element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 13:50:06 -111.264383 0.517305 BFGS: 1 13:50:06 -111.313175 0.443561 BFGS: 2 13:50:06 -111.430174 0.218226 BFGS: 3 13:50:06 -111.442762 0.214670 BFGS: 4 13:50:06 -111.509081 0.131246 BFGS: 5 13:50:06 -111.519335 0.129428 BFGS: 6 13:50:06 -111.528703 0.134308 BFGS: 7 13:50:06 -111.535502 0.137813 BFGS: 8 13:50:06 -111.542189 0.139984 BFGS: 9 13:50:06 -111.546399 0.139849 BFGS: 10 13:50:06 -111.552692 0.138904 BFGS: 11 13:50:06 -111.562404 0.137884 BFGS: 12 13:50:06 -111.574574 0.138033 BFGS: 13 13:50:06 -111.584834 0.140295 BFGS: 14 13:50:06 -111.593250 0.143800 BFGS: 15 13:50:07 -111.602622 0.147586 BFGS: 16 13:50:07 -111.614275 0.150404 BFGS: 17 13:50:07 -111.624794 0.150479 BFGS: 18 13:50:07 -111.633761 0.148073 BFGS: 19 13:50:07 -111.640731 0.143432 BFGS: 20 13:50:07 -111.646410 0.137962 BFGS: 21 13:50:07 -111.653880 0.130982 BFGS: 22 13:50:07 -111.662175 0.129057 BFGS: 23 13:50:08 -111.670876 0.126710 BFGS: 24 13:50:08 -111.679457 0.116919 BFGS: 25 13:50:08 -111.687601 0.112283 BFGS: 26 13:50:08 -111.695242 0.118966 BFGS: 27 13:50:08 -111.702450 0.121922 BFGS: 28 13:50:08 -111.709323 0.119067 BFGS: 29 13:50:08 -111.715924 0.111030 BFGS: 30 13:50:08 -111.722279 0.098535 BFGS: 31 13:50:09 -111.728385 0.082356 BFGS: 32 13:50:09 -111.734230 0.081233 BFGS: 33 13:50:09 -111.739807 0.083470 BFGS: 34 13:50:09 -111.745126 0.082743 BFGS: 35 13:50:09 -111.750219 0.078353 BFGS: 36 13:50:09 -111.755143 0.069239 BFGS: 37 13:50:09 -111.759983 0.067932 BFGS: 38 13:50:09 -111.764046 0.067193 BFGS: 39 13:50:09 -111.767072 0.056515 BFGS: 40 13:50:10 -111.769441 0.039223 BFGS: 41 13:50:10 -111.770695 0.036435 BFGS: 42 13:50:10 -111.771853 0.031150 BFGS: 43 13:50:10 -111.772999 0.027541 BFGS: 44 13:50:10 -111.773893 0.025668 BFGS: 45 13:50:10 -111.774464 0.027917 BFGS: 46 13:50:11 -111.774958 0.027730 BFGS: 47 13:50:11 -111.775589 0.027076 BFGS: 48 13:50:11 -111.776483 0.026511 BFGS: 49 13:50:11 -111.777674 0.029764 BFGS: 50 13:50:11 -111.779059 0.039052 BFGS: 51 13:50:11 -111.780467 0.056216 BFGS: 52 13:50:11 -111.781913 0.068412 BFGS: 53 13:50:11 -111.783596 0.075441 BFGS: 54 13:50:11 -111.785675 0.078675 BFGS: 55 13:50:12 -111.788480 0.080993 BFGS: 56 13:50:12 -111.792235 0.084708 BFGS: 57 13:50:12 -111.797206 0.091170 BFGS: 58 13:50:12 -111.802918 0.095667 BFGS: 59 13:50:12 -111.809437 0.092214 BFGS: 60 13:50:12 -111.819330 0.091774 BFGS: 61 13:50:12 -111.827745 0.088804 BFGS: 62 13:50:12 -111.833148 0.083924 BFGS: 63 13:50:12 -111.836986 0.064925 BFGS: 64 13:50:12 -111.839852 0.052791 BFGS: 65 13:50:12 -111.843611 0.042791 BFGS: 66 13:50:12 -111.845796 0.039937 BFGS: 67 13:50:12 -111.847716 0.039909 BFGS: 68 13:50:12 -111.848762 0.034446 BFGS: 