element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 02:36:50 -161.161434 2.6082 BFGS: 1 02:36:50 -161.550105 1.1965 BFGS: 2 02:36:50 -161.682224 0.6142 BFGS: 3 02:36:50 -161.697033 0.6115 BFGS: 4 02:36:50 -161.715659 0.5384 BFGS: 5 02:36:50 -161.732575 0.4409 BFGS: 6 02:36:50 -161.754105 0.5136 BFGS: 7 02:36:50 -161.772539 0.4491 BFGS: 8 02:36:50 -161.786028 0.2910 BFGS: 9 02:36:50 -161.795002 0.2217 BFGS: 10 02:36:50 -161.800062 0.2243 BFGS: 11 02:36:50 -161.807332 0.2142 BFGS: 12 02:36:50 -161.812355 0.1931 BFGS: 13 02:36:50 -161.819720 0.2185 BFGS: 14 02:36:50 -161.827912 0.2676 BFGS: 15 02:36:50 -161.838075 0.3064 BFGS: 16 02:36:50 -161.847057 0.2673 BFGS: 17 02:36:50 -161.853773 0.2378 BFGS: 18 02:36:50 -161.861612 0.2934 BFGS: 19 02:36:50 -161.873383 0.3793 BFGS: 20 02:36:50 -161.883346 0.4071 BFGS: 21 02:36:50 -161.895350 0.4077 BFGS: 22 02:36:50 -161.907839 0.3950 BFGS: 23 02:36:50 -161.920650 0.3748 BFGS: 24 02:36:50 -161.932661 0.3519 BFGS: 25 02:36:50 -161.944515 0.3269 BFGS: 26 02:36:50 -161.956798 0.2947 BFGS: 27 02:36:50 -161.967670 0.2625 BFGS: 28 02:36:50 -161.979194 0.2450 BFGS: 29 02:36:50 -161.988091 0.2263 BFGS: 30 02:36:50 -161.996470 0.2024 BFGS: 31 02:36:50 -162.004213 0.1725 BFGS: 32 02:36:50 -162.010985 0.1353 BFGS: 33 02:36:50 -162.015961 0.1889 BFGS: 34 02:36:50 -162.021037 0.2160 BFGS: 35 02:36:50 -162.030005 0.2274 BFGS: 36 02:36:50 -162.035856 0.1711 BFGS: 37 02:36:50 -162.038954 0.0918 BFGS: 38 02:36:50 -162.040136 0.0560 BFGS: 39 02:36:50 -162.040538 0.0483 BFGS: 40 02:36:50 -162.040833 0.0480 BFGS: 41 02:36:50 -162.041503 0.0361 BFGS: 42 02:36:50 -162.041871 0.0378 BFGS: 43 02:36:50 -162.042337 0.0329 BFGS: 44 02:36:50 -162.042340 0.0412 BFGS: 45 02:36:50 -162.042080 0.0317 BFGS: 46 02:36:50 -162.042148 0.0247 BFGS: 47 02:36:50 -162.042218 0.0211 BFGS: 48 02:36:50 -162.042292 0.0218 BFGS: 49 02:36:50 -162.042703 0.0288 BFGS: 50 02:36:50 -162.042765 0.0264 BFGS: 51 02:36:50 -162.042826 0.0177 BFGS: 52 02:36:50 -162.042871 0.0164 BFGS: 53 02:36:50 -162.042713 0.0093 BFGS: 54 02:36:50 -162.042731 0.0068 BFGS: 55 02:36:50 -162.042742 0.0065 BFGS: 56 02:36:50 -162.042773 0.0078 BFGS: 57 02:36:50 -162.042754 0.0100 BFGS: 58 02:36:50 -162.042753 0.0083 BFGS: 59 02:36:50 -162.042755 0.0074 BFGS: 60 02:36:50 -162.042757 0.0058 BFGS: 61 02:36:50 -162.042765 0.0047 BFGS: 62 02:36:50 -162.042770 0.0044 BFGS: 63 02:36:50 -162.042776 0.0051 BFGS: 64 02:36:50 -162.042801 0.0060 BFGS: 65 02:36:50 -162.042790 0.0068 BFGS: 66 02:36:50 -162.042791 0.0048 BFGS: 67 02:36:50 -162.042791 0.0026 BFGS: 68 02:36:50 -162.042790 0.0010 BFGS: 69 02:36:50 -162.042789 0.0007 BFGS: 70 02:36:50 -162.042791 0.0003 BFGS: 71 02:36:50 -162.042789 0.0001 BFGS: 72 02:36:50 -162.042793 