element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] 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 = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 15:10:32 -282.780147 24.053865 BFGS: 1 15:10:32 -293.492323 3.142037 BFGS: 2 15:10:33 -295.072564 2.041744 BFGS: 3 15:10:33 -296.666630 1.694117 BFGS: 4 15:10:33 -297.080152 1.390909 BFGS: 5 15:10:33 -297.650747 1.450256 BFGS: 6 15:10:33 -297.842216 1.197095 BFGS: 7 15:10:33 -297.946023 0.395993 BFGS: 8 15:10:33 -298.005163 0.216073 BFGS: 9 15:10:33 -298.038933 0.235472 BFGS: 10 15:10:34 -298.046093 0.128097 BFGS: 11 15:10:34 -298.049921 0.122599 BFGS: 12 15:10:34 -298.053242 0.119407 BFGS: 13 15:10:34 -298.061005 0.118342 BFGS: 14 15:10:34 -298.065766 0.125694 BFGS: 15 15:10:34 -298.069512 0.133140 BFGS: 16 15:10:34 -298.073280 0.139194 BFGS: 17 15:10:35 -298.078812 0.140770 BFGS: 18 15:10:35 -298.084980 0.128993 BFGS: 19 15:10:35 -298.089029 0.103069 BFGS: 20 15:10:35 -298.091453 0.100311 BFGS: 21 15:10:35 -298.094806 0.153901 BFGS: 22 15:10:36 -298.099648 0.182121 BFGS: 23 15:10:36 -298.104883 0.151515 BFGS: 24 15:10:36 -298.107611 0.151036 BFGS: 25 15:10:36 -298.108580 0.141115 BFGS: 26 15:10:36 -298.109405 0.130159 BFGS: 27 15:10:37 -298.111076 0.112050 BFGS: 28 15:10:37 -298.114339 0.147945 BFGS: 29 15:10:37 -298.117838 0.168507 BFGS: 30 15:10:37 -298.121302 0.164109 BFGS: 31 15:10:37 -298.124465 0.143205 BFGS: 32 15:10:37 -298.127038 0.113091 BFGS: 33 15:10:37 -298.128956 0.095018 BFGS: 34 15:10:37 -298.130441 0.101581 BFGS: 35 15:10:37 -298.132722 0.090720 BFGS: 36 15:10:37 -298.135179 0.070580 BFGS: 37 15:10:38 -298.136339 0.039313 BFGS: 38 15:10:38 -298.136598 0.008711 BFGS: 39 15:10:38 -298.136623 0.000695 BFGS: 40 15:10:38 -298.136623 0.000115 BFGS: 41 15:10:38 -298.136623 0.000016 BFGS: 42 15:10:38 -298.136623 0.000003 BFGS: 43 15:10:38 -298.136623 0.000001 BFGS: 44 15:10:38 -298.136623 0.000000 BFGS: 45 15:10:38 -298.136623 0.000000 Minimization converged after 45 steps. Maximum force component: 5.32094067743294e-09 eV/Angstrom Maximum stress component: 3.8173701107403756e-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 = [[6.26629323e-01 6.26629323e-01 7.81364535e-35] [3.73370677e-01 3.73370677e-01 0.00000000e+00] [3.73370677e-01 6.26629323e-01 3.06964639e-34] [6.26629323e-01 3.73370677e-01 2.84639938e-34] [8.73370677e-01 8.73370677e-01 0.00000000e+00] [1.26629323e-01 1.26629323e-01 0.00000000e+00] [1.26629323e-01 8.73370677e-01 0.00000000e+00] [8.73370677e-01 1.26629323e-01 0.00000000e+00] [6.82623981e-01 6.82623981e-01 5.00000000e-01] [3.17376019e-01 3.17376019e-01 5.00000000e-01] [3.17376019e-01 6.82623981e-01 5.00000000e-01] [6.82623981e-01 3.17376019e-01 5.00000000e-01] [8.17376019e-01 8.17376019e-01 5.00000000e-01] [1.82623981e-01 1.82623981e-01 5.00000000e-01] [1.82623981e-01 8.17376019e-01 5.00000000e-01] [8.17376019e-01 1.82623981e-01 5.00000000e-01] [2.39078344e-01 2.89256773e-36 5.00000000e-01] [7.60921656e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.39078344e-01 5.00000000e-01] [0.00000000e+00 7.60921656e-01 5.00000000e-01] [2.60921656e-01 