69 13:50:13 -111.849379 0.022511 BFGS: 70 13:50:13 -111.849748 0.021037 BFGS: 71 13:50:13 -111.849995 0.020657 BFGS: 72 13:50:13 -111.850209 0.017344 BFGS: 73 13:50:13 -111.850423 0.017269 BFGS: 74 13:50:13 -111.850592 0.012470 BFGS: 75 13:50:13 -111.850699 0.011220 BFGS: 76 13:50:13 -111.850782 0.010531 BFGS: 77 13:50:13 -111.850892 0.011155 BFGS: 78 13:50:13 -111.851046 0.012353 BFGS: 79 13:50:13 -111.851211 0.012431 BFGS: 80 13:50:13 -111.851329 0.011283 BFGS: 81 13:50:14 -111.851399 0.009976 BFGS: 82 13:50:14 -111.851447 0.010048 BFGS: 83 13:50:14 -111.851492 0.009966 BFGS: 84 13:50:14 -111.851535 0.009571 BFGS: 85 13:50:14 -111.851585 0.010351 BFGS: 86 13:50:14 -111.851658 0.011391 BFGS: 87 13:50:14 -111.851770 0.012205 BFGS: 88 13:50:14 -111.851913 0.012031 BFGS: 89 13:50:14 -111.852054 0.015280 BFGS: 90 13:50:14 -111.852178 0.016533 BFGS: 91 13:50:14 -111.852308 0.015670 BFGS: 92 13:50:14 -111.852472 0.012672 BFGS: 93 13:50:14 -111.852637 0.008269 BFGS: 94 13:50:14 -111.852736 0.007336 BFGS: 95 13:50:14 -111.852776 0.006208 BFGS: 96 13:50:15 -111.852799 0.005814 BFGS: 97 13:50:15 -111.852828 0.005931 BFGS: 98 13:50:15 -111.852864 0.005789 BFGS: 99 13:50:15 -111.852905 0.007059 BFGS: 100 13:50:15 -111.852952 0.008392 BFGS: 101 13:50:15 -111.853012 0.010147 BFGS: 102 13:50:15 -111.853084 0.010318 BFGS: 103 13:50:15 -111.853149 0.007386 BFGS: 104 13:50:15 -111.853191 0.007703 BFGS: 105 13:50:15 -111.853216 0.006076 BFGS: 106 13:50:15 -111.853239 0.005095 BFGS: 107 13:50:15 -111.853266 0.005581 BFGS: 108 13:50:16 -111.853299 0.006292 BFGS: 109 13:50:16 -111.853340 0.006504 BFGS: 110 13:50:16 -111.853394 0.007004 BFGS: 111 13:50:16 -111.853463 0.008385 BFGS: 112 13:50:16 -111.853545 0.009859 BFGS: 113 13:50:16 -111.853639 0.009994 BFGS: 114 13:50:16 -111.853756 0.011820 BFGS: 115 13:50:16 -111.853904 0.013582 BFGS: 116 13:50:16 -111.854044 0.010821 BFGS: 117 13:50:16 -111.854117 0.005271 BFGS: 118 13:50:16 -111.854136 0.002424 BFGS: 119 13:50:17 -111.854140 0.001771 BFGS: 120 13:50:17 -111.854142 0.001386 BFGS: 121 13:50:17 -111.854143 0.001331 BFGS: 122 13:50:17 -111.854144 0.001304 BFGS: 123 13:50:17 -111.854145 0.001278 BFGS: 124 13:50:17 -111.854145 0.001251 BFGS: 125 13:50:17 -111.854146 0.001222 BFGS: 126 13:50:17 -111.854147 0.001201 BFGS: 127 13:50:17 -111.854148 0.001215 BFGS: 128 13:50:17 -111.854149 0.001188 BFGS: 129 13:50:17 -111.854150 0.001186 BFGS: 130 13:50:17 -111.854152 0.001183 BFGS: 131 13:50:17 -111.854153 0.001178 BFGS: 132 13:50:17 -111.854153 0.001171 BFGS: 133 13:50:17 -111.854153 0.001164 BFGS: 134 13:50:17 -111.854153 0.001155 BFGS: 135 13:50:18 -111.854154 0.001143 BFGS: 136 13:50:18 -111.854154 0.001125 BFGS: 137 13:50:18 -111.854155 0.001426 BFGS: 138 