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 18:58:10 -158.451072 2.7991 BFGS: 1 18:58:10 -159.017344 1.3146 BFGS: 2 18:58:10 -159.303057 1.3754 BFGS: 3 18:58:10 -159.628882 1.4790 BFGS: 4 18:58:10 -159.875885 1.5479 BFGS: 5 18:58:10 -160.085127 1.5784 BFGS: 6 18:58:10 -160.270860 1.5810 BFGS: 7 18:58:10 -160.439593 1.5649 BFGS: 8 18:58:10 -160.594888 1.5367 BFGS: 9 18:58:10 -160.738962 1.5004 BFGS: 10 18:58:10 -160.873500 1.4587 BFGS: 11 18:58:10 -160.999840 1.4135 BFGS: 12 18:58:10 -161.119072 1.3663 BFGS: 13 18:58:10 -161.232114 1.3182 BFGS: 14 18:58:10 -161.339773 1.2700 BFGS: 15 18:58:10 -161.442792 1.2225 BFGS: 16 18:58:10 -161.541887 1.1764 BFGS: 17 18:58:10 -161.637771 1.1324 BFGS: 18 18:58:10 -161.731163 1.0911 BFGS: 19 18:58:10 -161.822785 1.0531 BFGS: 20 18:58:10 -161.913337 1.0191 BFGS: 21 18:58:10 -162.003492 0.9899 BFGS: 22 18:58:10 -162.093815 0.9657 BFGS: 23 18:58:10 -162.184887 0.9476 BFGS: 24 18:58:10 -162.276817 0.9337 BFGS: 25 18:58:10 -162.368849 0.9221 BFGS: 26 18:58:10 -162.461006 0.9121 BFGS: 27 18:58:10 -162.553362 0.9035 BFGS: 28 18:58:10 -162.645969 0.8957 BFGS: 29 18:58:10 -162.738843 0.8889 BFGS: 30 18:58:10 -162.831929 0.8811 BFGS: 31 18:58:10 -162.924598 0.8718 BFGS: 32 18:58:10 -163.016958 0.8637 BFGS: 33 18:58:10 -163.108914 0.8545 BFGS: 34 18:58:10 -163.200409 0.8445 BFGS: 35 18:58:10 -163.291722 0.8374 BFGS: 36 18:58:11 -163.383136 0.8321 BFGS: 37 18:58:11 -163.474803 0.8268 BFGS: 38 18:58:11 -163.566333 0.8176 BFGS: 39 18:58:11 -163.657087 0.8132 BFGS: 40 18:58:11 -163.747342 0.8215 BFGS: 41 18:58:11 -163.837167 0.8286 BFGS: 42 18:58:11 -163.926569 0.8347 BFGS: 43 18:58:11 -164.015502 0.8398 BFGS: 44 18:58:11 -164.103895 0.8440 BFGS: 45 18:58:11 -164.191666 0.8474 BFGS: 46 18:58:11 -164.278680 0.8505 BFGS: 47 18:58:11 -164.364654 0.8531 BFGS: 48 18:58:11 -164.449451 0.8547 BFGS: 49 18:58:11 -164.532905 0.8555 BFGS: 50 18:58:11 -164.614848 0.8555 BFGS: 51 18:58:11 -164.695105 0.8547 BFGS: 52 18:58:11 -164.773488 0.8530 BFGS: 53 18:58:11 -164.849801 0.8505 BFGS: 54 18:58:11 -164.923838 0.8469 BFGS: 55 18:58:11 -164.995389 0.8424 BFGS: 56 18:58:11 -165.064242 0.8368 BFGS: 57 18:58:11 -165.130186 0.8302 BFGS: 58 18:58:11 -165.193019 0.8224 BFGS: 59 18:58:11 -165.252554 0.8135 BFGS: 60 18:58:11 -165.308630 0.8035 BFGS: 61 18:58:11 -165.361117 0.7925 BFGS: 62 18:58:11 -165.409934 0.7805 BFGS: 63 18:58:11 -165.455056 0.7678 BFGS: 64 18:58:11 -165.496325 0.7533 BFGS: 65 18:58:11 -165.533866 0.7390 BFGS: 66 18:58:11 -165.568010 0.7243 BFGS: 67 18:58:11 -165.599262 0.7092 BFGS: 68 18:58:11 -165.628152 0.6958 BFGS: 69 18:58:11 -165.655216 0.6832 BFGS: 70 18:58:11 -165.680988 0.6722 