element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 18:44:50 -68.038234 1.7442 BFGS: 1 18:44:50 -69.167670 1.4227 BFGS: 2 18:44:50 -70.388608 0.7647 BFGS: 3 18:44:50 -70.635268 0.3928 BFGS: 4 18:44:50 -70.708850 0.3646 BFGS: 5 18:44:50 -70.830354 0.2321 BFGS: 6 18:44:50 -70.844004 0.2134 BFGS: 7 18:44:50 -70.867298 0.1662 BFGS: 8 18:44:50 -70.891602 0.2125 BFGS: 9 18:44:50 -70.917914 0.2086 BFGS: 10 18:44:50 -70.932928 0.1486 BFGS: 11 18:44:50 -70.941633 0.1305 BFGS: 12 18:44:50 -70.947706 0.0885 BFGS: 13 18:44:51 -70.953837 0.0806 BFGS: 14 18:44:51 -70.957848 0.0927 BFGS: 15 18:44:51 -70.960358 0.1008 BFGS: 16 18:44:51 -70.962773 0.1058 BFGS: 17 18:44:51 -70.965923 0.1080 BFGS: 18 18:44:51 -70.969801 0.1067 BFGS: 19 18:44:51 -70.974884 0.1073 BFGS: 20 18:44:51 -70.982283 0.1492 BFGS: 21 18:44:51 -70.991654 0.1537 BFGS: 22 18:44:51 -71.000082 0.1074 BFGS: 23 18:44:51 -71.004737 0.1098 BFGS: 24 18:44:51 -71.006736 0.1150 BFGS: 25 18:44:51 -71.008575 0.1190 BFGS: 26 18:44:51 -71.011014 0.1218 BFGS: 27 18:44:51 -71.014381 0.1223 BFGS: 28 18:44:51 -71.017838 0.1189 BFGS: 29 18:44:51 -71.021261 0.1128 BFGS: 30 18:44:51 -71.025269 0.1061 BFGS: 31 18:44:51 -71.029848 0.1004 BFGS: 32 18:44:51 -71.034877 0.0971 BFGS: 33 18:44:51 -71.040160 0.0989 BFGS: 34 18:44:51 -71.045505 0.0976 BFGS: 35 18:44:51 -71.050752 0.0940 BFGS: 36 18:44:51 -71.055785 0.0885 BFGS: 37 18:44:51 -71.060498 0.0818 BFGS: 38 18:44:51 -71.064873 0.0763 BFGS: 39 18:44:51 -71.068867 0.0750 BFGS: 40 18:44:51 -71.072496 0.0803 BFGS: 41 18:44:51 -71.075807 0.0840 BFGS: 42 18:44:51 -71.078874 0.0860 BFGS: 43 18:44:51 -71.081733 0.0862 BFGS: 44 18:44:51 -71.084437 0.0844 BFGS: 45 18:44:51 -71.087031 0.0806 BFGS: 46 18:44:51 -71.089565 0.0746 BFGS: 47 18:44:51 -71.092069 0.0661 BFGS: 48 18:44:51 -71.094560 0.0624 BFGS: 49 18:44:51 -71.097028 0.0576 BFGS: 50 18:44:51 -71.099336 0.0414 BFGS: 51 18:44:51 -71.100211 0.0262 BFGS: 52 18:44:51 -71.100863 0.0159 BFGS: 53 18:44:51 -71.100968 0.0147 BFGS: 54 18:44:51 -71.100993 0.0146 BFGS: 55 18:44:51 -71.101020 0.0147 BFGS: 56 18:44:51 -71.101072 0.0148 BFGS: 57 18:44:51 -71.101145 0.0148 BFGS: 58 18:44:51 -71.101252 0.0157 BFGS: 59 18:44:51 -71.101423 0.0220 BFGS: 60 18:44:51 -71.101750 0.0287 BFGS: 61 18:44:51 -71.102381 0.0350 BFGS: 62 18:44:51 -71.103231 0.0370 BFGS: 63 18:44:51 -71.104304 0.0333 BFGS: 64 18:44:51 -71.105200 0.0233 BFGS: 65 18:44:51 -71.105601 0.0140 BFGS: 66 18:44:51 -71.105687 0.0094 BFGS: 67 18:44:51 -71.105738 0.0061 BFGS: 68 18:44:51 -71.105763 0.0042 BFGS: 69 18:44:51 -71.105780 0.0016 BFGS: 70 18:44:51 -71.105783 0.0007 BFGS: 71 18:44:51 -71.105784 0.0003 BFGS: 72 18:44:51 -71.105784 0.0001 BFGS: 73 18:44:51 -71.105784 0.0000 