element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 08:26:08 -110.131561 0.1735 BFGS: 1 08:26:08 -110.140425 0.1482 BFGS: 2 08:26:08 -110.160799 0.1339 BFGS: 3 08:26:08 -110.162728 0.1330 BFGS: 4 08:26:08 -110.182712 0.1170 BFGS: 5 08:26:08 -110.184851 0.1147 BFGS: 6 08:26:08 -110.194045 0.1039 BFGS: 7 08:26:08 -110.197647 0.1020 BFGS: 8 08:26:08 -110.202863 0.1479 BFGS: 9 08:26:08 -110.209553 0.1690 BFGS: 10 08:26:08 -110.219063 0.1558 BFGS: 11 08:26:08 -110.227497 0.1086 BFGS: 12 08:26:08 -110.234233 0.0714 BFGS: 13 08:26:08 -110.238164 0.0667 BFGS: 14 08:26:08 -110.244039 0.0689 BFGS: 15 08:26:08 -110.251440 0.0724 BFGS: 16 08:26:08 -110.258698 0.0901 BFGS: 17 08:26:08 -110.264017 0.1057 BFGS: 18 08:26:08 -110.267592 0.0894 BFGS: 19 08:26:08 -110.271244 0.0603 BFGS: 20 08:26:08 -110.274559 0.0621 BFGS: 21 08:26:08 -110.277180 0.0489 BFGS: 22 08:26:08 -110.279180 0.0540 BFGS: 23 08:26:08 -110.281001 0.0466 BFGS: 24 08:26:08 -110.282585 0.0412 BFGS: 25 08:26:08 -110.283648 0.0431 BFGS: 26 08:26:08 -110.284386 0.0395 BFGS: 27 08:26:08 -110.285246 0.0401 BFGS: 28 08:26:08 -110.286421 0.0352 BFGS: 29 08:26:08 -110.287589 0.0346 BFGS: 30 08:26:08 -110.288453 0.0386 BFGS: 31 08:26:08 -110.289217 0.0481 BFGS: 32 08:26:08 -110.290327 0.0656 BFGS: 33 08:26:08 -110.292083 0.0744 BFGS: 34 08:26:08 -110.294238 0.0627 BFGS: 35 08:26:08 -110.296024 0.0410 BFGS: 36 08:26:08 -110.297160 0.0485 BFGS: 37 08:26:08 -110.298105 0.0504 BFGS: 38 08:26:08 -110.299273 0.0459 BFGS: 39 08:26:08 -110.300576 0.0364 BFGS: 40 08:26:08 -110.301825 0.0436 BFGS: 41 08:26:08 -110.302948 0.0395 BFGS: 42 08:26:08 -110.303948 0.0267 BFGS: 43 08:26:08 -110.304777 0.0322 BFGS: 44 08:26:08 -110.305429 0.0354 BFGS: 45 08:26:08 -110.306021 0.0313 BFGS: 46 08:26:08 -110.306662 0.0230 BFGS: 47 08:26:08 -110.307215 0.0204 BFGS: 48 08:26:08 -110.307518 0.0210 BFGS: 49 08:26:08 -110.307660 0.0216 BFGS: 50 08:26:08 -110.307772 0.0221 BFGS: 51 08:26:08 -110.307889 0.0225 BFGS: 52 08:26:08 -110.307974 0.0227 BFGS: 53 08:26:08 -110.308019 0.0226 BFGS: 54 08:26:08 -110.308050 0.0224 BFGS: 55 08:26:08 -110.308093 0.0221 BFGS: 56 08:26:08 -110.308159 0.0217 BFGS: 57 08:26:09 -110.308260 0.0211 BFGS: 58 08:26:09 -110.308424 0.0203 BFGS: 59 08:26:09 -110.308724 0.0287 BFGS: 60 08:26:09 -110.309293 0.0396 BFGS: 61 08:26:09 -110.310009 0.0438 BFGS: 62 08:26:09 -110.310756 0.0413 BFGS: 63 08:26:09 -110.311465 0.0328 BFGS: 64 08:26:09 -110.312032 0.0140 BFGS: 65 08:26:09 -110.312151 0.0115 BFGS: 66 08:26:09 -110.312211 0.0065 BFGS: 67 08:26:09 -110.312236 0.0038 BFGS: 68 08:26:09 -110.312246 0.0022 BFGS: 69 08:26:09 -110.312249 0.0013 BFGS: 70 08:26:09 -110.312250 0.0006 BFGS: 71 08:26:09 -110.312250 0.0006 BFGS: 72 08:26:09 -110.312250 0.0006 BFGS: 73 08:26:09 -110.312250 0.0006 BFGS: 74 08:26:09 -110.312250 0.0006 BFGS: 75 08:26:09 -110.312250 0.0006 BFGS: 76 08:26:09 -110.312250 0.0006 BFGS: 77 08:26:09 -110.312251 0.0006 BFGS: 78 08:26:09 -110.312252 0.0009 BFGS: 79 08:26:09 -110.312253 0.0011 BFGS: 80 08:26:09 -110.312255 0.0010 BFGS: 81 08:26:09 -110.312256 0.0005 BFGS: 82 08:26:09 -110.312256 0.0001 BFGS: 83 08:26:09 -110.312256 0.0000 BFGS: 84 08:26:09 -110.312256 0.0000 BFGS: 85 08:26:09 -110.312256 0.0000 BFGS: 86 08:26:09 -110.312256 0.0000 Minimization converged after 86 steps. Maximum force component: 5.760891339922498e-09 eV/Angstrom Maximum stress component: 9.440595228974154e-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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 4.28852419e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 3.21304850e-35] [7.34340709e-01 1.00000000e+00 1.22691918e-36] [2.65659291e-01 1.00000000e+00 5.00000000e-01] [2.34340709e-01 5.00000000e-01 1.32169341e-36] [7.65659291e-01 5.00000000e-01 5.00000000e-01] [2.65659291e-01 1.00000000e+00 0.00000000e+00] [7.34340709e-01 1.00000000e+00 5.00000000e-01] [7.65659291e-01 5.00000000e-01 0.00000000e+00] [2.34340709e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.28706125e-01 4.30483258e-04] [0.00000000e+00 6.71293875e-01 5.00430483e-01] [2.69171454e-37 3.28706125e-01 4.99569517e-01] [3.80016718e-37 6.71293875e-01 9.99569517e-01] [5.00000000e-01 8.28706125e-01 4.30483258e-04] [5.00000000e-01 1.71293875e-01 5.00430483e-01] [5.00000000e-01 8.28706125e-01 4.99569517e-01] [5.00000000e-01 1.71293875e-01 9.99569517e-01] [4.06500603e-01 9.34940508e-01 2.50000000e-01] [5.93499397e-01 6.50594917e-02 7.50000000e-01] [5.93499397e-01 9.34940508e-01 2.50000000e-01] [4.06500603e-01 6.50594917e-02 7.50000000e-01] [9.06500603e-01 4.34940508e-01 2.50000000e-01] [9.34993970e-02 5.65059492e-01 7.50000000e-01] [9.34993970e-02 4.34940508e-01 2.50000000e-01] [9.06500603e-01 5.65059492e-01 7.50000000e-01] [5.92245793e-01 2.77570748e-01 2.50000000e-01] [4.07754207e-01 7.22429252e-01 7.50000000e-01] [4.07754207e-01 2.77570748e-01 2.50000000e-01] [5.92245793e-01 7.22429252e-01 7.50000000e-01] [9.22457925e-02 7.77570748e-01 2.50000000e-01] [9.07754207e-01 2.22429252e-01 7.50000000e-01] [9.07754207e-01 7.77570748e-01 2.50000000e-01] [9.22457925e-02 2.22429252e-01 7.50000000e-01] [2.29528181e-01 8.77172454e-01 2.50000000e-01] [7.70471819e-01 1.22827546e-01 7.50000000e-01] [7.70471819e-01 8.77172454e-01 