BFGS: 71 18:58:11 -165.706015 0.6628 BFGS: 72 18:58:11 -165.730735 0.6552 BFGS: 73 18:58:11 -165.755500 0.6493 BFGS: 74 18:58:11 -165.780500 0.6449 BFGS: 75 18:58:11 -165.805826 0.6413 BFGS: 76 18:58:11 -165.831462 0.6382 BFGS: 77 18:58:11 -165.857379 0.6351 BFGS: 78 18:58:11 -165.883744 0.6322 BFGS: 79 18:58:11 -165.910397 0.6281 BFGS: 80 18:58:11 -165.937346 0.6227 BFGS: 81 18:58:11 -165.964666 0.6158 BFGS: 82 18:58:11 -165.992388 0.6074 BFGS: 83 18:58:11 -166.020576 0.5976 BFGS: 84 18:58:11 -166.049242 0.5866 BFGS: 85 18:58:11 -166.078375 0.5746 BFGS: 86 18:58:11 -166.107901 0.5618 BFGS: 87 18:58:11 -166.137925 0.5479 BFGS: 88 18:58:11 -166.168471 0.5330 BFGS: 89 18:58:11 -166.199584 0.5171 BFGS: 90 18:58:11 -166.231184 0.5016 BFGS: 91 18:58:11 -166.263124 0.4868 BFGS: 92 18:58:11 -166.295823 0.4700 BFGS: 93 18:58:11 -166.329700 0.4513 BFGS: 94 18:58:11 -166.365230 0.4293 BFGS: 95 18:58:11 -166.402376 0.4050 BFGS: 96 18:58:11 -166.439681 0.3760 BFGS: 97 18:58:11 -166.478328 0.3418 BFGS: 98 18:58:11 -166.511229 0.3344 BFGS: 99 18:58:11 -166.547608 0.2813 BFGS: 100 18:58:11 -166.569017 0.3365 BFGS: 101 18:58:11 -166.586829 0.3513 BFGS: 102 18:58:11 -166.601999 0.3408 BFGS: 103 18:58:11 -166.614431 0.3022 BFGS: 104 18:58:11 -166.624347 0.2375 BFGS: 105 18:58:11 -166.631306 0.1602 BFGS: 106 18:58:11 -166.635391 0.1161 BFGS: 107 18:58:11 -166.637136 0.1032 BFGS: 108 18:58:11 -166.638236 0.1026 BFGS: 109 18:58:11 -166.641204 0.1313 BFGS: 110 18:58:11 -166.643965 0.1568 BFGS: 111 18:58:11 -166.646524 0.1584 BFGS: 112 18:58:11 -166.648597 0.1496 BFGS: 113 18:58:11 -166.649996 0.1484 BFGS: 114 18:58:11 -166.651054 0.1393 BFGS: 115 18:58:11 -166.652252 0.1272 BFGS: 116 18:58:11 -166.654222 0.1068 BFGS: 117 18:58:11 -166.657467 0.1213 BFGS: 118 18:58:11 -166.661829 0.1394 BFGS: 119 18:58:11 -166.666086 0.1006 BFGS: 120 18:58:11 -166.667904 0.0834 BFGS: 121 18:58:11 -166.668389 0.0903 BFGS: 122 18:58:11 -166.668547 0.0954 BFGS: 123 18:58:11 -166.668601 0.0959 BFGS: 124 18:58:11 -166.668655 0.0998 BFGS: 125 18:58:11 -166.668768 0.1050 BFGS: 126 18:58:11 -166.669044 0.1155 BFGS: 127 18:58:11 -166.669743 0.1321 BFGS: 128 18:58:11 -166.671201 0.1531 BFGS: 129 18:58:11 -166.674567 0.1691 BFGS: 130 18:58:11 -166.678317 0.1744 BFGS: 131 18:58:11 -166.682749 0.1831 BFGS: 132 18:58:11 -166.687483 0.1811 BFGS: 133 18:58:11 -166.692030 0.2693 BFGS: 134 18:58:11 -166.697425 0.2736 BFGS: 135 18:58:11 -166.702361 0.2584 BFGS: 136 18:58:11 -166.705606 0.2274 BFGS: 137 18:58:11 -166.708029 0.1744 BFGS: 138 18:58:11 -166.711113 0.1442 BFGS: 139 18:58:11 -166.713193 0.0990 BFGS: 140 18:58:11 -166.714344 0.0649 BFGS: 141 18:58:11 -166.715313 