BFGS: 74 18:44:51 -71.105784 0.0000 BFGS: 75 18:44:51 -71.105784 0.0000 BFGS: 76 18:44:51 -71.105784 0.0000 BFGS: 77 18:44:51 -71.105784 0.0000 BFGS: 78 18:44:51 -71.105784 0.0000 Minimization converged after 78 steps. Maximum force component: 7.385415666614353e-10 eV/Angstrom Maximum stress component: 2.228625229550035e-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 = [[4.19278854e-01 4.19278854e-01 6.41890932e-01] [5.80721146e-01 5.80721146e-01 6.41890932e-01] [4.19278854e-01 5.80721146e-01 3.58109068e-01] [5.80721146e-01 4.19278854e-01 3.58109068e-01] [9.19278854e-01 9.19278854e-01 1.41890932e-01] [8.07211460e-02 8.07211460e-02 1.41890932e-01] [9.19278854e-01 8.07211460e-02 8.58109068e-01] [8.07211460e-02 9.19278854e-01 8.58109068e-01] [2.71483395e-01 2.71483395e-01 9.26217649e-01] [7.28516605e-01 7.28516605e-01 9.26217649e-01] [2.71483395e-01 7.28516605e-01 7.37823510e-02] [7.28516605e-01 2.71483395e-01 7.37823510e-02] [7.71483395e-01 7.71483395e-01 4.26217649e-01] [2.28516605e-01 2.28516605e-01 4.26217649e-01] [7.71483395e-01 2.28516605e-01 5.73782351e-01] [2.28516605e-01 7.71483395e-01 5.73782351e-01] [2.20466644e-01 9.20649861e-01 1.93886178e-01] [7.79533356e-01 7.93501393e-02 1.93886178e-01] [9.20649861e-01 7.79533356e-01 8.06113822e-01] [7.93501393e-02 2.20466644e-01 8.06113822e-01] [7.79533356e-01 9.20649861e-01 8.06113822e-01] [2.20466644e-01 7.93501393e-02 8.06113822e-01] [7.93501393e-02 7.79533356e-01 1.93886178e-01] [9.20649861e-01 2.20466644e-01 1.93886178e-01] [7.20466644e-01 4.20649861e-01 6.93886178e-01] [2.79533356e-01 5.79350139e-01 6.93886178e-01] [4.20649861e-01 2.79533356e-01 3.06113822e-01] [5.79350139e-01 7.20466644e-01 3.06113822e-01] [2.79533356e-01 4.20649861e-01 3.06113822e-01] [7.20466644e-01 5.79350139e-01 3.06113822e-01] [5.79350139e-01 2.79533356e-01 6.93886178e-01] [4.20649861e-01 7.20466644e-01 6.93886178e-01] [1.60216513e-01 1.00000000e+00 0.00000000e+00] [8.39783487e-01 1.00000000e+00 3.80162238e-36] [0.00000000e+00 8.39783487e-01 0.00000000e+00] [0.00000000e+00 1.60216513e-01 0.00000000e+00] [6.60216513e-01 5.00000000e-01 5.00000000e-01] [3.39783487e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.39783487e-01 5.00000000e-01] [5.00000000e-01 6.60216513e-01 5.00000000e-01] [2.98152453e-01 2.98152453e-01 2.30007916e-01] [7.01847547e-01 7.01847547e-01 2.30007916e-01] [2.98152453e-01 7.01847547e-01 7.69992084e-01] [7.01847547e-01 2.98152453e-01 7.69992084e-01] [7.98152453e-01 7.98152453e-01 7.30007916e-01] [2.01847547e-01 2.01847547e-01 7.30007916e-01] [7.98152453e-01 2.01847547e-01 2.69992084e-01] [2.01847547e-01 7.98152453e-01 2.69992084e-01]] cellpar = Cell([[12.841942497998543, 2.9446052507464024e-36, -2.0839626785941743e-40], [2.4104290128921796e-36, 