element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 15:18:31 -821.788776 1.114680 BFGS: 1 15:18:31 -822.479589 0.718956 BFGS: 2 15:18:31 -822.821911 0.466569 BFGS: 3 15:18:31 -822.923215 0.320413 BFGS: 4 15:18:32 -822.971905 0.208791 BFGS: 5 15:18:32 -822.982740 0.201756 BFGS: 6 15:18:32 -822.993619 0.199040 BFGS: 7 15:18:33 -822.999268 0.199750 BFGS: 8 15:18:33 -823.004509 0.197671 BFGS: 9 15:18:33 -823.009993 0.193014 BFGS: 10 15:18:34 -823.018225 0.182493 BFGS: 11 15:18:34 -823.028600 0.166943 BFGS: 12 15:18:35 -823.038634 0.150199 BFGS: 13 15:18:35 -823.044988 0.140424 BFGS: 14 15:18:35 -823.048707 0.136830 BFGS: 15 15:18:36 -823.052407 0.134187 BFGS: 16 15:18:36 -823.057859 0.128335 BFGS: 17 15:18:37 -823.064458 0.117244 BFGS: 18 15:18:37 -823.069868 0.104135 BFGS: 19 15:18:38 -823.073424 0.092925 BFGS: 20 15:18:38 -823.075896 0.085854 BFGS: 21 15:18:39 -823.078938 0.078468 BFGS: 22 15:18:39 -823.081848 0.072289 BFGS: 23 15:18:40 -823.084309 0.067558 BFGS: 24 15:18:40 -823.086444 0.063359 BFGS: 25 15:18:41 -823.088978 0.070597 BFGS: 26 15:18:41 -823.091950 0.063700 BFGS: 27 15:18:42 -823.094466 0.049825 BFGS: 28 15:18:42 -823.095900 0.055016 BFGS: 29 15:18:43 -823.096688 0.049778 BFGS: 30 15:18:43 -823.097283 0.048537 BFGS: 31 15:18:44 -823.097761 0.047626 BFGS: 32 15:18:44 -823.098107 0.047245 BFGS: 33 15:18:44 -823.098402 0.046970 BFGS: 34 15:18:45 -823.098741 0.046229 BFGS: 35 15:18:45 -823.099177 0.044511 BFGS: 36 15:18:46 -823.099781 0.041335 BFGS: 37 15:18:46 -823.100748 0.047130 BFGS: 38 15:18:47 -823.102400 0.052429 BFGS: 39 15:18:47 -823.104710 0.047064 BFGS: 40 15:18:48 -823.106875 0.042202 BFGS: 41 15:18:48 -823.108057 0.019993 BFGS: 42 15:18:49 -823.108297 0.010641 BFGS: 43 15:18:49 -823.108373 0.009701 BFGS: 44 15:18:50 -823.108421 0.010225 BFGS: 45 15:18:50 -823.108459 0.010517 BFGS: 46 15:18:50 -823.108477 0.010439 BFGS: 47 15:18:51 -823.108492 0.010214 BFGS: 48 15:18:51 -823.108518 0.009803 BFGS: 49 15:18:52 -823.108565 0.009078 BFGS: 50 15:18:52 -823.108632 0.009503 BFGS: 51 15:18:53 -823.108700 0.010377 BFGS: 52 15:18:53 -823.108752 0.008844 BFGS: 53 15:18:54 -823.108791 0.006312 BFGS: 54 15:18:54 -823.108821 0.004550 BFGS: 55 15:18:55 -823.108835 0.003785 BFGS: 56 15:18:55 -823.108838 0.003992 BFGS: 57 15:18:55 -823.108839 0.004173 BFGS: 58 15:18:56 -823.108841 0.004319 BFGS: 59 15:18:56 -823.108845 0.004448 BFGS: 60 15:18:57 -823.108853 0.004410 BFGS: 61 15:18:57 -823.108870 0.005362 BFGS: 62 15:18:58 -823.108893 0.004954 BFGS: 63 15:18:58 -823.108911 0.002773 BFGS: 64 15:18:58 -823.108917 0.001322 BFGS: 65 15:18:59 -823.108918 0.000563 BFGS: 66 15:18:59 -823.108918 0.000252 BFGS: 67 15:19:00 -823.108918 0.000076 BFGS: 68 15:19:00 -823.108918 0.000008 BFGS: 69 15:19:01 -823.108918 0.000003 BFGS: 70 15:19:02 -823.108918 0.000001 BFGS: 71 15:19:02 -823.108918 0.000000 BFGS: 72 15:19:02 -823.108918 0.000000 BFGS: 73 15:19:03 -823.108918 0.000000 BFGS: 74 15:19:03 -823.108918 0.000000 Minimization converged after 74 steps. Maximum force component: 6.43791158577711e-09 eV/Angstrom Maximum stress component: 4.925132209259662e-12 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.88068337e-01 0.00000000e+00 0.00000000e+00] [7.11931663e-01 0.00000000e+00 1.00000000e+00] [7.88068337e-01 5.00000000e-01 5.00000000e-01] [2.11931663e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.48831560e-01 