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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 11:56:24 -178.793693 2.7510 BFGS: 1 11:56:24 -179.542246 1.3913 BFGS: 2 11:56:24 -179.757081 0.3864 BFGS: 3 11:56:24 -179.779894 0.2931 BFGS: 4 11:56:24 -179.800173 0.2658 BFGS: 5 11:56:24 -179.805726 0.2507 BFGS: 6 11:56:24 -179.818965 0.2154 BFGS: 7 11:56:24 -179.824999 0.1952 BFGS: 8 11:56:25 -179.835305 0.1665 BFGS: 9 11:56:25 -179.841568 0.1205 BFGS: 10 11:56:25 -179.844712 0.0881 BFGS: 11 11:56:25 -179.845898 0.0796 BFGS: 12 11:56:25 -179.846686 0.0727 BFGS: 13 11:56:25 -179.847454 0.0623 BFGS: 14 11:56:25 -179.848169 0.0653 BFGS: 15 11:56:26 -179.848831 0.0526 BFGS: 16 11:56:26 -179.849500 0.0512 BFGS: 17 11:56:26 -179.850188 0.0473 BFGS: 18 11:56:26 -179.850847 0.0445 BFGS: 19 11:56:26 -179.851447 0.0523 BFGS: 20 11:56:26 -179.852035 0.0541 BFGS: 21 11:56:26 -179.852661 0.0436 BFGS: 22 11:56:26 -179.853247 0.0404 BFGS: 23 11:56:26 -179.853615 0.0282 BFGS: 24 11:56:26 -179.853764 0.0136 BFGS: 25 11:56:26 -179.853828 0.0141 BFGS: 26 11:56:26 -179.853890 0.0166 BFGS: 27 11:56:26 -179.853973 0.0159 BFGS: 28 11:56:26 -179.854053 0.0142 BFGS: 29 11:56:26 -179.854103 0.0105 BFGS: 30 11:56:26 -179.854128 0.0087 BFGS: 31 11:56:26 -179.854148 0.0102 BFGS: 32 11:56:26 -179.854169 0.0087 BFGS: 33 11:56:27 -179.854186 0.0074 BFGS: 34 11:56:27 -179.854196 0.0068 BFGS: 35 11:56:27 -179.854205 0.0064 BFGS: 36 11:56:27 -179.854219 0.0081 BFGS: 37 11:56:27 -179.854240 0.0085 BFGS: 38 11:56:27 -179.854262 0.0063 BFGS: 39 11:56:27 -179.854274 0.0042 BFGS: 40 11:56:27 -179.854278 0.0041 BFGS: 41 11:56:27 -179.854279 0.0041 BFGS: 42 11:56:27 -179.854281 0.0039 BFGS: 43 11:56:27 -179.854283 0.0036 BFGS: 44 11:56:27 -179.854287 0.0043 BFGS: 45 11:56:27 -179.854293 0.0051 BFGS: 46 11:56:27 -179.854299 0.0039 BFGS: 47 11:56:28 -179.854302 0.0028 BFGS: 48 11:56:28 -179.854303 0.0030 BFGS: 49 11:56:28 -179.854303 0.0029 BFGS: 50 11:56:28 -179.854304 0.0027 BFGS: 51 11:56:28 -179.854305 0.0025 BFGS: 52 11:56:28 -179.854308 0.0031 BFGS: 53 11:56:28 -179.854313 0.0039 BFGS: 54 11:56:28 -179.854318 0.0032 BFGS: 55 11:56:28 -179.854320 0.0013 BFGS: 56 11:56:28 -179.854321 0.0002 BFGS: 57 11:56:28 -179.854321 0.0000 BFGS: 58 11:56:28 -179.854321 0.0000 BFGS: 59 11:56:28 -179.854321 0.0000 BFGS: 60 11:56:28 -179.854321 0.0000 BFGS: 61 11:56:28 -179.854321 0.0000 BFGS: 62 11:56:28 -179.854321 0.0000 Minimization converged after 62 steps. Maximum force component: 6.588498527446652e-09 eV/Angstrom Maximum stress component: 2.0287260421897427e-10 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 = [[6.47045634e-37 1.93338550e-02 0.00000000e+00] [5.00000000e-01 5.19333855e-01 