12.84194249799854, 3.507755680372729e-20], [-2.6678506481254476e-38, 1.4191624546602473e-20, 4.953245399958956]]) forces = [[-3.12280784e-11 -3.12280784e-11 2.68733395e-11] [ 3.12280784e-11 3.12280784e-11 2.68733395e-11] [-3.12280784e-11 3.12280784e-11 -2.68733395e-11] [ 3.12280784e-11 -3.12280784e-11 -2.68733395e-11] [-3.12280784e-11 -3.12280784e-11 2.68733395e-11] [ 3.12280784e-11 3.12280784e-11 2.68733395e-11] [-3.12280784e-11 3.12280784e-11 -2.68733395e-11] [ 3.12280784e-11 -3.12280784e-11 -2.68733395e-11] [ 7.69854372e-11 7.69854372e-11 -3.57233556e-10] [-7.69854372e-11 -7.69854372e-11 -3.57233556e-10] [ 7.69854372e-11 -7.69854372e-11 3.57233556e-10] [-7.69854372e-11 7.69854372e-11 3.57233556e-10] [ 7.69854372e-11 7.69854372e-11 -3.57233556e-10] [-7.69854372e-11 -7.69854372e-11 -3.57233556e-10] [ 7.69854372e-11 -7.69854372e-11 3.57233556e-10] [-7.69854372e-11 7.69854372e-11 3.57233556e-10] [-8.77928366e-11 3.69685177e-10 -2.48408542e-10] [ 8.77928366e-11 -3.69685177e-10 -2.48408542e-10] [ 3.69685177e-10 8.77928366e-11 2.48408542e-10] [-3.69685177e-10 -8.77928366e-11 2.48408542e-10] [ 8.77928366e-11 3.69685177e-10 2.48408542e-10] [-8.77928366e-11 -3.69685177e-10 2.48408542e-10] [-3.69685177e-10 8.77928366e-11 -2.48408542e-10] [ 3.69685177e-10 -8.77928366e-11 -2.48408542e-10] [-8.77928366e-11 3.69685177e-10 -2.48408542e-10] [ 8.77928366e-11 -3.69685177e-10 -2.48408542e-10] [ 3.69685177e-10 8.77928366e-11 2.48408542e-10] [-3.69685177e-10 -8.77928366e-11 2.48408542e-10] [ 8.77928366e-11 3.69685177e-10 2.48408542e-10] [-8.77928366e-11 -3.69685177e-10 2.48408542e-10] [-3.69685177e-10 8.77928366e-11 -2.48408542e-10] [ 3.69685177e-10 -8.77928366e-11 -2.48408542e-10] [-7.38541567e-10 -1.69344406e-46 6.10534633e-32] [ 7.38541567e-10 3.16578324e-31 -1.52633658e-31] [-9.39841901e-32 7.38541567e-10 2.01731426e-30] [ 7.61766593e-31 -7.38541567e-10 -2.04784099e-30] [-7.38541567e-10 -1.69344581e-46 1.19848930e-50] [ 7.38541567e-10 6.33156649e-31 -1.22106927e-31] [-4.94653632e-32 7.38541567e-10 2.01731426e-30] [ 6.33156649e-31 -7.38541567e-10 -2.01731426e-30] [ 4.23815866e-10 4.23815866e-10 1.75231602e-10] [-4.23815866e-10 -4.23815866e-10 1.75231602e-10] [ 4.23815866e-10 -4.23815866e-10 -1.75231602e-10] [-4.23815866e-10 4.23815866e-10 -1.75231602e-10] [ 4.23815866e-10 4.23815866e-10 1.75231602e-10] [-4.23815866e-10 -4.23815866e-10 1.75231602e-10] [ 4.23815866e-10 -4.23815866e-10 -1.75231602e-10] [-4.23815866e-10 4.23815866e-10 -1.75231602e-10]] stress = [-7.92546660e-12 -7.92546660e-12 -2.22862523e-11 -2.22818647e-30 -2.48293269e-50 2.54409942e-65] energy per atom = -1.481370498958962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0