1.00000000e+00] [1.00000000e+00 7.51168440e-01 1.00000000e+00] [5.00000000e-01 7.48831560e-01 5.00000000e-01] [5.00000000e-01 2.51168440e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.03595431e-01 6.73361779e-01] [1.00000000e+00 2.96404569e-01 6.73361779e-01] [1.00000000e+00 7.03595431e-01 3.26638221e-01] [1.00000000e+00 2.96404569e-01 3.26638221e-01] [5.00000000e-01 2.03595431e-01 1.73361779e-01] [5.00000000e-01 7.96404569e-01 1.73361779e-01] [5.00000000e-01 2.03595431e-01 8.26638221e-01] [5.00000000e-01 7.96404569e-01 8.26638221e-01] [7.13728613e-01 6.57719501e-01 1.00000000e+00] [2.86271387e-01 3.42280499e-01 1.00000000e+00] [2.86271387e-01 6.57719501e-01 1.00000000e+00] [7.13728613e-01 3.42280499e-01 1.00000000e+00] [2.13728613e-01 1.57719501e-01 5.00000000e-01] [7.86271387e-01 8.42280499e-01 5.00000000e-01] [7.86271387e-01 1.57719501e-01 5.00000000e-01] [2.13728613e-01 8.42280499e-01 5.00000000e-01] [4.07692740e-01 1.05691905e-01 1.00000000e+00] [5.92307260e-01 8.94308095e-01 1.00000000e+00] [5.92307260e-01 1.05691905e-01 1.00000000e+00] [4.07692740e-01 8.94308095e-01 1.00000000e+00] [9.07692740e-01 6.05691905e-01 5.00000000e-01] [9.23072597e-02 3.94308095e-01 5.00000000e-01] [9.23072597e-02 6.05691905e-01 5.00000000e-01] [9.07692740e-01 3.94308095e-01 5.00000000e-01] [5.91841650e-01 6.80860274e-01 7.47279381e-01] [4.08158350e-01 3.19139726e-01 7.47279381e-01] [4.08158350e-01 6.80860274e-01 2.52720619e-01] [5.91841650e-01 3.19139726e-01 2.52720619e-01] [9.18416505e-02 1.80860274e-01 2.47279381e-01] [9.08158350e-01 8.19139726e-01 2.47279381e-01] [9.08158350e-01 1.80860274e-01 7.52720619e-01] [9.18416505e-02 8.19139726e-01 7.52720619e-01] [4.08158350e-01 3.19139726e-01 2.52720619e-01] [5.91841650e-01 6.80860274e-01 2.52720619e-01] [5.91841650e-01 3.19139726e-01 7.47279381e-01] [4.08158350e-01 6.80860274e-01 7.47279381e-01] [9.08158350e-01 8.19139726e-01 7.52720619e-01] [9.18416505e-02 1.80860274e-01 7.52720619e-01] [9.18416505e-02 8.19139726e-01 2.47279381e-01] [9.08158350e-01 1.80860274e-01 2.47279381e-01] [2.49437817e-01 1.15641583e-01 1.74065633e-01] [7.50562183e-01 8.84358417e-01 1.74065633e-01] [7.50562183e-01 1.15641583e-01 8.25934367e-01] [2.49437817e-01 8.84358417e-01 8.25934367e-01] [7.49437817e-01 6.15641583e-01 6.74065633e-01] [2.50562183e-01 3.84358417e-01 6.74065633e-01] [2.50562183e-01 6.15641583e-01 3.25934367e-01] [7.49437817e-01 3.84358417e-01 3.25934367e-01] [7.50562183e-01 8.84358417e-01 8.25934367e-01] [2.49437817e-01 1.15641583e-01 8.25934367e-01] [2.49437817e-01 8.84358417e-01 1.74065633e-01] [7.50562183e-01 1.15641583e-01 1.74065633e-01] [2.50562183e-01 3.84358417e-01 3.25934367e-01] [7.49437817e-01 6.15641583e-01 3.25934367e-01] [7.49437817e-01 3.84358417e-01 6.74065633e-01] [2.50562183e-01 6.15641583e-01 6.74065633e-01] [1.00000000e+00 6.54171438e-01 5.00000000e-01] [1.00000000e+00 3.45828562e-01 5.00000000e-01] [5.00000000e-01 1.54171438e-01 1.00000000e+00] [5.00000000e-01 8.45828562e-01 1.00000000e+00] [1.00000000e+00 2.26757565e-01 2.04451023e-01] [1.00000000e+00 7.73242435e-01 2.04451023e-01] [0.00000000e+00 2.26757565e-01 7.95548977e-01] [1.62831930e-32 7.73242435e-01 7.95548977e-01] [5.00000000e-01 7.26757565e-01 7.04451023e-01] [5.00000000e-01 2.73242435e-01 7.04451023e-01] [5.00000000e-01 7.26757565e-01 2.95548977e-01] [5.00000000e-01 2.73242435e-01 2.95548977e-01] [2.98775487e-01 