element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 13:50:05 -481.037386 0.840273 BFGS: 1 13:50:05 -481.256964 0.617089 BFGS: 2 13:50:05 -481.401360 0.391056 BFGS: 3 13:50:06 -481.516130 0.412297 BFGS: 4 13:50:06 -481.567673 0.195379 BFGS: 5 13:50:06 -481.593941 0.169717 BFGS: 6 13:50:06 -481.621032 0.185908 BFGS: 7 13:50:06 -481.643413 0.166607 BFGS: 8 13:50:06 -481.659321 0.123576 BFGS: 9 13:50:06 -481.671383 0.129688 BFGS: 10 13:50:06 -481.682850 0.133199 BFGS: 11 13:50:06 -481.692766 0.116761 BFGS: 12 13:50:07 -481.701435 0.120279 BFGS: 13 13:50:07 -481.710432 0.121537 BFGS: 14 13:50:07 -481.719449 0.099324 BFGS: 15 13:50:07 -481.726088 0.087910 BFGS: 16 13:50:07 -481.730006 0.084895 BFGS: 17 13:50:07 -481.733111 0.080845 BFGS: 18 13:50:07 -481.736938 0.082586 BFGS: 19 13:50:07 -481.741312 0.084537 BFGS: 20 13:50:07 -481.745519 0.075958 BFGS: 21 13:50:08 -481.749579 0.080388 BFGS: 22 13:50:08 -481.754301 0.078917 BFGS: 23 13:50:08 -481.759873 0.093304 BFGS: 24 13:50:08 -481.765290 0.070749 BFGS: 25 13:50:08 -481.769477 0.095431 BFGS: 26 13:50:08 -481.772734 0.101828 BFGS: 27 13:50:08 -481.776108 0.088746 BFGS: 28 13:50:08 -481.778896 0.065178 BFGS: 29 13:50:09 -481.780806 0.065595 BFGS: 30 13:50:09 -481.781848 0.047151 BFGS: 31 13:50:09 -481.782566 0.029083 BFGS: 32 13:50:09 -481.783259 0.030553 BFGS: 33 13:50:09 -481.784003 0.035780 BFGS: 34 13:50:09 -481.784782 0.046552 BFGS: 35 13:50:09 -481.785547 0.041661 BFGS: 36 13:50:09 -481.786177 0.025508 BFGS: 37 13:50:09 -481.786599 0.024717 BFGS: 38 13:50:10 -481.786877 0.022337 BFGS: 39 13:50:10 -481.787104 0.020989 BFGS: 40 13:50:10 -481.787324 0.022220 BFGS: 41 13:50:10 -481.787525 0.023463 BFGS: 42 13:50:10 -481.787671 0.024388 BFGS: 43 13:50:10 -481.787756 0.024719 BFGS: 44 13:50:10 -481.787814 0.024684 BFGS: 45 13:50:10 -481.787882 0.024474 BFGS: 46 13:50:10 -481.788004 0.024070 BFGS: 47 13:50:10 -481.788239 0.023344 BFGS: 48 13:50:10 -481.788628 0.030935 BFGS: 49 13:50:11 -481.789077 0.029574 BFGS: 50 13:50:11 -481.789377 0.019560 BFGS: 51 13:50:11 -481.789532 0.019134 BFGS: 52 13:50:11 -481.789663 0.018888 BFGS: 53 13:50:11 -481.789848 0.018342 BFGS: 54 13:50:11 -481.790081 0.020256 BFGS: 55 13:50:11 -481.790323 0.018528 BFGS: 56 13:50:11 -481.790572 0.022167 BFGS: 57 13:50:11 -481.790893 0.026993 BFGS: 58 13:50:11 -481.791301 0.030629 BFGS: 59 13:50:12 -481.791690 0.026926 BFGS: 60 13:50:12 -481.791913 0.014118 BFGS: 61 13:50:12 -481.792044 0.013797 BFGS: 62 13:50:12 -481.792206 0.016120 BFGS: 63 13:50:12 -481.792461 0.020625 BFGS: 64 13:50:12 -481.792770 0.022172 BFGS: 65 13:50:12 -481.793023 0.014463 BFGS: 66 13:50:12 -481.793205 0.017562 BFGS: 67 13:50:12 -481.793385 0.018172 BFGS: 68 13:50:12 -481.793591 0.015836 BFGS: 69 13:50:12 -481.793742 0.011216 BFGS: 70 13:50:13 -481.793796 0.005524 BFGS: 71 13:50:13 -481.793810 0.004886 BFGS: 72 13:50:13 -481.793817 0.003506 BFGS: 73 13:50:13 -481.793827 0.003601 BFGS: 74 13:50:13 -481.793832 0.003592 BFGS: 75 13:50:13 -481.793834 0.003576 BFGS: 76 13:50:14 -481.793835 