0.0000 BFGS: 73 02:36:50 -162.042792 0.0000 BFGS: 74 02:36:50 -162.042810 0.0001 BFGS: 75 02:36:50 -162.042781 0.0052 BFGS: 76 02:36:50 -162.042792 0.0000 BFGS: 77 02:36:50 -162.042791 0.0000 BFGS: 78 02:36:50 -162.042793 0.0000 BFGS: 79 02:36:50 -162.042793 0.0000 BFGS: 80 02:36:50 -162.042792 0.0000 BFGS: 81 02:36:50 -162.042794 0.0000 BFGS: 82 02:36:50 -162.042794 0.0000 BFGS: 83 02:36:50 -162.042794 0.0000 BFGS: 84 02:36:50 -162.042792 0.0000 BFGS: 85 02:36:50 -162.042794 0.0000 BFGS: 86 02:36:50 -162.042791 0.0000 BFGS: 87 02:36:50 -162.042793 0.0000 BFGS: 88 02:36:50 -162.042792 0.0000 BFGS: 89 02:36:50 -162.042793 0.0000 BFGS: 90 02:36:50 -162.042790 0.0000 BFGS: 91 02:36:50 -162.042813 0.0001 BFGS: 92 02:36:50 -162.042810 0.0001 BFGS: 93 02:36:50 -162.042791 0.0000 BFGS: 94 02:36:50 -162.042791 0.0000 BFGS: 95 02:36:50 -162.042791 0.0000 BFGS: 96 02:36:50 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0.0000 BFGS: 9739 02:37:34 -162.042790 0.0000 BFGS: 9740 02:37:34 -162.042790 0.0000 BFGS: 9741 02:37:34 -162.042790 0.0000 BFGS: 9742 02:37:34 -162.042790 0.0000 BFGS: 9743 02:37:34 -162.042791 0.0000 BFGS: 9744 02:37:34 -162.042790 0.0000 BFGS: 9745 02:37:34 -162.042790 0.0000 BFGS: 9746 02:37:34 -162.042790 0.0000 BFGS: 9747 02:37:34 -162.042791 0.0000 BFGS: 9748 02:37:34 -162.042790 0.0000 BFGS: 9749 02:37:34 -162.042809 0.0001 BFGS: 9750 02:37:34 -162.042810 0.0001 BFGS: 9751 02:37:34 -162.042792 0.0000 BFGS: 9752 02:37:34 -162.042791 0.0000 BFGS: 9753 02:37:34 -162.042791 0.0000 BFGS: 9754 02:37:34 -162.042791 0.0000 BFGS: 9755 02:37:34 -162.042790 0.0000 BFGS: 9756 02:37:34 -162.042790 0.0000 BFGS: 9757 02:37:34 -162.042790 0.0000 BFGS: 9758 02:37:34 -162.042790 0.0000 BFGS: 9759 02:37:34 -162.042791 0.0000 BFGS: 9760 02:37:34 -162.042790 0.0000 BFGS: 9761 02:37:34 -162.042790 0.0000 BFGS: 9762 02:37:34 -162.042790 0.0000 BFGS: 9763 02:37:35 -162.042790 0.0000 BFGS: 9764 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0.0000 BFGS: 9790 02:37:35 -162.042791 0.0000 BFGS: 9791 02:37:35 -162.042791 0.0000 BFGS: 9792 02:37:35 -162.042790 0.0000 BFGS: 9793 02:37:35 -162.042792 0.0000 BFGS: 9794 02:37:35 -162.042790 0.0000 BFGS: 9795 02:37:35 -162.042790 0.0000 BFGS: 9796 02:37:35 -162.042791 0.0000 BFGS: 9797 02:37:35 -162.042790 0.0000 BFGS: 9798 02:37:35 -162.042791 0.0000 BFGS: 9799 02:37:35 -162.042790 0.0000 BFGS: 9800 02:37:35 -162.042791 0.0000 BFGS: 9801 02:37:35 -162.042810 0.0001 BFGS: 9802 02:37:35 -162.042791 0.0000 BFGS: 9803 02:37:35 -162.042791 0.0000 BFGS: 9804 02:37:35 -162.042791 0.0000 BFGS: 9805 02:37:35 -162.042790 0.0000 BFGS: 9806 02:37:35 -162.042790 0.0000 BFGS: 9807 02:37:35 -162.042790 0.0000 BFGS: 9808 02:37:35 -162.042809 0.0001 BFGS: 