element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 16:13:39 -348.604738 3.368895 BFGS: 1 16:13:39 -350.614327 1.654332 BFGS: 2 16:13:39 -351.363855 0.524285 BFGS: 3 16:13:39 -351.409909 0.527397 BFGS: 4 16:13:39 -351.444966 0.513710 BFGS: 5 16:13:39 -351.465341 0.495718 BFGS: 6 16:13:39 -351.518268 0.445730 BFGS: 7 16:13:40 -351.568386 0.420043 BFGS: 8 16:13:40 -351.617220 0.392106 BFGS: 9 16:13:40 -351.664606 0.362555 BFGS: 10 16:13:40 -351.710061 0.332260 BFGS: 11 16:13:40 -351.753164 0.301730 BFGS: 12 16:13:40 -351.793520 0.271306 BFGS: 13 16:13:41 -351.830866 0.251672 BFGS: 14 16:13:41 -351.864836 0.234917 BFGS: 15 16:13:41 -351.895252 0.214132 BFGS: 16 16:13:41 -351.921911 0.189979 BFGS: 17 16:13:41 -351.944655 0.162537 BFGS: 18 16:13:41 -351.963333 0.141918 BFGS: 19 16:13:41 -351.977632 0.116146 BFGS: 20 16:13:42 -351.987542 0.098422 BFGS: 21 16:13:42 -351.993206 0.111780 BFGS: 22 16:13:42 -351.996420 0.106845 BFGS: 23 16:13:42 -352.002618 0.079729 BFGS: 24 16:13:42 -352.005591 0.057427 BFGS: 25 16:13:42 -352.007574 0.056642 BFGS: 26 16:13:43 -352.009155 0.055958 BFGS: 27 16:13:43 -352.010884 0.046538 BFGS: 28 16:13:43 -352.011925 0.051335 BFGS: 29 16:13:43 -352.012400 0.056207 BFGS: 30 16:13:43 -352.012730 0.056916 BFGS: 31 16:13:43 -352.013184 0.054223 BFGS: 32 16:13:44 -352.013818 0.047897 BFGS: 33 16:13:44 -352.014737 0.046485 BFGS: 34 16:13:44 -352.016042 0.046170 BFGS: 35 16:13:44 -352.017708 0.048302 BFGS: 36 16:13:44 -352.019270 0.035605 BFGS: 37 16:13:44 -352.020232 0.034536 BFGS: 38 16:13:45 -352.020738 0.041163 BFGS: 39 16:13:45 -352.021208 0.044558 BFGS: 40 16:13:45 -352.021964 0.044380 BFGS: 41 16:13:45 -352.023082 0.047753 BFGS: 42 16:13:45 -352.024263 0.047976 BFGS: 43 16:13:46 -352.024988 0.029999 BFGS: 44 16:13:46 -352.025266 0.015580 BFGS: 45 16:13:46 -352.025390 0.010943 BFGS: 46 16:13:46 -352.025482 0.011647 BFGS: 47 16:13:46 -352.025540 0.007841 BFGS: 48 16:13:46 -352.025570 0.006079 BFGS: 49 16:13:47 -352.025588 0.005202 BFGS: 50 16:13:47 -352.025606 0.005613 BFGS: 51 16:13:47 -352.025631 0.006402 BFGS: 52 16:13:47 -352.025668 0.008000 BFGS: 53 16:13:47 -352.025719 0.010068 BFGS: 54 16:13:47 -352.025776 0.009487 BFGS: 55 16:13:48 -352.025815 0.005745 BFGS: 56 16:13:48 -352.025829 0.003211 BFGS: 57 16:13:48 -352.025832 0.001182 BFGS: 58 16:13:48 -352.025832 0.000687 BFGS: 59 16:13:48 -352.025833 0.000542 BFGS: 60 16:13:48 -352.025833 0.000236 BFGS: 61 16:13:49 -352.025833 0.000051 BFGS: 62 16:13:49 -352.025833 0.000026 BFGS: 63 16:13:49 -352.025833 0.000010 BFGS: 64 16:13:49 -352.025833 0.000003 BFGS: 65 16:13:49 -352.025833 0.000001 BFGS: 66 16:13:49 -352.025833 0.000001 BFGS: 67 16:13:49 -352.025833 0.000000 BFGS: 68 16:13:50 -352.025833 0.000000 