element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -214.874037 2.304407 BFGS: 1 15:47:53 -215.378886 1.170772 BFGS: 2 15:47:53 -215.536591 0.369690 BFGS: 3 15:47:53 -215.552530 0.316871 BFGS: 4 15:47:53 -215.568413 0.234824 BFGS: 5 15:47:53 -215.575525 0.217944 BFGS: 6 15:47:53 -215.597481 0.194331 BFGS: 7 15:47:53 -215.615584 0.230752 BFGS: 8 15:47:53 -215.638238 0.252865 BFGS: 9 15:47:53 -215.661529 0.288394 BFGS: 10 15:47:53 -215.684688 0.319305 BFGS: 11 15:47:53 -215.706786 0.329204 BFGS: 12 15:47:53 -215.727039 0.320285 BFGS: 13 15:47:53 -215.744813 0.295028 BFGS: 14 15:47:53 -215.760065 0.305208 BFGS: 15 15:47:53 -215.773032 0.308097 BFGS: 16 15:47:53 -215.784528 0.299810 BFGS: 17 15:47:53 -215.795600 0.276389 BFGS: 18 15:47:53 -215.806772 0.273141 BFGS: 19 15:47:53 -215.818020 0.252718 BFGS: 20 15:47:53 -215.828332 0.199588 BFGS: 21 15:47:53 -215.837501 0.141378 BFGS: 22 15:47:53 -215.845204 0.143307 BFGS: 23 15:47:53 -215.852213 0.145946 BFGS: 24 15:47:54 -215.858817 0.145354 BFGS: 25 15:47:54 -215.864341 0.117157 BFGS: 26 15:47:54 -215.867158 0.106931 BFGS: 27 15:47:54 -215.869055 0.097713 BFGS: 28 15:47:54 -215.870527 0.093541 BFGS: 29 15:47:54 -215.872886 0.086209 BFGS: 30 15:47:54 -215.875836 0.096607 BFGS: 31 15:47:54 -215.878933 0.106839 BFGS: 32 15:47:54 -215.881230 0.081391 BFGS: 33 15:47:54 -215.882640 0.051998 BFGS: 34 15:47:54 -215.883455 0.057650 BFGS: 35 15:47:54 -215.883949 0.059079 BFGS: 36 15:47:54 -215.884247 0.057609 BFGS: 37 15:47:54 -215.884526 0.054452 BFGS: 38 15:47:54 -215.884976 0.048521 BFGS: 39 15:47:54 -215.885724 0.047400 BFGS: 40 15:47:54 -215.886702 0.054505 BFGS: 41 15:47:54 -215.887538 0.046217 BFGS: 42 15:47:54 -215.888034 0.036244 BFGS: 43 15:47:54 -215.888388 0.039195 BFGS: 44 15:47:54 -215.888892 0.043513 BFGS: 45 15:47:54 -215.889578 0.050638 BFGS: 46 15:47:54 -215.890228 0.058176 BFGS: 47 15:47:54 -215.890633 0.061709 BFGS: 48 15:47:54 -215.890921 0.061390 BFGS: 49 15:47:54 -215.891327 0.057788 BFGS: 50 15:47:54 -215.892026 0.048722 BFGS: 51 15:47:54 -215.892964 0.035923 BFGS: 52 15:47:54 -215.893756 0.028499 BFGS: 53 15:47:54 -215.894118 0.029461 BFGS: 54 15:47:54 -215.894234 0.026989 BFGS: 55 15:47:54 -215.894283 0.025046 BFGS: 56 15:47:54 -215.894323 0.023810 BFGS: 57 15:47:54 -215.894378 0.022787 BFGS: 58 15:47:54 -215.894479 0.025963 BFGS: 59 15:47:54 -215.894667 0.034813 BFGS: 60 15:47:54 -215.894924 0.034097 BFGS: 61 15:47:54 -215.895129 0.019174 BFGS: 62 15:47:55 -215.895190 0.004551 BFGS: 63 15:47:55 -215.895196 0.000538 BFGS: 64 15:47:55 -215.895196 0.000170 BFGS: 65 15:47:55 -215.895196 0.000079 BFGS: 66 15:47:55 -215.895196 0.000021 BFGS: 67 15:47:55 -215.895196 0.000005 BFGS: 68 15:47:55 -215.895196 0.000001 BFGS: 69 15:47:55 -215.895196 0.000000 BFGS: 70 15:47:55 -215.895196 0.000000 BFGS: 71 15:47:55 -215.895196 0.000000 BFGS: 72 15:47:55 -215.895196 0.000000 Minimization converged after 