element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 16:18:10 -158.451072 2.799117 BFGS: 1 16:18:10 -159.017344 1.314621 BFGS: 2 16:18:10 -159.303057 1.375448 BFGS: 3 16:18:10 -159.628882 1.479024 BFGS: 4 16:18:10 -159.875885 1.547929 BFGS: 5 16:18:10 -160.085127 1.578415 BFGS: 6 16:18:10 -160.270860 1.581029 BFGS: 7 16:18:10 -160.439593 1.564918 BFGS: 8 16:18:10 -160.594888 1.536674 BFGS: 9 16:18:10 -160.738962 1.500350 BFGS: 10 16:18:10 -160.873500 1.458662 BFGS: 11 16:18:10 -160.999840 1.413524 BFGS: 12 16:18:10 -161.119072 1.366342 BFGS: 13 16:18:11 -161.232114 1.318203 BFGS: 14 16:18:11 -161.339773 1.269995 BFGS: 15 16:18:11 -161.442792 1.222490 BFGS: 16 16:18:11 -161.541887 1.176395 BFGS: 17 16:18:11 -161.637771 1.132379 BFGS: 18 16:18:11 -161.731163 1.091083 BFGS: 19 16:18:11 -161.822785 1.053104 BFGS: 20 16:18:11 -161.913337 1.019074 BFGS: 21 16:18:11 -162.003492 0.989872 BFGS: 22 16:18:11 -162.093815 0.965672 BFGS: 23 16:18:11 -162.184887 0.947586 BFGS: 24 16:18:11 -162.276817 0.933728 BFGS: 25 16:18:11 -162.368849 0.922139 BFGS: 26 16:18:11 -162.461006 0.912094 BFGS: 27 16:18:11 -162.553362 0.903467 BFGS: 28 16:18:11 -162.645969 0.895691 BFGS: 29 16:18:11 -162.738843 0.888897 BFGS: 30 16:18:11 -162.831929 0.881065 BFGS: 31 16:18:11 -162.924598 0.871755 BFGS: 32 16:18:11 -163.016958 0.863723 BFGS: 33 16:18:11 -163.108914 0.854545 BFGS: 34 16:18:11 -163.200409 0.844457 BFGS: 35 16:18:11 -163.291722 0.837381 BFGS: 36 16:18:11 -163.383136 0.832117 BFGS: 37 16:18:11 -163.474803 0.826827 BFGS: 38 16:18:11 -163.566333 0.817617 BFGS: 39 16:18:11 -163.657087 0.813196 BFGS: 40 16:18:11 -163.747342 0.821504 BFGS: 41 16:18:11 -163.837167 0.828634 BFGS: 42 16:18:11 -163.926569 0.834732 BFGS: 43 16:18:11 -164.015502 0.839842 BFGS: 44 16:18:11 -164.103895 0.844036 BFGS: 45 16:18:11 -164.191666 0.847370 BFGS: 46 16:18:11 -164.278680 0.850510 BFGS: 47 16:18:11 -164.364654 0.853132 BFGS: 48 16:18:11 -164.449451 0.854698 BFGS: 49 16:18:11 -164.532905 0.855534 BFGS: 50 16:18:11 -164.614848 0.855550 BFGS: 51 16:18:11 -164.695105 0.854733 BFGS: 52 16:18:11 -164.773488 0.853050 BFGS: 53 16:18:11 -164.849801 0.850461 BFGS: 54 16:18:11 -164.923838 0.846923 BFGS: 55 16:18:11 -164.995389 0.842389 BFGS: 56 16:18:11 -165.064242 0.836814 BFGS: 57 16:18:11 -165.130186 0.830159 BFGS: 58 16:18:11 -165.193019 0.822396 BFGS: 59 16:18:11 -165.252554 0.813516 BFGS: 60 16:18:11 -165.308630 0.803537 BFGS: 61 16:18:11 -165.361117 0.792515 BFGS: 62 16:18:11 -165.409934 0.780545 BFGS: 63 16:18:11 -165.455056 0.767781 BFGS: 64 16:18:11 -165.496325 0.753348 BFGS: 65 16:18:11 -165.533866 0.738957 BFGS: 66 16:18:11 -165.568010 0.724265 BFGS: 67 16:18:11 -165.599262 0.709216 BFGS: 68 16:18:11 -165.628152 0.695821 BFGS: 69 16:18:11 -165.655216 0.683201 BFGS: 70 16:18:11 -165.680988 0.672216 BFGS: 71 16:18:11 -165.706015 0.662774 BFGS: 72 16:18:11 -165.730735 0.655229 BFGS: 73 16:18:11 -165.755500 0.649286 BFGS: 74 16:18:11 -165.780500 0.644861 BFGS: 75 16:18:11 -165.805826 0.641340 BFGS: 76 16:18:11 -165.831462 0.638235 BFGS: 77 16:18:11 -165.857379 0.635076 BFGS: 78 16:18:11 -165.883744 0.632229 BFGS: 