BFGS: 69 16:13:50 -352.025833 0.000000 BFGS: 70 16:13:50 -352.025833 0.000000 BFGS: 71 16:13:50 -352.025833 0.000000 BFGS: 72 16:13:50 -352.025833 0.000000 Minimization converged after 72 steps. Maximum force component: 7.0387879656796945e-09 eV/Angstrom Maximum stress component: 1.1380958314224485e-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', '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'] basis = [[5.00000000e-01 6.98663893e-01 5.00000000e-01] [5.00000000e-01 3.01336107e-01 5.00000000e-01] [8.01336107e-01 4.55648423e-12 5.00000000e-01] [1.98663893e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 8.01336107e-01 5.00000000e-01] [4.55671009e-12 1.98663893e-01 5.00000000e-01] [6.98663893e-01 5.00000000e-01 5.00000000e-01] [3.01336107e-01 5.00000000e-01 5.00000000e-01] [8.23849566e-01 1.76150434e-01 8.41831252e-01] [1.76150434e-01 8.23849566e-01 8.41831252e-01] [3.23849566e-01 3.23849566e-01 8.41831252e-01] [6.76150434e-01 6.76150434e-01 8.41831252e-01] [6.76150434e-01 3.23849566e-01 1.58168748e-01] [3.23849566e-01 6.76150434e-01 1.58168748e-01] [1.76150434e-01 1.76150434e-01 1.58168748e-01] [8.23849566e-01 8.23849566e-01 1.58168748e-01] [5.00000000e-01 8.02196013e-01 5.28079550e-11] [5.00000000e-01 1.97803987e-01 5.28079544e-11] [6.97803987e-01 2.52214054e-11 5.28079540e-11] [3.02196013e-01 1.00000000e+00 5.28079542e-11] [1.00000000e+00 6.97803987e-01 1.00000000e+00] [2.52216312e-11 3.02196013e-01 1.00000000e+00] [8.02196013e-01 5.00000000e-01 1.00000000e+00] [1.97803987e-01 5.00000000e-01 1.00000000e+00] [6.44682455e-01 1.44682455e-01 5.00000000e-01] [3.55317545e-01 8.55317545e-01 5.00000000e-01] [3.55317545e-01 1.44682455e-01 5.00000000e-01] [6.44682455e-01 8.55317545e-01 5.00000000e-01] [8.55317545e-01 3.55317545e-01 5.00000000e-01] [1.44682455e-01 6.44682455e-01 5.00000000e-01] [1.44682455e-01 3.55317545e-01 5.00000000e-01] [8.55317545e-01 6.44682455e-01 5.00000000e-01] [5.82839765e-01 7.60828328e-01 7.24617105e-01] [4.17160235e-01 2.39171672e-01 7.24617105e-01] [7.39171672e-01 8.28397651e-02 7.24617105e-01] [2.60828328e-01 9.17160235e-01 7.24617105e-01] [9.17160235e-01 7.39171672e-01 2.75382895e-01] [8.28397651e-02 2.60828328e-01 2.75382895e-01] [7.60828328e-01 4.17160235e-01 2.75382895e-01] [2.39171672e-01 5.82839765e-01 2.75382895e-01] [5.82839765e-01 2.39171672e-01 2.75382895e-01] [4.17160235e-01 7.60828328e-01 2.75382895e-01] [2.60828328e-01 8.28397651e-02 2.75382895e-01] [7.39171672e-01 9.17160235e-01 2.75382895e-01] [9.17160235e-01 2.60828328e-01 7.24617105e-01] [8.28397651e-02 7.39171672e-01 7.24617105e-01] [2.39171672e-01 4.17160235e-01 7.24617105e-01] [7.60828328e-01 5.82839765e-01 7.24617105e-01]] cellpar = Cell([[12.00901310908682, -5.4387958993619655e-18, -1.497898544883015e-35], [5.438795899361962e-18, 12.009013109086819, 7.70912770241181e-19], [6.068251970802258e-36, 2.8990193387137433e-19, 4.429954211221042]]) forces = [[-4.35089499e-09 -1.16542734e-09 3.33371969e-09] [ 4.35089499e-09 1.16542734e-09 3.33371969e-09] [ 1.16542734e-09 -4.35089499e-09 3.33371969e-09] [-1.16542734e-09 4.35089499e-09 3.33371969e-09] [ 4.35089499e-09 1.16542734e-09 -3.33371969e-09] [-4.35089499e-09 -1.16542734e-09 -3.33371969e-09] [-1.16542734e-09 4.35089499e-09 -3.33371969e-09] [ 1.16542734e-09 -4.35089499e-09 -3.33371969e-09] [ 3.36922860e-09 1.85697372e-09 -1.89728525e-09] [-3.36922860e-09 -1.85697372e-09 -1.89728525e-09] [-1.85697372e-09 3.36922860e-09 -1.89728525e-09] [ 1.85697372e-09 -3.36922860e-09 -1.89728525e-09] [-3.36922860e-09 -1.85697372e-09 1.89728525e-09] [ 3.36922860e-09 1.85697372e-09 1.89728525e-09] [ 1.85697372e-09 -3.36922860e-09 1.89728525e-09] [-1.85697372e-09 3.36922860e-09 1.89728525e-09] [-6.88247534e-09 1.32283901e-09 -5.09906626e-09] [ 6.88247534e-09 -1.32283901e-09 -5.09906626e-09] [-1.32283901e-09 -6.88247534e-09 -5.09906626e-09] [ 1.32283901e-09 6.88247534e-09 -5.09906626e-09] [ 6.88247534e-09 -1.32283901e-09 5.09906626e-09] [-6.88247534e-09 1.32283901e-09 5.09906626e-09] [ 1.32283901e-09 6.88247534e-09 5.09906626e-09] [-1.32283901e-09 -6.88247534e-09 5.09906626e-09] [ 2.74307131e-09 2.69737149e-10 2.56821875e-09] [-2.74307131e-09 -2.69737149e-10 2.56821875e-09] [-2.69737149e-10 2.74307131e-09 2.56821875e-09] [ 2.69737149e-10 -2.74307131e-09 2.56821875e-09] [-2.74307131e-09 -2.69737149e-10 -2.56821875e-09] [ 2.74307131e-09 2.69737149e-10 -2.56821875e-09] [ 2.69737149e-10 -2.74307131e-09 -2.56821875e-09] [-2.69737149e-10 2.74307131e-09 -2.56821875e-09] [ 7.03878797e-09 2.40270414e-09 -3.72939305e-09] [-7.03878797e-09 -2.40270414e-09 -3.72939305e-09] [-2.40270414e-09 7.03878797e-09 -3.72939305e-09] [ 2.40270414e-09 -7.03878797e-09 -3.72939305e-09] [-7.03878797e-09 -2.40270414e-09 3.72939305e-09] [ 7.03878797e-09 2.40270414e-09 3.72939305e-09] [ 2.40270414e-09 -7.03878797e-09 3.72939305e-09] [-2.40270414e-09 7.03878797e-09 3.72939305e-09] [-3.69616565e-09 9.20934813e-10 3.17251915e-09] [ 3.69616565e-09 -9.20934813e-10 3.17251915e-09] [-9.20934813e-10 -3.69616565e-09 3.17251915e-09] [ 9.20934813e-10 3.69616565e-09 3.17251915e-09] [ 3.69616565e-09 -9.20934813e-10 -3.17251915e-09] [-3.69616565e-09 9.20934813e-10 -3.17251915e-09] [ 9.20934813e-10 3.69616565e-09 -3.17251915e-09] [-9.20934813e-10 -3.69616565e-09 -3.17251915e-09]] stress = [-2.97178604e-12 -2.97178604e-12 -1.13809583e-10 -1.72909408e-29 -7.41419291e-33 3.13116294e-46] energy per atom = -7.333871518490412 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.