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 16:30:40 -481.037386 0.8403 BFGS: 1 16:30:40 -481.256964 0.6171 BFGS: 2 16:30:40 -481.401360 0.3911 BFGS: 3 16:30:41 -481.516130 0.4123 BFGS: 4 16:30:41 -481.567673 0.1954 BFGS: 5 16:30:41 -481.593941 0.1697 BFGS: 6 16:30:41 -481.621032 0.1859 BFGS: 7 16:30:41 -481.643413 0.1666 BFGS: 8 16:30:41 -481.659321 0.1236 BFGS: 9 16:30:42 -481.671383 0.1297 BFGS: 10 16:30:42 -481.682850 0.1332 BFGS: 11 16:30:42 -481.692766 0.1168 BFGS: 12 16:30:42 -481.701435 0.1203 BFGS: 13 16:30:42 -481.710432 0.1215 BFGS: 14 16:30:42 -481.719449 0.0993 BFGS: 15 16:30:43 -481.726088 0.0879 BFGS: 16 16:30:43 -481.730006 0.0849 BFGS: 17 16:30:43 -481.733111 0.0808 BFGS: 18 16:30:43 -481.736938 0.0826 BFGS: 19 16:30:43 -481.741312 0.0845 BFGS: 20 16:30:44 -481.745519 0.0760 BFGS: 21 16:30:44 -481.749579 0.0804 BFGS: 22 16:30:45 -481.754301 0.0789 BFGS: 23 16:30:46 -481.759873 0.0933 BFGS: 24 16:30:46 -481.765290 0.0707 BFGS: 25 16:30:46 -481.769477 0.0954 BFGS: 26 16:30:47 -481.772734 0.1018 BFGS: 27 16:30:47 -481.776108 0.0887 BFGS: 28 16:30:48 -481.778896 0.0652 BFGS: 29 16:30:48 -481.780806 0.0656 BFGS: 30 16:30:49 -481.781848 0.0472 BFGS: 31 16:30:49 -481.782566 0.0291 BFGS: 32 16:30:49 -481.783259 0.0306 BFGS: 33 16:30:50 -481.784003 0.0358 BFGS: 34 16:30:50 -481.784782 0.0466 BFGS: 35 16:30:50 -481.785547 0.0417 BFGS: 36 16:30:50 -481.786177 0.0255 BFGS: 37 16:30:51 -481.786599 0.0247 BFGS: 38 16:30:51 -481.786877 0.0223 BFGS: 39 16:30:51 -481.787104 0.0210 BFGS: 40 16:30:52 -481.787324 0.0222 BFGS: 41 16:30:52 -481.787525 0.0235 BFGS: 42 16:30:52 -481.787671 0.0244 BFGS: 43 16:30:52 -481.787756 0.0247 BFGS: 44 16:30:53 -481.787814 0.0247 BFGS: 45 16:30:53 -481.787882 0.0245 BFGS: 46 16:30:54 -481.788004 0.0241 BFGS: 47 16:30:54 -481.788239 0.0233 BFGS: 48 16:30:55 -481.788628 0.0309 BFGS: 49 16:30:55 -481.789077 0.0296 BFGS: 50 16:30:55 -481.789377 0.0196 BFGS: 51 16:30:56 -481.789532 0.0191 BFGS: 52 16:30:56 -481.789663 0.0189 BFGS: 53 16:30:56 -481.789848 0.0183 BFGS: 54 16:30:57 -481.790081 0.0203 BFGS: 55 16:30:57 -481.790323 0.0185 BFGS: 56 16:30:58 -481.790572 0.0222 BFGS: 57 16:30:58 -481.790893 0.0270 BFGS: 58 16:30:58 -481.791301 0.0306 BFGS: 59 16:30:59 -481.791690 0.0269 BFGS: 60 16:30:59 -481.791913 0.0141 BFGS: 61 16:31:00 -481.792044 0.0138 BFGS: 62 16:31:00 -481.792206 0.0161 BFGS: 63 16:31:00 -481.792461 0.0206 BFGS: 64 16:31:00 -481.792770 0.0222 BFGS: 65 16:31:01 -481.793023 0.0145 BFGS: 66 16:31:01 -481.793205 0.0176 BFGS: 67 16:31:01 -481.793385 0.0182 BFGS: 68 16:31:02 -481.793591 0.0158 BFGS: 69 16:31:02 -481.793742 0.0112 BFGS: 70 16:31:02 -481.793796 0.0055 BFGS: 71 16:31:03 -481.793810 0.0049 BFGS: 72 16:31:03 -481.793817 0.0035 BFGS: 73 16:31:04 -481.793827 0.0036 BFGS: 74 16:31:04 -481.793832 0.0036 BFGS: 75 16:31:04 -481.793834 0.0036 BFGS: 76 16:31:05 -481.793835 0.0035 BFGS: 77 16:31:05 -481.793838 0.0035 BFGS: 78 16:31:06 -481.793843 0.0033 BFGS: 79 16:31:06 -481.793854 0.0048 BFGS: 80 16:31:07 -481.793869 0.0049 BFGS: 81 16:31:07 -481.793880 0.0040 BFGS: 82 16:31:08 -481.793884 0.0036 BFGS: 83 16:31:08 -481.793887 0.0030 BFGS: 84 16:31:08 -481.793891 0.0025 BFGS: 85 16:31:09 -481.793898 0.0031 BFGS: 86 16:31:09 -481.793907 0.0032 BFGS: 87 16:31:09 -481.793913 0.0017 BFGS: 88 16:31:09 -481.793915 0.0015 BFGS: 89 16:31:09 -481.793916 0.0015 BFGS: 90 16:31:09 -481.793916 0.0015 BFGS: 91 16:31:09 -481.793916 0.0014 BFGS: 92 16:31:09 -481.793917 0.0014 BFGS: 93 16:31:09 -481.793917 0.0014 BFGS: 94 16:31:09 -481.793917 0.0014 BFGS: 95 16:31:10 -481.793918 0.0013 BFGS: 96 16:31:10 -481.793920 0.0016 BFGS: 97 16:31:11 -481.793925 0.0026 BFGS: 98 16:31:11 -481.793933 0.0032 BFGS: 99 16:31:11 -481.793943 0.0028 BFGS: 100 16:31:12 -481.793948 0.0012 BFGS: 101 16:31:12 -481.793949 0.0002 BFGS: 102 16:31:13 -481.793949 0.0001 BFGS: 103 16:31:13 -481.793949 0.0001 BFGS: 104 16:31:14 -481.793949 0.0001 BFGS: 105 16:31:14 -481.793949 0.0001 BFGS: 106 16:31:15 -481.793949 0.0001 BFGS: 107 16:31:15 -481.793949 0.0001 BFGS: 108 16:31:15 -481.793949 0.0001 BFGS: 109 16:31:15 -481.793949 0.0001 BFGS: 110 16:31:16 -481.793949 0.0000 BFGS: 111 16:31:16 -481.793949 0.0000 BFGS: 112 16:31:17 -481.793949 0.0000 BFGS: 113 16:31:17 -481.793949 0.0000 BFGS: 114 16:31:18 -481.793949 0.0000 BFGS: 115 16:31:18 -481.793949 0.0000 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