0.0487 BFGS: 142 18:58:11 -166.715611 0.0539 BFGS: 143 18:58:11 -166.715768 0.0590 BFGS: 144 18:58:11 -166.715987 0.0634 BFGS: 145 18:58:11 -166.716532 0.0696 BFGS: 146 18:58:11 -166.717809 0.0769 BFGS: 147 18:58:11 -166.720369 0.0816 BFGS: 148 18:58:11 -166.723107 0.0789 BFGS: 149 18:58:11 -166.726020 0.0710 BFGS: 150 18:58:11 -166.728911 0.0590 BFGS: 151 18:58:11 -166.731502 0.0460 BFGS: 152 18:58:11 -166.733453 0.0281 BFGS: 153 18:58:11 -166.734296 0.0054 BFGS: 154 18:58:11 -166.734318 0.0025 BFGS: 155 18:58:11 -166.734327 0.0005 BFGS: 156 18:58:11 -166.734327 0.0002 BFGS: 157 18:58:11 -166.734327 0.0001 BFGS: 158 18:58:11 -166.734327 0.0000 BFGS: 159 18:58:11 -166.734327 0.0000 BFGS: 160 18:58:11 -166.734327 0.0000 BFGS: 161 18:58:11 -166.734327 0.0000 BFGS: 162 18:58:11 -166.734327 0.0000 Minimization converged after 162 steps. Maximum force component: 3.3365940331833714e-09 eV/Angstrom Maximum stress component: 3.499681541394071e-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 1.74780872e-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([[5.459401396731234, -9.128387232244374e-36, 4.055686620102656e-37], [4.872564835470543e-36, 5.459401396731234, -2.5150030464934933e-17], [3.330605655598936e-36, -7.793725336392063e-17, 16.330323439785158]]) forces = [[ 4.30670833e-30 2.58105356e-10 -1.18902368e-27] [ 4.30670833e-30 -2.58105356e-10 1.18902368e-27] [-2.58105356e-10 -3.23003125e-30 4.62959587e-30] [ 2.58105356e-10 -4.31564830e-46 1.91741614e-47] [-1.42925308e-09 -1.42925308e-09 6.58328833e-27] [ 1.42925308e-09 1.42925308e-09 -6.58902500e-27] [ 1.42925308e-09 -1.42925308e-09 6.58097353e-27] [-1.42925308e-09 1.42925308e-09 -6.58419412e-27] [ 1.25805908e-09 1.31085815e-09 1.27668965e-09] [-1.25805908e-09 -1.31085815e-09 1.27668965e-09] [-1.31085815e-09 1.25805908e-09 1.27668965e-09] [ 1.31085815e-09 -1.25805908e-09 1.27668965e-09] [-1.25805908e-09 1.31085815e-09 -1.27668965e-09] [ 1.25805908e-09 -1.31085815e-09 -1.27668965e-09] [ 1.31085815e-09 1.25805908e-09 -1.27668965e-09] [-1.31085815e-09 -1.25805908e-09 -1.27668965e-09] [-2.87327280e-10 -3.33659403e-09 1.29532664e-10] [ 2.87327280e-10 3.33659403e-09 1.29532664e-10] [ 3.33659403e-09 -2.87327280e-10 1.29532664e-10] [-3.33659403e-09 2.87327280e-10 1.29532664e-10] [ 2.87327280e-10 -3.33659403e-09 -1.29532664e-10] [-2.87327280e-10 3.33659403e-09 -1.29532664e-10] [-3.33659403e-09 -2.87327280e-10 -1.29532664e-10] [ 3.33659403e-09 2.87327280e-10 -1.29532664e-10]] stress = [-3.26400696e-12 -3.26400696e-12 -3.49968154e-11 -2.32444092e-26 -6.31983514e-47 -4.21104097e-62] energy per atom = -6.947263610435552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0