79 16:18:11 -165.910397 0.628091 BFGS: 80 16:18:11 -165.937346 0.622730 BFGS: 81 16:18:11 -165.964666 0.615777 BFGS: 82 16:18:11 -165.992388 0.607433 BFGS: 83 16:18:11 -166.020576 0.597634 BFGS: 84 16:18:11 -166.049242 0.586586 BFGS: 85 16:18:12 -166.078375 0.574589 BFGS: 86 16:18:12 -166.107901 0.561817 BFGS: 87 16:18:12 -166.137925 0.547917 BFGS: 88 16:18:12 -166.168471 0.532990 BFGS: 89 16:18:12 -166.199584 0.517052 BFGS: 90 16:18:12 -166.231184 0.501581 BFGS: 91 16:18:12 -166.263124 0.486816 BFGS: 92 16:18:12 -166.295823 0.470000 BFGS: 93 16:18:12 -166.329700 0.451288 BFGS: 94 16:18:12 -166.365230 0.429259 BFGS: 95 16:18:12 -166.402376 0.405002 BFGS: 96 16:18:12 -166.439681 0.376046 BFGS: 97 16:18:12 -166.478328 0.341788 BFGS: 98 16:18:12 -166.511229 0.334398 BFGS: 99 16:18:12 -166.547608 0.281296 BFGS: 100 16:18:12 -166.569017 0.336509 BFGS: 101 16:18:12 -166.586829 0.351292 BFGS: 102 16:18:12 -166.601999 0.340765 BFGS: 103 16:18:12 -166.614431 0.302225 BFGS: 104 16:18:12 -166.624347 0.237545 BFGS: 105 16:18:12 -166.631306 0.160169 BFGS: 106 16:18:12 -166.635391 0.116143 BFGS: 107 16:18:12 -166.637136 0.103247 BFGS: 108 16:18:12 -166.638236 0.102626 BFGS: 109 16:18:12 -166.641204 0.131333 BFGS: 110 16:18:12 -166.643965 0.156793 BFGS: 111 16:18:12 -166.646524 0.158384 BFGS: 112 16:18:12 -166.648597 0.149647 BFGS: 113 16:18:12 -166.649996 0.148371 BFGS: 114 16:18:12 -166.651054 0.139273 BFGS: 115 16:18:12 -166.652252 0.127222 BFGS: 116 16:18:12 -166.654222 0.106771 BFGS: 117 16:18:12 -166.657467 0.121336 BFGS: 118 16:18:12 -166.661829 0.139419 BFGS: 119 16:18:12 -166.666086 0.100573 BFGS: 120 16:18:12 -166.667904 0.083404 BFGS: 121 16:18:12 -166.668389 0.090285 BFGS: 122 16:18:12 -166.668547 0.095394 BFGS: 123 16:18:12 -166.668601 0.095916 BFGS: 124 16:18:12 -166.668655 0.099767 BFGS: 125 16:18:12 -166.668768 0.105044 BFGS: 126 16:18:12 -166.669044 0.115468 BFGS: 127 16:18:12 -166.669743 0.132135 BFGS: 128 16:18:12 -166.671201 0.153108 BFGS: 129 16:18:12 -166.674567 0.169118 BFGS: 130 16:18:12 -166.678317 0.174396 BFGS: 131 16:18:12 -166.682749 0.183058 BFGS: 132 16:18:12 -166.687483 0.181122 BFGS: 133 16:18:12 -166.692030 0.269316 BFGS: 134 16:18:12 -166.697425 0.273607 BFGS: 135 16:18:12 -166.702361 0.258440 BFGS: 136 16:18:12 -166.705606 0.227440 BFGS: 137 16:18:12 -166.708029 0.174393 BFGS: 138 16:18:12 -166.711113 0.144242 BFGS: 139 16:18:12 -166.713193 0.099012 BFGS: 140 16:18:12 -166.714344 0.064852 BFGS: 141 16:18:13 -166.715313 0.048706 BFGS: 142 16:18:13 -166.715611 0.053861 BFGS: 143 16:18:13 -166.715768 0.059049 BFGS: 144 16:18:13 -166.715987 0.063385 BFGS: 145 16:18:13 -166.716532 0.069586 BFGS: 146 16:18:13 -166.717809 0.076906 BFGS: 147 16:18:13 -166.720369 0.081608 BFGS: 148 16:18:13 -166.723107 0.078922 BFGS: 149 16:18:13 -166.726020 0.071019 BFGS: 150 16:18:13 -166.728911 0.059020 BFGS: 151 16:18:13 -166.731502 0.046038 BFGS: 152 16:18:13 -166.733453 0.028149 BFGS: 153 16:18:13 -166.734296 0.005364 BFGS: 154 16:18:13 -166.734318 0.002487 BFGS: 155 16:18:13 -166.734327 0.000451 BFGS: 156 16:18:14 -166.734327 0.000185 BFGS: 157 16:18:14 -166.734327 