element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 17:25:52 -48.326704 1.524665 BFGS: 1 17:25:52 -48.994200 1.220966 BFGS: 2 17:25:52 -49.892618 0.936036 BFGS: 3 17:25:53 -50.145758 0.703809 BFGS: 4 17:25:53 -50.255455 0.484009 BFGS: 5 17:25:53 -50.398191 0.433550 BFGS: 6 17:25:53 -50.431608 0.387194 BFGS: 7 17:25:54 -50.493122 0.320793 BFGS: 8 17:25:54 -50.539314 0.312513 BFGS: 9 17:25:54 -50.571603 0.193114 BFGS: 10 17:25:54 -50.583177 0.155683 BFGS: 11 17:25:55 -50.589658 0.154896 BFGS: 12 17:25:55 -50.600167 0.150133 BFGS: 13 17:25:55 -50.614958 0.138774 BFGS: 14 17:25:55 -50.629464 0.143027 BFGS: 15 17:25:55 -50.639740 0.126065 BFGS: 16 17:25:55 -50.647566 0.103855 BFGS: 17 17:25:55 -50.654586 0.079871 BFGS: 18 17:25:56 -50.659065 0.074811 BFGS: 19 17:25:56 -50.661064 0.075061 BFGS: 20 17:25:56 -50.662396 0.075339 BFGS: 21 17:25:56 -50.664724 0.074544 BFGS: 22 17:25:56 -50.669238 0.092018 BFGS: 23 17:25:56 -50.676867 0.115722 BFGS: 24 17:25:56 -50.684612 0.124831 BFGS: 25 17:25:56 -50.692448 0.115995 BFGS: 26 17:25:56 -50.699577 0.096489 BFGS: 27 17:25:56 -50.705617 0.082904 BFGS: 28 17:25:56 -50.710913 0.098782 BFGS: 29 17:25:56 -50.715486 0.095999 BFGS: 30 17:25:56 -50.719329 0.080585 BFGS: 31 17:25:56 -50.721465 0.073642 BFGS: 32 17:25:56 -50.723366 0.073098 BFGS: 33 17:25:56 -50.725880 0.068706 BFGS: 34 17:25:56 -50.727891 0.047216 BFGS: 35 17:25:56 -50.728716 0.019052 BFGS: 36 17:25:56 -50.728927 0.017250 BFGS: 37 17:25:57 -50.729024 0.014573 BFGS: 38 17:25:57 -50.729127 0.008998 BFGS: 39 17:25:57 -50.729181 0.004718 BFGS: 40 17:25:57 -50.729193 0.001105 BFGS: 41 17:25:57 -50.729194 0.000124 BFGS: 42 17:25:57 -50.729194 0.000010 BFGS: 43 17:25:57 -50.729194 0.000002 BFGS: 44 17:25:57 -50.729194 0.000001 BFGS: 45 17:25:57 -50.729194 0.000000 BFGS: 46 17:25:57 -50.729194 0.000000 BFGS: 47 17:25:57 -50.729194 0.000000 Minimization converged after 47 steps. Maximum force component: 2.822923520518865e-09 eV/Angstrom Maximum stress component: 4.430307410501208e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.79649824e-01 0.00000000e+00 1.85571528e-35] [7.20350176e-01 9.25143458e-36 2.35199274e-35] [2.12840395e-35 2.79649824e-01 0.00000000e+00] [2.25685416e-35 7.20350176e-01 0.00000000e+00] [0.00000000e+00 2.14250988e-35 2.79649824e-01] [0.00000000e+00 2.27624982e-35 7.20350176e-01] [8.20036128e-01 0.00000000e+00 5.00000000e-01] [1.79963872e-01 1.32960656e-35 5.00000000e-01] [5.00000000e-01 8.20036128e-01 0.00000000e+00] [5.00000000e-01 1.79963872e-01 1.39021799e-35] [0.00000000e+00 5.00000000e-01 8.20036128e-01] [1.13787700e-35 5.00000000e-01 1.79963872e-01] [7.48156265e-01 3.02827555e-01 9.13162280e-01] [2.51843735e-01 6.97172445e-01 9.13162280e-01] [2.51843735e-01 3.02827555e-01 8.68377205e-02] [7.48156265e-01 6.97172445e-01 8.68377205e-02] [9.13162280e-01 7.48156265e-01 3.02827555e-01] [9.13162280e-01 2.51843735e-01 