0.003542 BFGS: 77 13:50:14 -481.793838 0.003474 BFGS: 78 13:50:14 -481.793843 0.003348 BFGS: 79 13:50:14 -481.793854 0.004813 BFGS: 80 13:50:14 -481.793869 0.004890 BFGS: 81 13:50:15 -481.793880 0.004007 BFGS: 82 13:50:15 -481.793884 0.003575 BFGS: 83 13:50:15 -481.793887 0.002979 BFGS: 84 13:50:15 -481.793891 0.002506 BFGS: 85 13:50:15 -481.793898 0.003135 BFGS: 86 13:50:15 -481.793907 0.003163 BFGS: 87 13:50:15 -481.793913 0.001652 BFGS: 88 13:50:15 -481.793915 0.001472 BFGS: 89 13:50:16 -481.793916 0.001474 BFGS: 90 13:50:16 -481.793916 0.001464 BFGS: 91 13:50:16 -481.793916 0.001442 BFGS: 92 13:50:16 -481.793917 0.001418 BFGS: 93 13:50:16 -481.793917 0.001399 BFGS: 94 13:50:16 -481.793917 0.001380 BFGS: 95 13:50:16 -481.793918 0.001346 BFGS: 96 13:50:17 -481.793920 0.001631 BFGS: 97 13:50:17 -481.793925 0.002567 BFGS: 98 13:50:17 -481.793933 0.003246 BFGS: 99 13:50:17 -481.793943 0.002755 BFGS: 100 13:50:17 -481.793948 0.001198 BFGS: 101 13:50:18 -481.793949 0.000189 BFGS: 102 13:50:18 -481.793949 0.000101 BFGS: 103 13:50:18 -481.793949 0.000100 BFGS: 104 13:50:18 -481.793949 0.000100 BFGS: 105 13:50:18 -481.793949 0.000097 BFGS: 106 13:50:18 -481.793949 0.000094 BFGS: 107 13:50:19 -481.793949 0.000087 BFGS: 108 13:50:19 -481.793949 0.000075 BFGS: 109 13:50:19 -481.793949 0.000063 BFGS: 110 13:50:19 -481.793949 0.000048 BFGS: 111 13:50:19 -481.793949 0.000018 BFGS: 112 13:50:19 -481.793949 0.000003 BFGS: 113 13:50:20 -481.793949 0.000000 BFGS: 114 13:50:20 -481.793949 0.000000 BFGS: 115 13:50:20 -481.793949 0.000000 Minimization converged after 115 steps. Maximum force component: 3.207401330640459e-09 eV/Angstrom Maximum stress component: 1.5005961544849083e-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 = [[0.00000000e+00 8.55342966e-01 2.35635616e-34] [5.00000000e-01 3.55342966e-01 0.00000000e+00] [4.20106139e-37 1.44657034e-01 6.54543379e-36] [5.00000000e-01 6.44657034e-01 0.00000000e+00] [0.00000000e+00 7.46177722e-01 5.00000000e-01] [5.00000000e-01 2.46177722e-01 5.00000000e-01] [0.00000000e+00 2.53822278e-01 5.00000000e-01] [5.00000000e-01 7.53822278e-01 5.00000000e-01] [9.66369036e-02 0.00000000e+00 1.14882953e-01] [9.03363096e-01 0.00000000e+00 8.85117047e-01] [5.96636904e-01 5.00000000e-01 1.14882953e-01] [4.03363096e-01 5.00000000e-01 8.85117047e-01] [2.56655763e-01 1.73246690e-35 6.10128193e-01] [7.43344237e-01 0.00000000e+00 3.89871807e-01] [7.56655763e-01 5.00000000e-01 6.10128193e-01] [2.43344237e-01 5.00000000e-01 3.89871807e-01] [1.88743365e-01 8.73046331e-01 8.71629606e-01] [8.11256635e-01 8.73046331e-01 1.28370394e-01] [6.88743365e-01 3.73046331e-01 8.71629606e-01] [3.11256635e-01 3.73046331e-01 1.28370394e-01] [8.11256635e-01 1.26953669e-01 1.28370394e-01] [1.88743365e-01 1.26953669e-01 8.71629606e-01] [3.11256635e-01 6.26953669e-01 1.28370394e-01] [6.88743365e-01 6.26953669e-01 8.71629606e-01] [6.26391040e-01 3.13983288e-01 2.05492860e-01] [3.73608960e-01 3.13983288e-01 7.94507140e-01] [1.26391040e-01 8.13983288e-01 2.05492860e-01] [8.73608960e-01 