2.50000000e-01] [2.29528181e-01 1.22827546e-01 7.50000000e-01] [7.29528181e-01 3.77172454e-01 2.50000000e-01] [2.70471819e-01 6.22827546e-01 7.50000000e-01] [2.70471819e-01 3.77172454e-01 2.50000000e-01] [7.29528181e-01 6.22827546e-01 7.50000000e-01] [3.91994076e-37 3.81220451e-01 2.50000000e-01] [0.00000000e+00 6.18779549e-01 7.50000000e-01] [5.00000000e-01 8.81220451e-01 2.50000000e-01] [5.00000000e-01 1.18779549e-01 7.50000000e-01] [0.00000000e+00 7.23742816e-01 2.50000000e-01] [0.00000000e+00 2.76257184e-01 7.50000000e-01] [5.00000000e-01 2.23742816e-01 2.50000000e-01] [5.00000000e-01 7.76257184e-01 7.50000000e-01] [2.93900740e-01 9.52592885e-01 2.50000000e-01] [7.06099260e-01 4.74071148e-02 7.50000000e-01] [7.06099260e-01 9.52592885e-01 2.50000000e-01] [2.93900740e-01 4.74071148e-02 7.50000000e-01] [7.93900740e-01 4.52592885e-01 2.50000000e-01] [2.06099260e-01 5.47407115e-01 7.50000000e-01] [2.06099260e-01 4.52592885e-01 2.50000000e-01] [7.93900740e-01 5.47407115e-01 7.50000000e-01] [7.06111217e-01 2.88448400e-01 2.50000000e-01] [2.93888783e-01 7.11551600e-01 7.50000000e-01] [2.93888783e-01 2.88448400e-01 2.50000000e-01] [7.06111217e-01 7.11551600e-01 7.50000000e-01] [2.06111217e-01 7.88448400e-01 2.50000000e-01] [7.93888783e-01 2.11551600e-01 7.50000000e-01] [7.93888783e-01 7.88448400e-01 2.50000000e-01] [2.06111217e-01 2.11551600e-01 7.50000000e-01]] cellpar = Cell([[13.885115333508587, -2.544120492759152e-38, 0.0], [2.2109166270655315e-36, 17.631215549331028, 0.0], [0.0, 0.0, 5.271294530122842]]) forces = [[ 3.42294520e-31 -6.27174123e-70 0.00000000e+00] [-3.42294520e-31 2.17321510e-31 -5.19789772e-31] [-8.55736301e-32 -2.17321510e-31 3.24868607e-32] [-5.13441781e-31 9.40761185e-70 3.41112038e-31] [-2.72516514e-68 -2.17321510e-31 0.00000000e+00] [ 2.72516514e-68 2.17321510e-31 0.00000000e+00] [ 1.71147260e-31 -2.17321510e-31 -3.24868607e-32] [-2.56720890e-31 2.17321510e-31 -6.49737215e-32] [-3.72328077e-09 6.82203546e-48 0.00000000e+00] [ 3.72328077e-09 -6.82203546e-48 0.00000000e+00] [-3.72328077e-09 6.82203546e-48 0.00000000e+00] [ 3.72328077e-09 -6.82203546e-48 0.00000000e+00] [ 3.72328077e-09 -6.82203546e-48 0.00000000e+00] [-3.72328077e-09 6.82203546e-48 0.00000000e+00] [ 3.72328077e-09 -6.82203546e-48 0.00000000e+00] [-3.72328077e-09 6.82203546e-48 0.00000000e+00] [ 2.74042181e-47 2.18538171e-10 5.96383919e-10] [-2.74042181e-47 -2.18538171e-10 5.96383919e-10] [ 2.74042181e-47 2.18538171e-10 -5.96383919e-10] [-2.74042181e-47 -2.18538171e-10 -5.96383919e-10] [ 2.74042181e-47 2.18538171e-10 5.96383919e-10] [-2.74042181e-47 -2.18538171e-10 5.96383919e-10] [ 2.74042181e-47 