8.41791025e-02 1.00000000e+00] [7.01224513e-01 9.15820898e-01 1.00000000e+00] [7.01224513e-01 8.41791025e-02 1.00000000e+00] [2.98775487e-01 9.15820898e-01 1.00000000e+00] [7.98775487e-01 5.84179102e-01 5.00000000e-01] [2.01224513e-01 4.15820898e-01 5.00000000e-01] [2.01224513e-01 5.84179102e-01 5.00000000e-01] [7.98775487e-01 4.15820898e-01 5.00000000e-01] [2.01316174e-01 1.75412800e-01 2.93665790e-01] [7.98683826e-01 8.24587200e-01 2.93665790e-01] [7.98683826e-01 1.75412800e-01 7.06334210e-01] [2.01316174e-01 8.24587200e-01 7.06334210e-01] [7.01316174e-01 6.75412800e-01 7.93665790e-01] [2.98683826e-01 3.24587200e-01 7.93665790e-01] [2.98683826e-01 6.75412800e-01 2.06334210e-01] [7.01316174e-01 3.24587200e-01 2.06334210e-01] [7.98683826e-01 8.24587200e-01 7.06334210e-01] [2.01316174e-01 1.75412800e-01 7.06334210e-01] [2.01316174e-01 8.24587200e-01 2.93665790e-01] [7.98683826e-01 1.75412800e-01 2.93665790e-01] [2.98683826e-01 3.24587200e-01 2.06334210e-01] [7.01316174e-01 6.75412800e-01 2.06334210e-01] [7.01316174e-01 3.24587200e-01 7.93665790e-01] [2.98683826e-01 6.75412800e-01 7.93665790e-01]] cellpar = Cell([[14.31518340881134, 1.5743047024073762e-30, 1.8701978177552478e-16], [-6.9535776985484805e-31, 18.981843502923276, 1.4070590493068819e-16], [3.945006571596395e-31, 1.041872627747301e-17, 7.569811995728616]]) forces = [[ 1.34916215e-09 1.48373391e-40 1.76260410e-26] [-1.34916215e-09 -1.48373391e-40 -1.76260410e-26] [ 1.34916215e-09 1.48373391e-40 1.76260410e-26] [-1.34916215e-09 -1.48373391e-40 -1.76260410e-26] [-2.35838623e-40 6.43791159e-09 4.77220337e-26] [ 2.35838623e-40 -6.43791159e-09 -4.77220337e-26] [-2.35838623e-40 6.43791159e-09 4.77220337e-26] [ 2.35838623e-40 -6.43791159e-09 -4.77220337e-26] [ 2.47027562e-30 1.87175428e-30 1.49288219e-30] [-1.55274467e-29 1.87175428e-30 3.73220546e-30] [-2.82317214e-30 -3.74350856e-30 -9.33051366e-31] [ 7.76372337e-30 -4.67938570e-31 -4.85186710e-30] [-2.82317214e-30 -1.87175428e-30 -4.57195169e-30] [-6.35213731e-30 -1.02736573e-48 -7.46441093e-31] [-5.99924079e-30 -1.87175428e-30 4.47864656e-30] [-1.99120824e-61 -9.35877141e-31 -4.47864656e-30] [-1.76448258e-31 -1.21260620e-09 1.88672721e-09] [ 2.64672388e-31 1.21260620e-09 1.88672721e-09] [ 2.64672388e-31 -1.21260620e-09 -1.88672721e-09] [-1.42747906e-40 1.21260620e-09 -1.88672721e-09] [-1.76448258e-31 -1.21260620e-09 1.88672721e-09] [ 2.64672388e-31 1.21260620e-09 1.88672721e-09] [ 2.64672388e-31 -1.21260620e-09 -1.88672721e-09] [-1.42747906e-40 1.21260620e-09 -1.88672721e-09] [-3.66399902e-09 1.07203850e-09 -3.99217957e-26] [ 3.66399902e-09 -1.07203850e-09 3.99199296e-26] [ 3.66399902e-09 1.07203850e-09 5.58132381e-26] [-3.66399902e-09 -1.07203850e-09 -5.58147310e-26] [-3.66399902e-09 1.07203850e-09 -3.99217957e-26] [ 3.66399902e-09 -1.07203850e-09 3.99206760e-26] [ 3.66399902e-09 1.07203850e-09 5.58132381e-26] [-3.66399902e-09 -1.07203850e-09 -5.58147310e-26] [-8.45766821e-10 -5.49461011e-10 -1.51226185e-26] [ 8.45766821e-10 5.49461011e-10 1.51224319e-26] [ 8.45766821e-10 -5.49461011e-10 6.97668589e-27] [-8.45766821e-10 5.49461011e-10 -6.97649928e-27] [-8.45766821e-10 -5.49461011e-10 -1.51226185e-26] [ 8.45766821e-10 5.49461011e-10 1.51224085e-26] [ 8.45766821e-10 -5.49461011e-10 6.97668589e-27] [-8.45766821e-10 5.49461011e-10 -6.97649928e-27] [ 2.91757227e-09 -1.18750121e-09 2.00689421e-09] [-2.91757227e-09 1.18750121e-09 