0.00000000e+00] [2.70519787e-16 5.45653727e-01 5.00000000e-01] [5.00000000e-01 4.56537274e-02 5.00000000e-01] [3.95090326e-01 3.11165448e-01 3.15689758e-01] [6.04909674e-01 3.11165448e-01 6.84310242e-01] [8.95090326e-01 8.11165448e-01 3.15689758e-01] [1.04909674e-01 8.11165448e-01 6.84310242e-01] [3.53225132e-01 6.42727797e-01 3.66796343e-01] [6.46774868e-01 6.42727797e-01 6.33203657e-01] [8.53225132e-01 1.42727797e-01 3.66796343e-01] [1.46774868e-01 1.42727797e-01 6.33203657e-01] [7.89664152e-01 2.01138686e-02 7.21859120e-01] [2.10335848e-01 2.01138686e-02 2.78140880e-01] [2.89664152e-01 5.20113869e-01 7.21859120e-01] [7.10335848e-01 5.20113869e-01 2.78140880e-01] [9.93046178e-01 9.98017768e-01 2.35274300e-01] [6.95382183e-03 9.98017768e-01 7.64725700e-01] [4.93046178e-01 4.98017768e-01 2.35274300e-01] [5.06953822e-01 4.98017768e-01 7.64725700e-01] [6.84406669e-01 1.29516324e-01 5.72053861e-01] [3.15593331e-01 1.29516324e-01 4.27946139e-01] [1.84406669e-01 6.29516324e-01 5.72053861e-01] [8.15593331e-01 6.29516324e-01 4.27946139e-01]] cellpar = Cell([[6.976166857366834, 3.074625151141892e-19, 0.01803697944615528], [3.4448607142826195e-19, 7.68792625104336, 1.1580728780660144e-18], [1.4948946970101675, 1.0606699857577734e-18, 6.635903150847014]]) forces = [[ 1.65498580e-28 3.69344652e-09 5.56363329e-28] [ 1.65498580e-28 3.69344652e-09 5.56363329e-28] [ 7.09913517e-29 1.58432030e-09 2.38654523e-28] [ 7.09913517e-29 1.58432030e-09 2.38654523e-28] [-1.71515753e-10 1.25350070e-09 3.80212265e-09] [ 1.71515753e-10 1.25350070e-09 -3.80212265e-09] [-1.71515753e-10 1.25350070e-09 3.80212265e-09] [ 1.71515753e-10 1.25350070e-09 -3.80212265e-09] [-6.58849853e-09 -9.93934379e-10 8.41956039e-10] [ 6.58849853e-09 -9.93934379e-10 -8.41956039e-10] [-6.58849853e-09 -9.93934379e-10 8.41956039e-10] [ 6.58849853e-09 -9.93934379e-10 -8.41956039e-10] [-5.59086275e-09 -3.61055613e-09 -2.99976940e-09] [ 5.59086275e-09 -3.61055613e-09 2.99976940e-09] [-5.59086275e-09 -3.61055613e-09 -2.99976940e-09] [ 5.59086275e-09 -3.61055613e-09 2.99976940e-09] [-5.61140539e-10 -4.56178386e-09 5.70574175e-09] [ 5.61140539e-10 -4.56178386e-09 -5.70574175e-09] [-5.61140539e-10 -4.56178386e-09 5.70574175e-09] [ 5.61140539e-10 -4.56178386e-09 -5.70574175e-09] [-3.50247273e-09 5.27388965e-09 2.61395122e-09] [ 3.50247273e-09 5.27388965e-09 -2.61395122e-09] [-3.50247273e-09 5.27388965e-09 2.61395122e-09] [ 3.50247273e-09 5.27388965e-09 -2.61395122e-09]] stress = [ 1.46392165e-10 2.02872604e-10 2.01763795e-10 -4.50474922e-26 -3.16686442e-11 4.38192514e-30] energy per atom = -7.493930032493235 =============================================== ==== 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 11:56:33 -177.406967 4.5682 