element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 19:06:53 -311.376632 1.0404 BFGS: 1 19:06:53 -311.447011 0.5767 BFGS: 2 19:06:53 -311.488905 0.5334 BFGS: 3 19:06:53 -311.527183 0.5148 BFGS: 4 19:06:53 -311.595883 0.4701 BFGS: 5 19:06:53 -311.650987 0.3886 BFGS: 6 19:06:53 -311.689016 0.2341 BFGS: 7 19:06:54 -311.710234 0.2160 BFGS: 8 19:06:54 -311.741303 0.2343 BFGS: 9 19:06:54 -311.760523 0.2909 BFGS: 10 19:06:54 -311.766497 0.1769 BFGS: 11 19:06:54 -311.769204 0.0626 BFGS: 12 19:06:54 -311.769646 0.0581 BFGS: 13 19:06:54 -311.771988 0.0363 BFGS: 14 19:06:54 -311.773515 0.0457 BFGS: 15 19:06:54 -311.776666 0.0491 BFGS: 16 19:06:54 -311.778210 0.0310 BFGS: 17 19:06:54 -311.778373 0.0179 BFGS: 18 19:06:54 -311.778250 0.0142 BFGS: 19 19:06:54 -311.778164 0.0125 BFGS: 20 19:06:54 -311.778128 0.0151 BFGS: 21 19:06:54 -311.778195 0.0159 BFGS: 22 19:06:54 -311.778327 0.0145 BFGS: 23 19:06:54 -311.778416 0.0131 BFGS: 24 19:06:54 -311.778480 0.0123 BFGS: 25 19:06:54 -311.778597 0.0149 BFGS: 26 19:06:54 -311.778791 0.0184 BFGS: 27 19:06:54 -311.779113 0.0226 BFGS: 28 19:06:54 -311.779521 0.0251 BFGS: 29 19:06:54 -311.779789 0.0218 BFGS: 30 19:06:54 -311.779734 0.0135 BFGS: 31 19:06:54 -311.779584 0.0077 BFGS: 32 19:06:54 -311.779510 0.0065 BFGS: 33 19:06:54 -311.779435 0.0055 BFGS: 34 19:06:55 -311.779378 0.0041 BFGS: 35 19:06:55 -311.779389 0.0047 BFGS: 36 19:06:55 -311.779443 0.0042 BFGS: 37 19:06:55 -311.779472 0.0039 BFGS: 38 19:06:55 -311.779483 0.0037 BFGS: 39 19:06:55 -311.779506 0.0033 BFGS: 40 19:06:55 -311.779539 0.0031 BFGS: 41 19:06:55 -311.779593 0.0040 BFGS: 42 19:06:55 -311.779667 0.0049 BFGS: 43 19:06:55 -311.779735 0.0050 BFGS: 44 19:06:55 -311.779733 0.0033 BFGS: 45 19:06:55 -311.779668 0.0011 BFGS: 46 19:06:55 -311.779627 0.0002 BFGS: 47 19:06:55 -311.779620 0.0000 BFGS: 48 19:06:55 -311.779620 0.0000 BFGS: 49 19:06:55 -311.779620 0.0000 BFGS: 50 19:06:55 -311.779620 0.0000 BFGS: 51 19:06:55 -311.779620 0.0000 Minimization converged after 51 steps. Maximum force component: 2.878520038908777e-09 eV/Angstrom Maximum stress component: 5.3777580568690755e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 7.73796432e-34] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.71213940e-34] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.09383035e-37] [8.01686079e-01 8.58840431e-17 0.00000000e+00] [1.98313921e-01 5.00000000e-01 5.00000000e-01] [3.01686079e-01 5.00000000e-01 6.55678454e-38] [6.98313921e-01 8.58840431e-17 5.00000000e-01] [1.98313921e-01 8.58840431e-17 0.00000000e+00] [8.01686079e-01 5.00000000e-01 5.00000000e-01] [6.98313921e-01 5.00000000e-01 7.25869219e-37] [3.01686079e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.86765607e-01 2.50000000e-01] [7.50000000e-01 1.13234393e-01 7.50000000e-01] [7.50000000e-01 8.86765607e-01 2.50000000e-01] [2.50000000e-01 6.13234393e-01 7.50000000e-01] [7.50000000e-01 6.13234393e-01 7.50000000e-01] [2.50000000e-01 8.86765607e-01 2.50000000e-01] [2.50000000e-01 1.13234393e-01 7.50000000e-01] [7.50000000e-01 3.86765607e-01 2.50000000e-01] [1.00000000e+00 3.36452472e-01 3.88054402e-01] [1.00000000e+00 1.63547528e-01 8.88054402e-01] [1.00000000e+00 8.36452472e-01 1.11945598e-01] [1.00000000e+00 6.63547528e-01 6.11945598e-01] [5.00000000e-01 8.36452472e-01 3.88054402e-01] [5.00000000e-01 6.63547528e-01 8.88054402e-01] [5.00000000e-01 3.36452472e-01 1.11945598e-01] [5.00000000e-01 1.63547528e-01 