72 steps. Maximum force component: 3.8667574586918844e-09 eV/Angstrom Maximum stress component: 6.738801900212702e-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 = [[0.00000000e+00 4.81958291e-02 0.00000000e+00] [5.00000000e-01 5.48195829e-01 0.00000000e+00] [3.54419413e-16 5.33525334e-01 5.00000000e-01] [5.00000000e-01 3.35253340e-02 5.00000000e-01] [4.12148922e-01 3.06656901e-01 2.98812597e-01] [5.87851078e-01 3.06656901e-01 7.01187403e-01] [9.12148922e-01 8.06656901e-01 2.98812597e-01] [8.78510785e-02 8.06656901e-01 7.01187403e-01] [3.60307069e-01 6.46447130e-01 3.80218910e-01] [6.39692931e-01 6.46447130e-01 6.19781090e-01] [8.60307069e-01 1.46447130e-01 3.80218910e-01] [1.39692931e-01 1.46447130e-01 6.19781090e-01] [7.71880498e-01 1.33828579e-02 7.40495525e-01] [2.28119502e-01 1.33828579e-02 2.59504475e-01] [2.71880498e-01 5.13382858e-01 7.40495525e-01] [7.28119502e-01 5.13382858e-01 2.59504475e-01] [4.74827548e-03 4.15980493e-03 2.29809763e-01] [9.95251725e-01 4.15980493e-03 7.70190237e-01] [5.04748275e-01 5.04159805e-01 2.29809763e-01] [4.95251725e-01 5.04159805e-01 7.70190237e-01] [6.76204091e-01 1.22527722e-01 5.83127083e-01] [3.23795909e-01 1.22527722e-01 4.16872917e-01] [1.76204091e-01 6.22527722e-01 5.83127083e-01] [8.23795909e-01 6.22527722e-01 4.16872917e-01]] cellpar = Cell([[6.9050864988235094, -8.044521511455217e-18, 0.18710587906705364], [-9.008102469975441e-18, 7.405416541515433, -5.042590604665768e-18], [1.6429506572171497, -5.951269377737378e-18, 6.564993673239441]]) forces = [[ 1.13454719e-27 -9.32693048e-10 6.35101236e-28] [ 1.13454719e-27 -9.32693048e-10 6.35101236e-28] [ 5.70659836e-28 -4.69130297e-10 3.19446180e-28] [ 5.70659836e-28 -4.69130297e-10 3.19446180e-28] [-7.42020895e-10 2.07376282e-09 -1.50168674e-09] [ 7.42020895e-10 2.07376282e-09 1.50168674e-09] [-7.42020895e-10 2.07376282e-09 -1.50168674e-09] [ 7.42020895e-10 2.07376282e-09 1.50168674e-09] [-8.56081112e-10 -1.11368849e-09 -5.01423919e-10] [ 8.56081112e-10 -1.11368849e-09 5.01423919e-10] [-8.56081112e-10 -1.11368849e-09 -5.01423919e-10] [ 8.56081112e-10 -1.11368849e-09 5.01423919e-10] [ 2.49303905e-09 -1.64008406e-09 1.81633968e-09] [-2.49303905e-09 -1.64008406e-09 -1.81633968e-09] [ 2.49303905e-09 -1.64008406e-09 1.81633968e-09] [-2.49303905e-09 -1.64008406e-09 -1.81633968e-09] [ 3.86675746e-09 5.06708843e-10 -2.72154082e-10] [-3.86675746e-09 5.06708843e-10 2.72154082e-10] [ 3.86675746e-09 5.06708843e-10 -2.72154082e-10] [-3.86675746e-09 5.06708843e-10 2.72154082e-10] [-1.62563408e-09 8.74210499e-10 -2.02551013e-09] [ 1.62563408e-09 8.74210499e-10 2.02551013e-09] [-1.62563408e-09 8.74210499e-10 -2.02551013e-09] [ 1.62563408e-09 8.74210499e-10 2.02551013e-09]] stress = [-1.28885236e-11 -6.80862631e-12 -6.73880190e-11 -3.29125862e-29 -1.69944967e-11 -9.16698068e-30] energy per atom = -8.99563315674643 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 15:48:04 -213.131005 3.996411 BFGS: 1 15:48:04 -214.440988 1.572600 BFGS: 2 15:48:04 -214.645303 0.516798 BFGS: 3 15:48:05 -214.664689 0.380174 BFGS: 4 15:48:05 -214.678146 0.363273 BFGS: 5 15:48:05 -214.699537 0.321046 BFGS: 6 15:48:05 -214.713082 0.304772 BFGS: 7 15:48:06 -214.736078 0.389521 BFGS: 8 15:48:06 -214.757850 0.412496 BFGS: 9 15:48:06 -214.779203 0.363603 BFGS: 10 15:48:06 -214.798904 0.279748 BFGS: 11 15:48:06 -214.815805 0.278079 BFGS: 12 15:48:07 -214.829466 0.273152 BFGS: 13 15:48:07 -214.840907 0.261532 BFGS: 14 15:48:07 -214.851998 0.240278 BFGS: 15 15:48:08 -214.863837 0.217784 BFGS: 16 15:48:08 -214.876453 0.189336 BFGS: 17 15:48:08 -214.888448 0.185392 BFGS: 18 15:48:08 -214.896804 0.189446 BFGS: 19 15:48:08 -214.904851 0.195777 BFGS: 20 15:48:08 -214.910901 0.185996 BFGS: 21 15:48:09 -214.917194 0.170091 BFGS: 22 15:48:09 -214.925338 0.163703 BFGS: 23 15:48:09 -214.934095 0.184349 BFGS: 24 15:48:09 -214.943715 0.183814 BFGS: 25 15:48:09 -214.953639 0.170998 BFGS: 26 15:48:09 -214.963249 0.161256 BFGS: 27 15:48:10 -214.972513 0.156258 BFGS: 28 15:48:10 -214.981232 0.149838 BFGS: 29 15:48:10 -214.989582 0.143588 BFGS: 30 15:48:10 -214.997320 0.135874 BFGS: 31 15:48:10 -215.003760 0.134295 BFGS: 32 15:48:10 -215.009211 0.131508 BFGS: 33 15:48:11 -215.013537 0.129041 BFGS: 34 15:48:11 -215.015982 0.129574 BFGS: 35 15:48:11 -215.018890 0.132783 BFGS: 36 15:48:11 -215.020971 0.136033 BFGS: 37 15:48:11 -215.023095 0.137596 BFGS: 38 15:48:11 -215.026163 0.135797 BFGS: 39 15:48:11 -215.030943 0.157980 BFGS: 40 15:48:11 -215.035297 0.167364 BFGS: 41 15:48:11 -215.039360 0.142591 BFGS: 42 15:48:11 -215.042905 0.089352 BFGS: 43 15:48:11 -215.045708 0.071847 BFGS: 44 15:48:12 -215.046927 0.063259 BFGS: 45 15:48:12 -215.048418 0.112323 BFGS: 46 15:48:12 -215.049551 0.121034 BFGS: 47 15:48:12 -215.051113 0.096834 BFGS: 48 15:48:12 -215.052465 0.052209 BFGS: 49 15:48:12 -215.053501 0.064014 BFGS: 50 15:48:12 -215.054267 0.066552 BFGS: 51 15:48:12 -215.055051 0.057658 BFGS: 52 15:48:12 -215.055709 0.035867 BFGS: 53 15:48:12 -215.055984 0.014226 BFGS: 54 15:48:12 -215.056035 0.008474 BFGS: 55 15:48:13 -215.056041 0.007839 BFGS: 56 15:48:13 -215.056044 0.007492 BFGS: 57 15:48:13 -215.056051 0.007047 BFGS: 58 15:48:13 -215.056064 0.007494 BFGS: 59 15:48:13 -215.056092 0.011123 BFGS: 60 15:48:14 -215.056149 0.017566 BFGS: 61 15:48:14 -215.056260 0.024500 BFGS: 62 15:48:14 -215.056429 0.027247 BFGS: 63 15:48:14 -215.056608 0.020264 BFGS: 64 15:48:14 -215.056708 0.008034 BFGS: 65 15:48:15 -215.056731 0.004029 BFGS: 66 15:48:15 -215.056734 0.001446 BFGS: 67 15:48:15 -215.056734 0.000332 BFGS: 68 15:48:16 -215.056734 0.000028 BFGS: 69 15:48:16 -215.056734 0.000008 BFGS: 70 15:48:16 -215.056734 0.000003 BFGS: 71 15:48:17 -215.056734 0.000001 BFGS: 72 15:48:17 -215.056734 0.000000 BFGS: 73 15:48:17 -215.056734 0.000000 BFGS: 74 15:48:18 -215.056734 0.000000 Minimization