9809 02:37:35 -162.042791 0.0000 BFGS: 9810 02:37:35 -162.042792 0.0000 BFGS: 9811 02:37:35 -162.042792 0.0000 BFGS: 9812 02:37:35 -162.042790 0.0000 BFGS: 9813 02:37:35 -162.042790 0.0000 BFGS: 9814 02:37:35 -162.042791 0.0000 BFGS: 9815 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0.0000 BFGS: 9841 02:37:35 -162.042790 0.0000 BFGS: 9842 02:37:35 -162.042791 0.0000 BFGS: 9843 02:37:35 -162.042790 0.0000 BFGS: 9844 02:37:35 -162.042791 0.0000 BFGS: 9845 02:37:35 -162.042790 0.0000 BFGS: 9846 02:37:35 -162.042790 0.0000 BFGS: 9847 02:37:35 -162.042791 0.0000 BFGS: 9848 02:37:35 -162.042790 0.0000 BFGS: 9849 02:37:35 -162.042791 0.0000 BFGS: 9850 02:37:35 -162.042790 0.0000 BFGS: 9851 02:37:35 -162.042790 0.0000 BFGS: 9852 02:37:35 -162.042791 0.0000 BFGS: 9853 02:37:35 -162.042790 0.0000 BFGS: 9854 02:37:35 -162.042790 0.0000 BFGS: 9855 02:37:35 -162.042791 0.0000 BFGS: 9856 02:37:35 -162.042790 0.0000 BFGS: 9857 02:37:35 -162.042792 0.0000 BFGS: 9858 02:37:35 -162.042790 0.0000 BFGS: 9859 02:37:35 -162.042791 0.0000 BFGS: 9860 02:37:35 -162.042790 0.0000 BFGS: 9861 02:37:35 -162.042791 0.0000 BFGS: 9862 02:37:35 -162.042790 0.0000 BFGS: 9863 02:37:35 -162.042792 0.0000 BFGS: 9864 02:37:35 -162.042790 0.0000 BFGS: 9865 02:37:35 -162.042791 0.0000 BFGS: 9866 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0.0000 BFGS: 9892 02:37:35 -162.042791 0.0000 BFGS: 9893 02:37:35 -162.042789 0.0000 BFGS: 9894 02:37:35 -162.042791 0.0000 BFGS: 9895 02:37:35 -162.042789 0.0000 BFGS: 9896 02:37:35 -162.042791 0.0000 BFGS: 9897 02:37:35 -162.042790 0.0000 BFGS: 9898 02:37:35 -162.042791 0.0000 BFGS: 9899 02:37:35 -162.042789 0.0000 BFGS: 9900 02:37:35 -162.042791 0.0000 BFGS: 9901 02:37:35 -162.042790 0.0000 BFGS: 9902 02:37:35 -162.042791 0.0000 BFGS: 9903 02:37:35 -162.042790 0.0000 BFGS: 9904 02:37:35 -162.042790 0.0000 BFGS: 9905 02:37:35 -162.042791 0.0000 BFGS: 9906 02:37:35 -162.042809 0.0001 BFGS: 9907 02:37:35 -162.042791 0.0000 BFGS: 9908 02:37:35 -162.042791 0.0000 BFGS: 9909 02:37:35 -162.042791 0.0000 BFGS: 9910 02:37:35 -162.042790 0.0000 BFGS: 9911 02:37:35 -162.042790 0.0000 BFGS: 9912 02:37:35 -162.042790 0.0000 BFGS: 9913 02:37:35 -162.042790 0.0000 BFGS: 9914 02:37:35 -162.042790 0.0000 BFGS: 9915 02:37:35 -162.042791 0.0000 BFGS: 9916 02:37:35 -162.042789 0.0000 BFGS: 9917 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0.0000 BFGS: 9943 02:37:35 -162.042790 0.0000 BFGS: 9944 02:37:35 -162.042790 0.0000 BFGS: 9945 02:37:35 -162.042789 0.0000 BFGS: 9946 02:37:35 -162.042790 0.0000 BFGS: 9947 02:37:35 -162.042790 0.0000 BFGS: 9948 02:37:35 -162.042790 0.0000 BFGS: 9949 02:37:35 -162.042790 0.0000 BFGS: 9950 02:37:35 -162.042809 0.0001 BFGS: 9951 02:37:35 -162.042791 