2.18538171e-10 -5.96383919e-10] [-2.74042181e-47 -2.18538171e-10 -5.96383919e-10] [-5.76089134e-09 3.06902062e-09 0.00000000e+00] [ 5.76089134e-09 -3.06902062e-09 0.00000000e+00] [ 5.76089134e-09 3.06902062e-09 0.00000000e+00] [-5.76089134e-09 -3.06902062e-09 0.00000000e+00] [-5.76089134e-09 3.06902062e-09 2.03042880e-33] [ 5.76089134e-09 -3.06902062e-09 -2.03042880e-33] [ 5.76089134e-09 3.06902062e-09 0.00000000e+00] [-5.76089134e-09 -3.06902062e-09 0.00000000e+00] [-3.59116192e-09 -5.18142981e-10 0.00000000e+00] [ 3.59116192e-09 5.18142981e-10 -2.03042880e-33] [ 3.59116192e-09 -5.18142981e-10 2.03042880e-33] [-3.59116192e-09 5.18142981e-10 -1.01521440e-33] [-3.59116192e-09 -5.18142981e-10 0.00000000e+00] [ 3.59116192e-09 5.18142981e-10 -2.03042880e-33] [ 3.59116192e-09 -5.18142981e-10 2.03042880e-33] [-3.59116192e-09 5.18142981e-10 0.00000000e+00] [ 8.83397775e-10 -1.17402722e-09 0.00000000e+00] [-8.83397775e-10 1.17402722e-09 -7.61410799e-34] [-8.83397775e-10 -1.17402722e-09 0.00000000e+00] [ 8.83397775e-10 1.17402722e-09 0.00000000e+00] [ 8.83397775e-10 -1.17402722e-09 0.00000000e+00] [-8.83397775e-10 1.17402722e-09 0.00000000e+00] [-8.83397775e-10 -1.17402722e-09 0.00000000e+00] [ 8.83397775e-10 1.17402722e-09 0.00000000e+00] [-4.72634788e-46 -3.76908189e-09 -1.10658369e-31] [ 4.72634788e-46 3.76908189e-09 0.00000000e+00] [-4.72634788e-46 -3.76908189e-09 6.49737215e-32] [ 4.72634788e-46 3.76908189e-09 0.00000000e+00] [ 1.91098477e-46 1.52393735e-09 0.00000000e+00] [-1.91098477e-46 -1.52393735e-09 -6.49737215e-32] [ 1.91098477e-46 1.52393735e-09 0.00000000e+00] [-1.91098477e-46 -1.52393735e-09 -6.49737215e-32] [-2.15218999e-09 1.33303788e-09 0.00000000e+00] [ 2.15218999e-09 -1.33303788e-09 2.03042880e-32] [ 2.15218999e-09 1.33303788e-09 1.62434304e-32] [-2.15218999e-09 -1.33303788e-09 -8.12171518e-33] [-2.15218999e-09 1.33303788e-09 0.00000000e+00] [ 2.15218999e-09 -1.33303788e-09 1.11673584e-32] [ 2.15218999e-09 1.33303788e-09 0.00000000e+00] [-2.15218999e-09 -1.33303788e-09 -4.06085759e-33] [ 2.44851427e-09 -5.35609615e-10 0.00000000e+00] [-2.44851427e-09 5.35609615e-10 8.12171518e-33] [-2.44851427e-09 -5.35609615e-10 0.00000000e+00] [ 2.44851427e-09 5.35609615e-10 -2.63955744e-32] [ 2.44851427e-09 -5.35609615e-10 0.00000000e+00] [-2.44851427e-09 5.35609615e-10 -8.12171518e-33] [-2.44851427e-09 -5.35609615e-10 0.00000000e+00] [ 2.44851427e-09 5.35609615e-10 -9.13692958e-33]] stress = [-6.29019056e-11 -9.14018463e-12 9.44059523e-11 0.00000000e+00 0.00000000e+00 -1.00697505e-34] energy per atom = -1.5321146727249966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0