2.00689421e-09] [-2.91757227e-09 -1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 -1.18750121e-09 2.00689421e-09] [-2.91757227e-09 1.18750121e-09 2.00689421e-09] [-2.91757227e-09 -1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 1.18750121e-09 -2.00689421e-09] [-2.91757227e-09 1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 -1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 1.18750121e-09 2.00689421e-09] [-2.91757227e-09 -1.18750121e-09 2.00689421e-09] [-2.91757227e-09 1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 -1.18750121e-09 -2.00689421e-09] [ 2.91757227e-09 1.18750121e-09 2.00689421e-09] [-2.91757227e-09 -1.18750121e-09 2.00689421e-09] [-7.27853812e-10 8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 -8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 8.75711613e-10 8.27958646e-10] [-7.27853812e-10 -8.75711613e-10 8.27958646e-10] [-7.27853812e-10 8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 -8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 8.75711613e-10 8.27958646e-10] [-7.27853812e-10 -8.75711613e-10 8.27958646e-10] [ 7.27853812e-10 -8.75711613e-10 8.27958646e-10] [-7.27853812e-10 8.75711613e-10 8.27958646e-10] [-7.27853812e-10 -8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 -8.75711613e-10 8.27958646e-10] [-7.27853812e-10 8.75711613e-10 8.27958646e-10] [-7.27853812e-10 -8.75711613e-10 -8.27958646e-10] [ 7.27853812e-10 8.75711613e-10 -8.27958646e-10] [ 5.12300020e-41 -1.39847417e-09 -1.03665034e-26] [-5.12300020e-41 1.39847417e-09 1.03664101e-26] [ 5.12300020e-41 -1.39847417e-09 -1.03664101e-26] [-5.12300020e-41 1.39847417e-09 1.03664101e-26] [ 1.41158607e-30 -3.88521137e-09 -9.35978101e-11] [-1.47203957e-40 3.88521137e-09 -9.35978101e-11] [ 1.47203957e-40 -3.88521137e-09 9.35978101e-11] [-1.37448260e-40 3.88521137e-09 9.35978101e-11] [ 1.41158607e-30 -3.88521137e-09 -9.35978101e-11] [-1.47203957e-40 3.88521137e-09 -9.35978101e-11] [ 1.47203957e-40 -3.88521137e-09 9.35978101e-11] [-1.37448260e-40 3.88521137e-09 9.35978101e-11] [-2.20403793e-09 -9.63383738e-10 -3.59357438e-26] [ 2.20403793e-09 9.63383738e-10 3.59357438e-26] [ 2.20403793e-09 -9.63383738e-10 2.16525300e-26] [-2.20403793e-09 9.63383738e-10 -2.16532764e-26] [-2.20403793e-09 -9.63383738e-10 -3.59357438e-26] [ 2.20403793e-09 9.63383738e-10 3.59356972e-26] [ 2.20403793e-09 -9.63383738e-10 2.16523434e-26] [-2.20403793e-09 9.63383738e-10 -2.16534630e-26] [ 4.59317430e-09 8.49646326e-10 5.69838447e-10] [-4.59317430e-09 -8.49646326e-10 5.69838447e-10] [-4.59317430e-09 8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 -8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 8.49646326e-10 5.69838447e-10] [-4.59317430e-09 -8.49646326e-10 5.69838447e-10] [-4.59317430e-09 8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 -8.49646326e-10 -5.69838447e-10] [-4.59317430e-09 -8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 -8.49646326e-10 5.69838447e-10] [-4.59317430e-09 8.49646326e-10 5.69838447e-10] [-4.59317430e-09 -8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 8.49646326e-10 -5.69838447e-10] [ 4.59317430e-09 -8.49646326e-10 5.69838447e-10] [-4.59317430e-09 8.49646326e-10 5.69838447e-10]] stress = [-4.92513221e-12 3.42380051e-12 -1.10241188e-13 1.46427306e-29 2.55066695e-43 -4.00948075e-43] energy per atom = -7.6213788736915955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0