0.000067 BFGS: 158 16:18:14 -166.734327 0.000008 BFGS: 159 16:18:14 -166.734327 0.000001 BFGS: 160 16:18:14 -166.734327 0.000000 BFGS: 161 16:18:14 -166.734327 0.000000 BFGS: 162 16:18:14 -166.734327 0.000000 Minimization converged after 162 steps. Maximum force component: 3.336613982503345e-09 eV/Angstrom Maximum stress component: 3.4997581331099456e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 9.62709273e-01 3.64598561e-32] [5.00000000e-01 3.72907266e-02 5.00000000e-01] [3.72907266e-02 5.00000000e-01 7.50000000e-01] [9.62709273e-01 5.00000000e-01 2.50000000e-01] [2.97882293e-01 2.97882293e-01 6.25000000e-01] [7.02117707e-01 7.02117707e-01 1.25000000e-01] [7.02117707e-01 2.97882293e-01 3.75000000e-01] [2.97882293e-01 7.02117707e-01 8.75000000e-01] [7.04600945e-01 1.75135146e-01 1.29124374e-01] [2.95399055e-01 8.24864854e-01 6.29124374e-01] [8.24864854e-01 7.04600945e-01 8.79124374e-01] [1.75135146e-01 2.95399055e-01 3.79124374e-01] [2.95399055e-01 1.75135146e-01 8.70875626e-01] [7.04600945e-01 8.24864854e-01 3.70875626e-01] [1.75135146e-01 7.04600945e-01 1.20875626e-01] [8.24864854e-01 2.95399055e-01 6.20875626e-01] [5.89561414e-01 9.42206022e-01 9.06029717e-02] [4.10438586e-01 5.77939780e-02 5.90602972e-01] [5.77939780e-02 5.89561414e-01 8.40602972e-01] [9.42206022e-01 4.10438586e-01 3.40602972e-01] [4.10438586e-01 9.42206022e-01 9.09397028e-01] [5.89561414e-01 5.77939780e-02 4.09397028e-01] [9.42206022e-01 5.89561414e-01 1.59397028e-01] [5.77939780e-02 4.10438586e-01 6.59397028e-01]] cellpar = Cell([[5.4594013967312325, -2.735464468136414e-36, 4.0556866203081696e-37], [-4.871578194916298e-36, 5.459401396731232, 1.6631970860609562e-17], [3.330605655617301e-36, 4.950886750623948e-17, 16.330323439785143]]) forces = [[ 8.61341666e-30 2.58112313e-10 7.73452294e-28] [ 2.30320913e-46 -2.58112313e-10 -8.12099355e-28] [-2.58112313e-10 4.84504687e-30 -3.22058843e-30] [ 2.58112313e-10 -4.30670833e-30 -2.57647075e-29] [-1.42923438e-09 -1.42923438e-09 -4.35333241e-27] [ 1.42923438e-09 1.42923438e-09 4.34930667e-27] [ 1.42923438e-09 -1.42923438e-09 -4.35615042e-27] [-1.42923438e-09 1.42923438e-09 4.36057873e-27] [ 1.25806784e-09 1.31089398e-09 1.27670170e-09] [-1.25806784e-09 -1.31089398e-09 1.27670170e-09] [-1.31089398e-09 1.25806784e-09 1.27670170e-09] [ 1.31089398e-09 -1.25806784e-09 1.27670170e-09] [-1.25806784e-09 1.31089398e-09 -1.27670170e-09] [ 1.25806784e-09 -1.31089398e-09 -1.27670170e-09] [ 1.31089398e-09 1.25806784e-09 -1.27670170e-09] [-1.31089398e-09 -1.25806784e-09 -1.27670170e-09] [-2.87332123e-10 -3.33661398e-09 1.29525458e-10] [ 2.87332123e-10 3.33661398e-09 1.29525458e-10] [ 3.33661398e-09 -2.87332123e-10 1.29525458e-10] [-3.33661398e-09 2.87332123e-10 1.29525458e-10] [ 2.87332123e-10 -3.33661398e-09 -1.29525458e-10] [-2.87332123e-10 3.33661398e-09 -1.29525458e-10] [-3.33661398e-09 -2.87332123e-10 -1.29525458e-10] [ 3.33661398e-09 2.87332123e-10 -1.29525458e-10]] stress = [-3.26466326e-12 -3.26466326e-12 -3.49975813e-11 -7.04612326e-27 -3.31811847e-33 -7.36770305e-49] energy per atom = -6.947263610435551 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0