13:50:18 -111.854157 0.001861 BFGS: 139 13:50:18 -111.854162 0.002480 BFGS: 140 13:50:18 -111.854169 0.002741 BFGS: 141 13:50:18 -111.854177 0.001987 BFGS: 142 13:50:18 -111.854180 0.000743 BFGS: 143 13:50:19 -111.854181 0.000117 BFGS: 144 13:50:19 -111.854181 0.000061 BFGS: 145 13:50:19 -111.854181 0.000063 BFGS: 146 13:50:19 -111.854181 0.000063 BFGS: 147 13:50:19 -111.854181 0.000064 BFGS: 148 13:50:19 -111.854181 0.000065 BFGS: 149 13:50:19 -111.854181 0.000066 BFGS: 150 13:50:19 -111.854181 0.000098 BFGS: 151 13:50:19 -111.854181 0.000145 BFGS: 152 13:50:19 -111.854181 0.000175 BFGS: 153 13:50:19 -111.854181 0.000143 BFGS: 154 13:50:19 -111.854181 0.000059 BFGS: 155 13:50:20 -111.854181 0.000008 BFGS: 156 13:50:20 -111.854181 0.000000 BFGS: 157 13:50:20 -111.854181 0.000000 BFGS: 158 13:50:20 -111.854181 0.000000 Minimization converged after 158 steps. Maximum force component: 8.984196387829387e-09 eV/Angstrom Maximum stress component: 8.130676584124363e-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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.82964386e-01 0.00000000e+00] [5.00000000e-01 7.82964386e-01 0.00000000e+00] [1.00000000e+00 7.17035614e-01 0.00000000e+00] [5.00000000e-01 2.17035614e-01 0.00000000e+00] [8.71417406e-01 2.07829094e-34 2.92998292e-01] [1.28582594e-01 0.00000000e+00 7.07001708e-01] [3.71417406e-01 5.00000000e-01 2.92998292e-01] [6.28582594e-01 5.00000000e-01 7.07001708e-01] [7.58755181e-01 0.00000000e+00 6.74584039e-01] [2.41244819e-01 1.55871821e-34 3.25415961e-01] [2.58755181e-01 5.00000000e-01 6.74584039e-01] [7.41244819e-01 5.00000000e-01 3.25415961e-01] [6.89343059e-01 1.66456412e-01 7.63335847e-01] [3.10656941e-01 1.66456412e-01 2.36664153e-01] [1.89343059e-01 6.66456412e-01 7.63335847e-01] [8.10656941e-01 6.66456412e-01 2.36664153e-01] [3.10656941e-01 8.33543588e-01 2.36664153e-01] [6.89343059e-01 8.33543588e-01 7.63335847e-01] [8.10656941e-01 3.33543588e-01 2.36664153e-01] [1.89343059e-01 3.33543588e-01 7.63335847e-01] [3.56974452e-01 6.61883729e-01 1.87004725e-01] [6.43025548e-01 6.61883729e-01 8.12995275e-01] [8.56974452e-01 1.61883729e-01 1.87004725e-01] [1.43025548e-01 1.61883729e-01 8.12995275e-01] [6.43025548e-01 3.38116271e-01 8.12995275e-01] [3.56974452e-01 3.38116271e-01 1.87004725e-01] [1.43025548e-01 8.38116271e-01 8.12995275e-01] [8.56974452e-01 8.38116271e-01 1.87004725e-01] [5.67012164e-01 6.12178983e-01 2.71182222e-01] [4.32987836e-01 6.12178983e-01 7.28817778e-01] [6.70121639e-02 1.12178983e-01 2.71182222e-01] [9.32987836e-01 1.12178983e-01 7.28817778e-01] [4.32987836e-01 3.87821017e-01 7.28817778e-01] [5.67012164e-01 3.87821017e-01 2.71182222e-01] [9.32987836e-01 8.87821017e-01 7.28817778e-01] [6.70121639e-02 8.87821017e-01 