BFGS: 1 11:56:33 -179.056117 2.0575 BFGS: 2 11:56:33 -179.409829 0.6113 BFGS: 3 11:56:33 -179.432947 0.2829 BFGS: 4 11:56:33 -179.445125 0.1862 BFGS: 5 11:56:33 -179.451384 0.1814 BFGS: 6 11:56:33 -179.454464 0.1924 BFGS: 7 11:56:33 -179.458636 0.2011 BFGS: 8 11:56:34 -179.464417 0.2062 BFGS: 9 11:56:34 -179.471569 0.2053 BFGS: 10 11:56:34 -179.478592 0.1977 BFGS: 11 11:56:34 -179.485366 0.1859 BFGS: 12 11:56:34 -179.492209 0.1759 BFGS: 13 11:56:34 -179.500077 0.1816 BFGS: 14 11:56:34 -179.508283 0.1818 BFGS: 15 11:56:34 -179.516401 0.1789 BFGS: 16 11:56:34 -179.524442 0.1740 BFGS: 17 11:56:34 -179.532252 0.1710 BFGS: 18 11:56:34 -179.539569 0.1644 BFGS: 19 11:56:34 -179.546626 0.1470 BFGS: 20 11:56:34 -179.552711 0.1329 BFGS: 21 11:56:34 -179.557433 0.1234 BFGS: 22 11:56:34 -179.560643 0.1319 BFGS: 23 11:56:34 -179.562145 0.1328 BFGS: 24 11:56:34 -179.563949 0.1248 BFGS: 25 11:56:34 -179.566054 0.1045 BFGS: 26 11:56:34 -179.568153 0.0868 BFGS: 27 11:56:34 -179.570458 0.0873 BFGS: 28 11:56:34 -179.572721 0.0806 BFGS: 29 11:56:34 -179.574358 0.0638 BFGS: 30 11:56:34 -179.575269 0.0391 BFGS: 31 11:56:34 -179.575795 0.0320 BFGS: 32 11:56:34 -179.576111 0.0186 BFGS: 33 11:56:34 -179.576237 0.0098 BFGS: 34 11:56:34 -179.576265 0.0071 BFGS: 35 11:56:34 -179.576270 0.0064 BFGS: 36 11:56:34 -179.576274 0.0057 BFGS: 37 11:56:34 -179.576278 0.0051 BFGS: 38 11:56:34 -179.576280 0.0045 BFGS: 39 11:56:34 -179.576282 0.0041 BFGS: 40 11:56:34 -179.576284 0.0038 BFGS: 41 11:56:35 -179.576289 0.0051 BFGS: 42 11:56:35 -179.576296 0.0073 BFGS: 43 11:56:35 -179.576309 0.0087 BFGS: 44 11:56:35 -179.576324 0.0075 BFGS: 45 11:56:35 -179.576334 0.0043 BFGS: 46 11:56:35 -179.576338 0.0039 BFGS: 47 11:56:35 -179.576340 0.0038 BFGS: 48 11:56:35 -179.576343 0.0037 BFGS: 49 11:56:35 -179.576347 0.0038 BFGS: 50 11:56:35 -179.576352 0.0038 BFGS: 51 11:56:35 -179.576358 0.0037 BFGS: 52 11:56:35 -179.576361 0.0033 BFGS: 53 11:56:35 -179.576363 0.0029 BFGS: 54 11:56:35 -179.576363 0.0026 BFGS: 55 11:56:35 -179.576364 0.0023 BFGS: 56 11:56:35 -179.576365 0.0020 BFGS: 57 11:56:35 -179.576367 0.0026 BFGS: 58 11:56:35 -179.576370 0.0031 BFGS: 59 11:56:35 -179.576374 0.0025 BFGS: 60 11:56:35 -179.576376 0.0010 BFGS: 61 11:56:35 -179.576376 0.0002 BFGS: 62 11:56:35 -179.576377 0.0000 BFGS: 63 11:56:35 -179.576377 0.0000 BFGS: 64 11:56:35 -179.576377 0.0000 BFGS: 65 11:56:35 -179.576377 0.0000 BFGS: 66 11:56:36 -179.576377 0.0000 BFGS: 67 11:56:36 -179.576377 0.0000 Minimization converged after 67 steps. Maximum force component: 7.058110904761822e-09 eV/Angstrom Maximum stress component: 4.7576016970432455e-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 4.69818706e-02 7.73023420e-36] [5.00000000e-01 