6.11945598e-01] [6.74110928e-01 1.32902934e-01 5.90256171e-01] [3.25889072e-01 3.67097066e-01 9.02561707e-02] [3.25889072e-01 6.32902934e-01 9.09743829e-01] [6.74110928e-01 8.67097066e-01 4.09743829e-01] [1.74110928e-01 6.32902934e-01 5.90256171e-01] [8.25889072e-01 8.67097066e-01 9.02561707e-02] [8.25889072e-01 1.32902934e-01 9.09743829e-01] [1.74110928e-01 3.67097066e-01 4.09743829e-01] [3.25889072e-01 8.67097066e-01 4.09743829e-01] [6.74110928e-01 6.32902934e-01 9.09743829e-01] [6.74110928e-01 3.67097066e-01 9.02561707e-02] [3.25889072e-01 1.32902934e-01 5.90256171e-01] [8.25889072e-01 3.67097066e-01 4.09743829e-01] [1.74110928e-01 1.32902934e-01 9.09743829e-01] [1.74110928e-01 8.67097066e-01 9.02561707e-02] [8.25889072e-01 6.32902934e-01 5.90256171e-01]] cellpar = Cell([[9.054759746647395, -2.111426861568176e-36, 0.0], [6.406726589729629e-36, 10.27313005183147, 0.0], [0.0, 0.0, 8.979170217258098]]) forces = [[ 1.14287136e-28 -3.88995392e-28 2.26666123e-28] [ 3.23457033e-64 5.18660523e-28 4.53332246e-28] [-1.05715600e-27 1.29665131e-28 -2.26666123e-28] [-2.28574271e-28 2.59330262e-28 -4.53332246e-28] [ 2.40065767e-64 3.84943357e-28 -3.39999185e-28] [ 4.57148542e-28 4.86244240e-28 -2.26666123e-28] [-1.82859417e-27 4.26399259e-64 4.53332246e-28] [ 6.85722813e-28 -1.59899722e-64 1.13333062e-28] [-1.29880958e-10 8.10407067e-30 0.00000000e+00] [ 1.29880958e-10 -6.07805300e-30 -8.16241532e-31] [-1.29880958e-10 4.05203534e-30 -8.85414543e-31] [ 1.29880958e-10 8.10407067e-30 0.00000000e+00] [ 1.29880958e-10 -8.10407067e-30 1.77082909e-30] [-1.29880958e-10 6.07805300e-30 7.74737725e-31] [ 1.29880958e-10 -4.05203534e-30 4.42707272e-30] [-1.29880958e-10 -8.10407067e-30 0.00000000e+00] [ 2.23217062e-31 -7.49923033e-10 1.43879863e-30] [-1.22769384e-30 7.49923033e-10 6.19790180e-30] [-8.92868246e-31 -7.49923033e-10 1.77082909e-30] [-1.78573649e-30 7.49923033e-10 0.00000000e+00] [ 4.67681399e-46 7.49923033e-10 0.00000000e+00] [-8.92868246e-31 -7.49923033e-10 -5.31248726e-30] [ 4.74336256e-31 7.49923033e-10 -6.19790180e-30] [-4.46434123e-31 -7.49923033e-10 7.52602362e-30] [-2.67247496e-46 -4.28529022e-10 1.27674042e-10] [ 6.69651185e-31 4.28529022e-10 1.27674042e-10] [ 1.15793851e-30 -4.28529022e-10 -1.27674042e-10] [-1.84154076e-30 4.28529022e-10 -1.27674042e-10] [-2.67247496e-46 -4.28529022e-10 1.27674042e-10] [ 8.92868246e-31 4.28529022e-10 1.27674042e-10] [ 8.92868246e-31 -4.28529022e-10 -1.27674042e-10] [-1.78573649e-30 4.28529022e-10 -1.27674042e-10] [ 1.33615918e-09 -2.87852004e-09 1.84621782e-09] [-1.33615918e-09 2.87852004e-09 1.84621782e-09] [-1.33615918e-09 -2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 -2.87852004e-09 1.84621782e-09] [-1.33615918e-09 2.87852004e-09 1.84621782e-09] [-1.33615918e-09 -2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 2.87852004e-09 -1.84621782e-09] [-1.33615918e-09 2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 -2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 2.87852004e-09 1.84621782e-09] [-1.33615918e-09 -2.87852004e-09 1.84621782e-09] [-1.33615918e-09 2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 -2.87852004e-09 -1.84621782e-09] [ 1.33615918e-09 2.87852004e-09 1.84621782e-09] [-1.33615918e-09 -2.87852004e-09 1.84621782e-09]] stress = [-5.37775806e-11 1.19911800e-11 3.82800127e-11 0.00000000e+00 0.00000000e+00 2.17100429e-30] energy per atom = -6.399402133629418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0