2.71182222e-01] [8.43878995e-01 1.34364931e-01 4.84064147e-01] [1.56121005e-01 1.34364931e-01 5.15935853e-01] [3.43878995e-01 6.34364931e-01 4.84064147e-01] [6.56121005e-01 6.34364931e-01 5.15935853e-01] [1.56121005e-01 8.65635069e-01 5.15935853e-01] [8.43878995e-01 8.65635069e-01 4.84064147e-01] [6.56121005e-01 3.65635069e-01 5.15935853e-01] [3.43878995e-01 3.65635069e-01 4.84064147e-01] [3.54566464e-01 7.57097896e-01 1.05789089e-01] [6.45433536e-01 7.57097896e-01 8.94210911e-01] [8.54566464e-01 2.57097896e-01 1.05789089e-01] [1.45433536e-01 2.57097896e-01 8.94210911e-01] [6.45433536e-01 2.42902104e-01 8.94210911e-01] [3.54566464e-01 2.42902104e-01 1.05789089e-01] [1.45433536e-01 7.42902104e-01 8.94210911e-01] [8.54566464e-01 7.42902104e-01 1.05789089e-01] [8.04754519e-01 1.03857691e-01 6.63559689e-01] [1.95245481e-01 1.03857691e-01 3.36440311e-01] [3.04754519e-01 6.03857691e-01 6.63559689e-01] [6.95245481e-01 6.03857691e-01 3.36440311e-01] [1.95245481e-01 8.96142309e-01 3.36440311e-01] [8.04754519e-01 8.96142309e-01 6.63559689e-01] [6.95245481e-01 3.96142309e-01 3.36440311e-01] [3.04754519e-01 3.96142309e-01 6.63559689e-01] [4.09380952e-01 6.03021358e-01 3.08041679e-01] [5.90619048e-01 6.03021358e-01 6.91958321e-01] [9.09380952e-01 1.03021358e-01 3.08041679e-01] [9.06190478e-02 1.03021358e-01 6.91958321e-01] [5.90619048e-01 3.96978642e-01 6.91958321e-01] [4.09380952e-01 3.96978642e-01 3.08041679e-01] [9.06190478e-02 8.96978642e-01 6.91958321e-01] [9.09380952e-01 8.96978642e-01 3.08041679e-01]] cellpar = Cell([[10.440460090738705, -4.4075714259694087e-20, -0.03642204177035966], [2.711256454959329e-20, 14.82702854919349, -2.7063320533684496e-17], [2.3629062756786325, -1.5309805006929275e-17, 8.528857538964587]]) forces = [[-2.33000548e-31 7.31028948e-31 -8.41010285e-31] [ 4.90377760e-31 -9.13786185e-32 8.40112412e-31] [ 2.33000548e-31 -3.65514474e-31 8.41010285e-31] [-2.33000548e-31 -7.31028948e-31 -8.41010285e-31] [-3.23088774e-30 -1.76687324e-09 3.22501954e-27] [-3.23088774e-30 -1.76687324e-09 3.22501954e-27] [ 3.23088774e-30 1.76687324e-09 -3.22501954e-27] [ 3.23088774e-30 1.76687324e-09 -3.22501954e-27] [-2.61871007e-09 -1.98629699e-27 1.12363135e-09] [ 2.61871007e-09 1.98629699e-27 -1.12363135e-09] [-2.61871007e-09 -1.98629699e-27 1.12363135e-09] [ 2.61871007e-09 1.98629699e-27 -1.12363135e-09] [ 2.22081958e-09 5.03842511e-27 -2.82435275e-09] [-2.22081958e-09 -5.03842511e-27 2.82435275e-09] [ 2.22081958e-09 5.03845937e-27 -2.82435275e-09] [-2.22081958e-09 -5.03842511e-27 2.82435275e-09] [ 1.24740950e-09 4.38534533e-09 2.12116359e-09] [-1.24740950e-09 4.38534533e-09 -2.12116359e-09] [ 1.24740950e-09 4.38534533e-09 2.12116359e-09] [-1.24740950e-09 4.38534533e-09 -2.12116359e-09] [-1.24740950e-09 -4.38534533e-09 -2.12116359e-09] [ 1.24740950e-09 -4.38534533e-09 2.12116359e-09] [-1.24740950e-09 -4.38534533e-09 -2.12116359e-09] [ 1.24740950e-09 -4.38534533e-09 2.12116359e-09] [-3.89713768e-10 -3.47421011e-09 4.53131341e-10] [ 3.89713768e-10 -3.47421011e-09 -4.53131341e-10] [-3.89713768e-10 -3.47421011e-09 4.53131341e-10] [ 3.89713768e-10 -3.47421011e-09 -4.53131341e-10] [ 3.89713768e-10 3.47421011e-09 -4.53131341e-10] [-3.89713768e-10 3.47421011e-09 4.53131341e-10] [ 3.89713768e-10 3.47421011e-09 -4.53131341e-10] [-3.89713768e-10 3.47421011e-09 4.53131341e-10] [-8.98419639e-09 3.04079399e-09 -1.63210613e-09] [ 8.98419639e-09 3.04079399e-09 1.63210613e-09] [-8.98419639e-09 3.04079399e-09 -1.63210613e-09] [ 8.98419639e-09 3.04079399e-09 1.63210613e-09] [ 8.98419639e-09 -3.04079399e-09 1.63210613e-09] [-8.98419639e-09 -3.04079399e-09 -1.63210613e-09] [ 8.98419639e-09 -3.04079399e-09 1.63210613e-09] [-8.98419639e-09 -3.04079399e-09 -1.63210613e-09] [-1.21796407e-09 1.63100751e-09 4.14095764e-09] [ 1.21796407e-09 1.63100751e-09 -4.14095764e-09] [-1.21796407e-09 1.63100751e-09 4.14095764e-09] [ 1.21796407e-09 1.63100751e-09 -4.14095764e-09] [ 1.21796407e-09 -1.63100751e-09 -4.14095764e-09] [-1.21796407e-09 -1.63100751e-09 4.14095764e-09] [ 1.21796407e-09 -1.63100751e-09 -4.14095764e-09] [-1.21796407e-09 -1.63100751e-09 4.14095764e-09] [-1.32441697e-09 7.71688847e-09 -3.50160070e-11] [ 1.32441697e-09 7.71688847e-09 3.50160070e-11] [-1.32441697e-09 7.71688847e-09 -3.50160070e-11] [ 1.32441697e-09 7.71688847e-09 3.50160070e-11] [ 1.32441697e-09 -7.71688847e-09 3.50160070e-11] [-1.32441697e-09 -7.71688847e-09 -3.50160070e-11] [ 1.32441697e-09 -7.71688847e-09 3.50160070e-11] [-1.32441697e-09 -7.71688847e-09 -3.50160070e-11] [-7.83489732e-09 -4.19334949e-09 -1.89274110e-09] [ 7.83489732e-09 -4.19334949e-09 1.89274110e-09] [-7.83489732e-09 -4.19334949e-09 -1.89274110e-09] [ 7.83489732e-09 -4.19334949e-09 1.89274110e-09] [ 7.83489732e-09 4.19334949e-09 1.89274110e-09] [-7.83489732e-09 4.19334949e-09 -1.89274110e-09] [ 7.83489732e-09 4.19334949e-09 1.89274110e-09] [-7.83489732e-09 4.19334949e-09 -1.89274110e-09] [ 6.93191896e-09 -1.75330101e-09 -2.87652715e-09] [-6.93191896e-09 -1.75330101e-09 2.87652715e-09] [ 6.93191896e-09 -1.75330101e-09 -2.87652715e-09] [-6.93191896e-09 -1.75330101e-09 2.87652715e-09] [-6.93191896e-09 1.75330101e-09 2.87652715e-09] [ 6.93191896e-09 1.75330101e-09 -2.87652715e-09] [-6.93191896e-09 1.75330101e-09 2.87652715e-09] [ 6.93191896e-09 1.75330101e-09 -2.87652715e-09]] stress = [-1.39118460e-11 -8.13067658e-11 -4.23086341e-11 -1.80536932e-26 6.62071583e-12 -2.67913690e-31] energy per atom = -1.553530294966269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0