0.0000 BFGS: 9952 02:37:35 -162.042791 0.0000 BFGS: 9953 02:37:35 -162.042791 0.0000 BFGS: 9954 02:37:35 -162.042790 0.0000 BFGS: 9955 02:37:35 -162.042790 0.0000 BFGS: 9956 02:37:35 -162.042791 0.0000 BFGS: 9957 02:37:35 -162.042790 0.0000 BFGS: 9958 02:37:35 -162.042790 0.0000 BFGS: 9959 02:37:35 -162.042790 0.0000 BFGS: 9960 02:37:35 -162.042790 0.0000 BFGS: 9961 02:37:35 -162.042809 0.0001 BFGS: 9962 02:37:35 -162.042792 0.0000 BFGS: 9963 02:37:35 -162.042792 0.0000 BFGS: 9964 02:37:35 -162.042790 0.0000 BFGS: 9965 02:37:35 -162.042791 0.0000 BFGS: 9966 02:37:35 -162.042790 0.0000 BFGS: 9967 02:37:35 -162.042790 0.0000 BFGS: 9968 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0.0000 BFGS: 9994 02:37:36 -162.042792 0.0000 BFGS: 9995 02:37:36 -162.042791 0.0000 BFGS: 9996 02:37:36 -162.042791 0.0000 BFGS: 9997 02:37:36 -162.042790 0.0000 BFGS: 9998 02:37:36 -162.042790 0.0000 BFGS: 9999 02:37:36 -162.042790 0.0000 BFGS: 10000 02:37:36 -162.042790 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.5815850940312763e-06 eV/Angstrom Maximum stress component: 9.20122049074987e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.20788246e-01 2.13377968e-32 7.50829582e-01] [8.40509174e-01 1.19942274e-32 4.97754326e-01] [8.65709413e-01 5.00000000e-01 3.40725146e-01] [3.43016957e-01 5.00000000e-01 7.91839851e-01] [4.30319603e-01 2.52939954e-01 3.41805777e-01] [4.30319603e-01 7.47060046e-01 3.41805777e-01] [9.01529011e-01 7.47406401e-01 9.13351215e-01] [9.01529011e-01 2.52593599e-01 9.13351215e-01] [9.78292492e-01 3.57838828e-33 7.81582499e-01] [5.17806584e-01 7.81944105e-33 4.41557985e-01] [2.36917424e-02 5.00000000e-01 3.01007561e-03] [5.18588164e-01 5.00000000e-01 4.65366539e-01]] cellpar = Cell([[4.7725273136413815, -2.7095772565679224e-18, -0.3941510906157225], [-3.3206525251477433e-18, 5.812684867358553, -4.047709316932747e-18], [1.2547222581292827, -4.365588151097891e-18, 4.69448256499432]]) forces = [[ 1.78314947e-06 -9.22680703e-25 -2.65067678e-07] [-1.68840834e-06 4.52315830e-25 8.04369687e-07] [-1.28076744e-06 1.74616190e-25 8.31465834e-07] [ 1.65689487e-06 -1.06814183e-24 3.05506341e-08] [ 1.72223578e-06 -8.82682781e-08 -5.84040275e-07] [ 1.72223578e-06 8.82682781e-08 -5.84040275e-07] [-1.52139532e-06 5.62071730e-08 6.37139031e-07] [-1.52139532e-06 -5.62071730e-08 6.37139031e-07] [ 3.58158509e-06 -1.05723094e-24 -1.57791807e-06] [-2.45018716e-06 1.20600774e-24 4.45427823e-07] [ 7.89382188e-07 -6.71270052e-25 2.27827220e-07] [-2.79332959e-06 2.22055180e-24 -6.02852962e-07]] stress = [-8.40979637e-08 -9.20122049e-08 -4.30602162e-08 -2.24281870e-26 -1.98560425e-08 2.60512370e-26] energy per atom = -13.503565852305115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0