6.97172445e-01] [8.68377205e-02 2.51843735e-01 3.02827555e-01] [8.68377205e-02 7.48156265e-01 6.97172445e-01] [3.02827555e-01 9.13162280e-01 7.48156265e-01] [6.97172445e-01 9.13162280e-01 2.51843735e-01] [3.02827555e-01 8.68377205e-02 2.51843735e-01] [6.97172445e-01 8.68377205e-02 7.48156265e-01] [9.17008213e-01 3.43151858e-01 8.55164446e-01] [8.29917874e-02 6.56848142e-01 8.55164446e-01] [8.29917874e-02 3.43151858e-01 1.44835554e-01] [9.17008213e-01 6.56848142e-01 1.44835554e-01] [8.55164446e-01 9.17008213e-01 3.43151858e-01] [8.55164446e-01 8.29917874e-02 6.56848142e-01] [1.44835554e-01 8.29917874e-02 3.43151858e-01] [1.44835554e-01 9.17008213e-01 6.56848142e-01] [3.43151858e-01 8.55164446e-01 9.17008213e-01] [6.56848142e-01 8.55164446e-01 8.29917874e-02] [3.43151858e-01 1.44835554e-01 8.29917874e-02] [6.56848142e-01 1.44835554e-01 9.17008213e-01]] cellpar = Cell([8.9623376663486, 8.9623376663486, 8.9623376663486]) forces = [[ 7.91012865e-10 2.94584909e-31 0.00000000e+00] [-7.91012865e-10 1.47292454e-31 0.00000000e+00] [ 0.00000000e+00 7.91012865e-10 2.94584909e-31] [ 0.00000000e+00 -7.91012865e-10 0.00000000e+00] [ 2.94584909e-31 0.00000000e+00 7.91012865e-10] [ 0.00000000e+00 0.00000000e+00 -7.91012865e-10] [ 8.81793527e-10 0.00000000e+00 0.00000000e+00] [-8.81793527e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 8.81793527e-10 0.00000000e+00] [ 0.00000000e+00 -8.81793527e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 8.81793527e-10] [ 0.00000000e+00 0.00000000e+00 -8.81793527e-10] [-1.29786932e-11 2.26400086e-09 2.82292352e-09] [ 1.29786932e-11 -2.26400086e-09 2.82292352e-09] [ 1.29786932e-11 2.26400086e-09 -2.82292352e-09] [-1.29786932e-11 -2.26400086e-09 -2.82292352e-09] [ 2.82292352e-09 -1.29786932e-11 2.26400086e-09] [ 2.82292352e-09 1.29786932e-11 -2.26400086e-09] [-2.82292352e-09 1.29786932e-11 2.26400086e-09] [-2.82292352e-09 -1.29786932e-11 -2.26400086e-09] [ 2.26400086e-09 2.82292352e-09 -1.29786932e-11] [-2.26400086e-09 2.82292352e-09 1.29786932e-11] [ 2.26400086e-09 -2.82292352e-09 1.29786932e-11] [-2.26400086e-09 -2.82292352e-09 -1.29786932e-11] [ 1.38603687e-10 3.98461415e-10 -1.04937241e-09] [-1.38603687e-10 -3.98461415e-10 -1.04937241e-09] [-1.38603687e-10 3.98461415e-10 1.04937241e-09] [ 1.38603687e-10 -3.98461415e-10 1.04937241e-09] [-1.04937241e-09 1.38603687e-10 3.98461415e-10] [-1.04937241e-09 -1.38603687e-10 -3.98461415e-10] [ 1.04937241e-09 -1.38603687e-10 3.98461415e-10] [ 1.04937241e-09 1.38603687e-10 -3.98461415e-10] [ 3.98461415e-10 -1.04937241e-09 1.38603687e-10] [-3.98461415e-10 -1.04937241e-09 -1.38603687e-10] [ 3.98461415e-10 1.04937241e-09 -1.38603687e-10] [-3.98461415e-10 1.04937241e-09 1.38603687e-10]] stress = [-4.43030741e-11 -4.43030741e-11 -4.43030741e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4091442653860098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0