8.13983288e-01 7.94507140e-01] [3.73608960e-01 6.86016712e-01 7.94507140e-01] [6.26391040e-01 6.86016712e-01 2.05492860e-01] [8.73608960e-01 1.86016712e-01 7.94507140e-01] [1.26391040e-01 1.86016712e-01 2.05492860e-01] [3.26112245e-01 8.23349489e-01 5.80734372e-01] [6.73887755e-01 8.23349489e-01 4.19265628e-01] [8.26112245e-01 3.23349489e-01 5.80734372e-01] [1.73887755e-01 3.23349489e-01 4.19265628e-01] [6.73887755e-01 1.76650511e-01 4.19265628e-01] [3.26112245e-01 1.76650511e-01 5.80734372e-01] [1.73887755e-01 6.76650511e-01 4.19265628e-01] [8.26112245e-01 6.76650511e-01 5.80734372e-01] [1.47290541e-01 8.55822741e-01 5.43141679e-01] [8.52709459e-01 8.55822741e-01 4.56858321e-01] [6.47290541e-01 3.55822741e-01 5.43141679e-01] [3.52709459e-01 3.55822741e-01 4.56858321e-01] [8.52709459e-01 1.44177259e-01 4.56858321e-01] [1.47290541e-01 1.44177259e-01 5.43141679e-01] [3.52709459e-01 6.44177259e-01 4.56858321e-01] [6.47290541e-01 6.44177259e-01 5.43141679e-01] [6.01416181e-01 3.86884667e-01 5.07514783e-02] [3.98583819e-01 3.86884667e-01 9.49248522e-01] [1.01416181e-01 8.86884667e-01 5.07514783e-02] [8.98583819e-01 8.86884667e-01 9.49248522e-01] [3.98583819e-01 6.13115333e-01 9.49248522e-01] [6.01416181e-01 6.13115333e-01 5.07514783e-02] [8.98583819e-01 1.13115333e-01 9.49248522e-01] [1.01416181e-01 1.13115333e-01 5.07514783e-02] [2.29147905e-01 8.87080036e-01 6.52965740e-01] [7.70852095e-01 8.87080036e-01 3.47034260e-01] [7.29147905e-01 3.87080036e-01 6.52965740e-01] [2.70852095e-01 3.87080036e-01 3.47034260e-01] [7.70852095e-01 1.12919964e-01 3.47034260e-01] [2.29147905e-01 1.12919964e-01 6.52965740e-01] [2.70852095e-01 6.12919964e-01 3.47034260e-01] [7.29147905e-01 6.12919964e-01 6.52965740e-01] [6.11428045e-01 2.75180906e-01 4.15047034e-01] [3.88571955e-01 2.75180906e-01 5.84952966e-01] [1.11428045e-01 7.75180906e-01 4.15047034e-01] [8.88571955e-01 7.75180906e-01 5.84952966e-01] [3.88571955e-01 7.24819094e-01 5.84952966e-01] [6.11428045e-01 7.24819094e-01 4.15047034e-01] [8.88571955e-01 2.24819094e-01 5.84952966e-01] [1.11428045e-01 2.24819094e-01 4.15047034e-01]] cellpar = Cell([[14.326215484740475, -2.8231680779642163e-19, 0.0010372046403615324], [-2.7353578633579414e-19, 13.895863910172977, -9.736378050678986e-19], [1.638214487909542, -5.574082290069509e-19, 7.356124359189923]]) forces = [[-1.09541214e-29 5.56479215e-10 -3.89906813e-29] [-1.09541214e-29 5.56479215e-10 -3.89906813e-29] [ 1.09541214e-29 -5.56479215e-10 3.89906813e-29] [ 1.09541214e-29 -5.56479215e-10 3.89906813e-29] [-1.84977613e-29 9.39702906e-10 -6.58419139e-29] [-1.84977613e-29 9.39702906e-10 -6.58419139e-29] [ 1.84977613e-29 -9.39702906e-10 6.58419139e-29] [ 1.84977613e-29 -9.39702906e-10 6.58419139e-29] [ 3.62992011e-10 2.39066593e-29 -4.35063860e-10] [-3.62992011e-10 -2.39066593e-29 4.35063860e-10] [ 3.62992011e-10 2.39066593e-29 -4.35063860e-10] [-3.62992011e-10 -2.39066593e-29 4.35063860e-10] [ 2.28062207e-09 7.35060191e-29 -1.65907583e-09] [-2.28062207e-09 -7.35060191e-29 1.65907583e-09] [ 