converged after 74 steps. Maximum force component: 7.255260660596765e-09 eV/Angstrom Maximum stress component: 9.240314923349905e-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 = [[0.00000000e+00 4.89135212e-02 8.08583958e-36] [5.00000000e-01 5.48913521e-01 0.00000000e+00] [1.00000000e+00 7.75582802e-01 5.00000000e-01] [5.00000000e-01 2.75582802e-01 5.00000000e-01] [2.01493934e-01 7.74425308e-02 5.62468386e-01] [7.98506066e-01 7.74425308e-02 4.37531614e-01] [7.01493934e-01 5.77442531e-01 5.62468386e-01] [2.98506066e-01 5.77442531e-01 4.37531614e-01] [5.63223698e-01 6.31223186e-02 2.04306091e-01] [4.36776302e-01 6.31223186e-02 7.95693909e-01] [6.32236976e-02 5.63122319e-01 2.04306091e-01] [9.36776302e-01 5.63122319e-01 7.95693909e-01] [7.19705635e-01 3.07628767e-01 7.56961449e-01] [2.80294365e-01 3.07628767e-01 2.43038551e-01] [2.19705635e-01 8.07628767e-01 7.56961449e-01] [7.80294365e-01 8.07628767e-01 2.43038551e-01] [7.88230404e-01 9.97307320e-01 2.14914736e-01] [2.11769596e-01 9.97307320e-01 7.85085264e-01] [2.88230404e-01 4.97307320e-01 2.14914736e-01] [7.11769596e-01 4.97307320e-01 7.85085264e-01] [6.24867140e-01 1.82375898e-01 6.35127578e-01] [3.75132860e-01 1.82375898e-01 3.64872422e-01] [1.24867140e-01 6.82375898e-01 6.35127578e-01] [8.75132860e-01 6.82375898e-01 3.64872422e-01]] cellpar = Cell([[6.628119500295566, 1.1637217490635146e-18, -0.1487127756812252], [1.3256045545784303e-18, 8.43031458544298, -9.96442783253793e-19], [2.700509692468406, -2.472437411922359e-19, 5.89404773870715]]) forces = [[ 3.07296481e-28 1.95428267e-09 -2.30991482e-28] [ 3.07296481e-28 1.95428267e-09 -2.30991482e-28] [ 1.79882786e-29 1.14398255e-10 -1.35215969e-29] [ 1.79882786e-29 1.14398255e-10 -1.35215969e-29] [-7.60076366e-10 4.34481775e-10 -4.44174814e-10] [ 7.60076366e-10 4.34481775e-10 4.44174814e-10] [-7.60076366e-10 4.34481775e-10 -4.44174814e-10] [ 7.60076366e-10 4.34481775e-10 4.44174814e-10] [ 1.29532019e-10 1.01012152e-09 8.94490636e-10] [-1.29532019e-10 1.01012152e-09 -8.94490636e-10] [ 1.29532019e-10 1.01012152e-09 8.94490636e-10] [-1.29532019e-10 1.01012152e-09 -8.94490636e-10] [ 1.06171311e-09 -2.52511165e-09 8.00152025e-10] [-1.06171311e-09 -2.52511165e-09 -8.00152025e-10] [ 1.06171311e-09 -2.52511165e-09 8.00152025e-10] [-1.06171311e-09 -2.52511165e-09 -8.00152025e-10] [-2.18186749e-09 -2.71164566e-10 8.14503013e-11] [ 2.18186749e-09 -2.71164566e-10 -8.14503013e-11] [-2.18186749e-09 -2.71164566e-10 8.14503013e-11] [ 2.18186749e-09 -2.71164566e-10 -8.14503013e-11] [-7.25526066e-09 3.17332324e-10 -3.65473646e-09] [ 7.25526066e-09 3.17332324e-10 3.65473646e-09] [-7.25526066e-09 3.17332324e-10 -3.65473646e-09] [ 7.25526066e-09 3.17332324e-10 3.65473646e-09]] stress = [ 9.24031492e-11 4.65941996e-12 3.56550276e-11 -4.27926159e-30 2.05595240e-11 -1.38922385e-29] energy per atom = -8.960697250487282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1