5.46981871e-01 2.22808831e-18] [1.00000000e+00 7.77626358e-01 5.00000000e-01] [5.00000000e-01 2.77626358e-01 5.00000000e-01] [1.99966782e-01 8.45653366e-02 5.74797013e-01] [8.00033218e-01 8.45653366e-02 4.25202987e-01] [6.99966782e-01 5.84565337e-01 5.74797013e-01] [3.00033218e-01 5.84565337e-01 4.25202987e-01] [5.71895267e-01 5.79993383e-02 2.26257292e-01] [4.28104733e-01 5.79993383e-02 7.73742708e-01] [7.18952670e-02 5.57999338e-01 2.26257292e-01] [9.28104733e-01 5.57999338e-01 7.73742708e-01] [6.98789222e-01 3.05881051e-01 7.42900980e-01] [3.01210778e-01 3.05881051e-01 2.57099020e-01] [1.98789222e-01 8.05881051e-01 7.42900980e-01] [8.01210778e-01 8.05881051e-01 2.57099020e-01] [7.97312466e-01 9.96557537e-01 2.20166557e-01] [2.02687534e-01 9.96557537e-01 7.79833443e-01] [2.97312466e-01 4.96557537e-01 2.20166557e-01] [7.02687534e-01 4.96557537e-01 7.79833443e-01] [6.16758496e-01 1.82817618e-01 6.21900000e-01] [3.83241504e-01 1.82817618e-01 3.78100000e-01] [1.16758496e-01 6.82817618e-01 6.21900000e-01] [8.83241504e-01 6.82817618e-01 3.78100000e-01]] cellpar = Cell([[6.9440506671222275, 1.3213558831372201e-18, 0.1360935602803095], [1.495308068358091e-18, 8.31254301255769, 1.1374323486795411e-18], [3.080043806740722, 1.4202212681575668e-18, 6.288927226452537]]) forces = [[-4.60590130e-28 -2.56045918e-09 -3.50355973e-28] [-4.60590130e-28 -2.56045918e-09 -3.50355973e-28] [-3.65597036e-29 -2.03238460e-10 -2.78097808e-29] [-3.65597036e-29 -2.03238460e-10 -2.78097808e-29] [-1.72328039e-09 6.21575284e-10 4.97782090e-09] [ 1.72328039e-09 6.21575284e-10 -4.97782090e-09] [-1.72328039e-09 6.21575284e-10 4.97782090e-09] [ 1.72328039e-09 6.21575284e-10 -4.97782090e-09] [ 2.02373565e-09 7.05811090e-09 -3.52942174e-09] [-2.02373565e-09 7.05811090e-09 3.52942174e-09] [ 2.02373565e-09 7.05811090e-09 -3.52942174e-09] [-2.02373565e-09 7.05811090e-09 3.52942174e-09] [-1.30289541e-09 -3.37073864e-09 2.47075635e-09] [ 1.30289541e-09 -3.37073864e-09 -2.47075635e-09] [-1.30289541e-09 -3.37073864e-09 2.47075635e-09] [ 1.30289541e-09 -3.37073864e-09 -2.47075635e-09] [-2.19443878e-09 -2.63902473e-09 -3.09712197e-09] [ 2.19443878e-09 -2.63902473e-09 3.09712197e-09] [-2.19443878e-09 -2.63902473e-09 -3.09712197e-09] [ 2.19443878e-09 -2.63902473e-09 3.09712197e-09] [-8.50815873e-11 -2.88074649e-10 -3.20993266e-09] [ 8.50815873e-11 -2.88074649e-10 3.20993266e-09] [-8.50815873e-11 -2.88074649e-10 -3.20993266e-09] [ 8.50815873e-11 -2.88074649e-10 3.20993266e-09]] stress = [-4.58689913e-11 -4.75760170e-11 1.88901744e-11 3.31363144e-30 -5.97161876e-12 -2.80852258e-30] energy per atom = -7.482349021298176 =============================================== 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