76962632e-10 2.16806226e-32] [ 6.40727591e-10 7.76962632e-10 -1.08403113e-32] [ 6.40727591e-10 -7.76962632e-10 0.00000000e+00] [-6.40727591e-10 7.76962632e-10 -2.16806226e-32] [-6.40727591e-10 -7.76962632e-10 0.00000000e+00] [ 6.40727591e-10 7.76962632e-10 -1.08403113e-32] [ 6.40727591e-10 -7.76962632e-10 1.08403113e-32] [-6.40727591e-10 7.76962632e-10 -5.42015565e-32] [ 2.42581579e-09 1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 -1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 -1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 -1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 -1.57587103e-09 1.36771276e-09] [-2.42581579e-09 -1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 -1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 -1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 1.57587103e-09 1.36771276e-09] [ 2.42581579e-09 -1.57587103e-09 -1.36771276e-09] [-2.42581579e-09 1.57587103e-09 -1.36771276e-09] [-3.02500091e-09 -3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 -3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 -3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 -3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 3.20198732e-10 -9.38419080e-12] [ 3.02500091e-09 3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 -3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 -3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 -3.20198732e-10 -9.38419080e-12] [-3.02500091e-09 3.20198732e-10 9.38419080e-12] [ 3.02500091e-09 -3.20198732e-10 9.38419080e-12] [-3.11613670e-46 -2.20755936e-09 0.00000000e+00] [ 3.11613670e-46 2.20755936e-09 0.00000000e+00] [-3.11613670e-46 -2.20755936e-09 0.00000000e+00] [ 3.11613670e-46 2.20755936e-09 0.00000000e+00] [ 1.85437913e-31 -3.11739926e-09 -1.40941933e-09] [ 4.40044442e-46 3.11739926e-09 -1.40941933e-09] [-4.40044442e-46 -3.11739926e-09 1.40941933e-09] [ 3.70875827e-31 3.11739926e-09 1.40941933e-09] [-4.40044442e-46 -3.11739926e-09 -1.40941933e-09] [ 4.40044442e-46 3.11739926e-09 -1.40941933e-09] [-4.40044442e-46 -3.11739926e-09 1.40941933e-09] [ 4.40044442e-46 3.11739926e-09 1.40941933e-09] [-2.27466351e-10 2.49499579e-09 0.00000000e+00] [ 2.27466351e-10 -2.49499579e-09 0.00000000e+00] [ 2.27466351e-10 2.49499579e-09 0.00000000e+00] [-2.27466351e-10 -2.49499579e-09 0.00000000e+00] [-2.27466351e-10 2.49499579e-09 0.00000000e+00] [ 2.27466351e-10 -2.49499579e-09 0.00000000e+00] [ 2.27466351e-10 2.49499579e-09 0.00000000e+00] [-2.27466351e-10 -2.49499579e-09 0.00000000e+00] [-1.19038070e-09 1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 -1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 1.01771146e-09 4.15024866e-09] [-1.19038070e-09 -1.01771146e-09 4.15024866e-09] [-1.19038070e-09 1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 -1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 1.01771146e-09 4.15024866e-09] [-1.19038070e-09 -1.01771146e-09 4.15024866e-09] [ 1.19038070e-09 -1.01771146e-09 4.15024866e-09] [-1.19038070e-09 1.01771146e-09 4.15024866e-09] [-1.19038070e-09 -1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 -1.01771146e-09 4.15024866e-09] [-1.19038070e-09 1.01771146e-09 4.15024866e-09] [-1.19038070e-09 -1.01771146e-09 -4.15024866e-09] [ 1.19038070e-09 1.01771146e-09 -4.15024866e-09]] stress = [-1.03909817e-10 -2.03477831e-11 -6.19289554e-12 0.00000000e+00 0.00000000e+00 -6.97747061e-34] energy per atom = -8.948659325985833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0