2.28062207e-09 7.35060191e-29 -1.65907583e-09] [-2.28062207e-09 -7.35060191e-29 1.65907583e-09] [-4.93783575e-10 5.09445142e-11 2.12020974e-09] [ 4.93783575e-10 5.09445142e-11 -2.12020974e-09] [-4.93783575e-10 5.09445142e-11 2.12020974e-09] [ 4.93783575e-10 5.09445142e-11 -2.12020974e-09] [ 4.93783575e-10 -5.09445142e-11 -2.12020974e-09] [-4.93783575e-10 -5.09445142e-11 2.12020974e-09] [ 4.93783575e-10 -5.09445142e-11 -2.12020974e-09] [-4.93783575e-10 -5.09445142e-11 2.12020974e-09] [ 2.01621922e-10 9.02424618e-10 -2.51524821e-10] [-2.01621922e-10 9.02424618e-10 2.51524821e-10] [ 2.01621922e-10 9.02424618e-10 -2.51524821e-10] [-2.01621922e-10 9.02424618e-10 2.51524821e-10] [-2.01621922e-10 -9.02424618e-10 2.51524821e-10] [ 2.01621922e-10 -9.02424618e-10 -2.51524821e-10] [-2.01621922e-10 -9.02424618e-10 2.51524821e-10] [ 2.01621922e-10 -9.02424618e-10 -2.51524821e-10] [ 8.83693996e-10 -1.03739781e-10 -1.22338110e-09] [-8.83693996e-10 -1.03739781e-10 1.22338110e-09] [ 8.83693996e-10 -1.03739781e-10 -1.22338110e-09] [-8.83693996e-10 -1.03739781e-10 1.22338110e-09] [-8.83693996e-10 1.03739781e-10 1.22338110e-09] [ 8.83693996e-10 1.03739781e-10 -1.22338110e-09] [-8.83693996e-10 1.03739781e-10 1.22338110e-09] [ 8.83693996e-10 1.03739781e-10 -1.22338110e-09] [-3.20740133e-09 9.19593160e-10 -2.01214804e-09] [ 3.20740133e-09 9.19593160e-10 2.01214804e-09] [-3.20740133e-09 9.19593160e-10 -2.01214804e-09] [ 3.20740133e-09 9.19593160e-10 2.01214804e-09] [ 3.20740133e-09 -9.19593160e-10 2.01214804e-09] [-3.20740133e-09 -9.19593160e-10 -2.01214804e-09] [ 3.20740133e-09 -9.19593160e-10 2.01214804e-09] [-3.20740133e-09 -9.19593160e-10 -2.01214804e-09] [-4.22430785e-10 -1.50935480e-09 5.71236572e-10] [ 4.22430785e-10 -1.50935480e-09 -5.71236572e-10] [-4.22430785e-10 -1.50935480e-09 5.71236572e-10] [ 4.22430785e-10 -1.50935480e-09 -5.71236572e-10] [ 4.22430785e-10 1.50935480e-09 -5.71236572e-10] [-4.22430785e-10 1.50935480e-09 5.71236572e-10] [ 4.22430785e-10 1.50935480e-09 -5.71236572e-10] [-4.22430785e-10 1.50935480e-09 5.71236572e-10] [ 1.47636708e-09 -2.77292242e-09 1.87850418e-09] [-1.47636708e-09 -2.77292242e-09 -1.87850418e-09] [ 1.47636708e-09 -2.77292242e-09 1.87850418e-09] [-1.47636708e-09 -2.77292242e-09 -1.87850418e-09] [-1.47636708e-09 2.77292242e-09 -1.87850418e-09] [ 1.47636708e-09 2.77292242e-09 1.87850418e-09] [-1.47636708e-09 2.77292242e-09 -1.87850418e-09] [ 1.47636708e-09 2.77292242e-09 1.87850418e-09] [-2.45304450e-09 -1.93366055e-09 -6.95920363e-10] [ 2.45304450e-09 -1.93366055e-09 6.95920363e-10] [-2.45304450e-09 -1.93366055e-09 -6.95920363e-10] [ 2.45304450e-09 -1.93366055e-09 6.95920363e-10] [ 2.45304450e-09 1.93366055e-09 6.95920363e-10] [-2.45304450e-09 1.93366055e-09 -6.95920363e-10] [ 2.45304450e-09 1.93366055e-09 6.95920363e-10] [-2.45304450e-09 1.93366055e-09 -6.95920363e-10]] stress = [-4.64593224e-12 -1.50059615e-11 -1.38378871e-11 2.27837410e-31 1.35446124e-11 1.92427563e-31] energy per atom = -6.691582626342472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0