5.00000000e-01 5.00000000e-01] [7.39078344e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.60921656e-01 5.00000000e-01] [5.00000000e-01 7.39078344e-01 5.00000000e-01] [6.57864237e-01 1.57864237e-01 8.43174765e-01] [3.42135763e-01 8.42135763e-01 8.43174765e-01] [8.42135763e-01 6.57864237e-01 8.43174765e-01] [1.57864237e-01 3.42135763e-01 8.43174765e-01] [3.42135763e-01 1.57864237e-01 1.56825235e-01] [6.57864237e-01 8.42135763e-01 1.56825235e-01] [1.57864237e-01 6.57864237e-01 1.56825235e-01] [8.42135763e-01 3.42135763e-01 1.56825235e-01] [4.00727073e-01 2.74782846e-01 2.50530287e-01] [5.99272927e-01 7.25217154e-01 2.50530287e-01] [7.25217154e-01 4.00727073e-01 2.50530287e-01] [2.74782846e-01 5.99272927e-01 2.50530287e-01] [5.99272927e-01 2.74782846e-01 7.49469713e-01] [4.00727073e-01 7.25217154e-01 7.49469713e-01] [2.74782846e-01 4.00727073e-01 7.49469713e-01] [7.25217154e-01 5.99272927e-01 7.49469713e-01] [9.92729267e-02 2.25217154e-01 7.49469713e-01] [9.00727073e-01 7.74782846e-01 7.49469713e-01] [7.74782846e-01 9.92729267e-02 7.49469713e-01] [2.25217154e-01 9.00727073e-01 7.49469713e-01] [9.00727073e-01 2.25217154e-01 2.50530287e-01] [9.92729267e-02 7.74782846e-01 2.50530287e-01] [2.25217154e-01 9.92729267e-02 2.50530287e-01] [7.74782846e-01 9.00727073e-01 2.50530287e-01]] cellpar = Cell([[12.48412823302256, -7.257613898154805e-37, -4.352609258733502e-38], [1.300231434487495e-35, 12.484128233022558, -1.8163786048331463e-19], [1.4184051486243993e-36, -6.672965558981482e-20, 4.313450701234297]]) forces = [[-9.78123780e-12 -9.78123780e-12 1.84366846e-30] [ 9.78123780e-12 9.78123780e-12 -1.84366846e-30] [ 9.78123780e-12 -9.78123780e-12 -1.55904416e-30] [-9.78123780e-12 9.78123780e-12 -9.92990304e-31] [ 9.78123780e-12 9.78123780e-12 -1.84366846e-30] [-9.78123780e-12 -9.78123780e-12 1.84366846e-30] [-9.78123780e-12 9.78123780e-12 7.08366008e-31] [ 9.78123780e-12 -9.78123780e-12 1.42312148e-31] [ 2.21253982e-09 2.21253982e-09 -3.30420327e-29] [-2.21253982e-09 -2.21253982e-09 2.87886419e-29] [-2.21253982e-09 2.21253982e-09 -3.21913546e-29] [ 2.21253982e-09 -2.21253982e-09 3.55940672e-29] [-2.21253982e-09 -2.21253982e-09 3.13406764e-29] [ 2.21253982e-09 2.21253982e-09 -2.87886419e-29] [ 2.21253982e-09 -2.21253982e-09 3.21913546e-29] [-2.21253982e-09 2.21253982e-09 -3.38927109e-29] [ 3.56085428e-09 1.96964814e-29 -1.70135631e-30] [-3.56085428e-09 -9.84824070e-30 1.25582566e-47] [ 3.70865677e-45 3.56085428e-09 -5.18086598e-29] [-1.96964814e-29 -3.56085428e-09 5.09579816e-29] [-3.56085428e-09 -3.93929628e-29 1.29881177e-47] [ 3.56085428e-09 -2.95447221e-29 2.12669539e-31] [-3.70865677e-45 -3.56085428e-09 5.18086598e-29] [ 3.93929628e-29 3.56085428e-09 -5.18086598e-29] [-2.16431926e-09 -2.16431926e-09 6.19610839e-10] [ 2.16431926e-09 2.16431926e-09 6.19610839e-10] [ 2.16431926e-09 -2.16431926e-09 6.19610839e-10] [-2.16431926e-09 2.16431926e-09 6.19610839e-10] [ 2.16431926e-09 -2.16431926e-09 -6.19610839e-10] [-2.16431926e-09 2.16431926e-09 -6.19610839e-10] [-2.16431926e-09 -2.16431926e-09 -6.19610839e-10] [ 2.16431926e-09 2.16431926e-09 -6.19610839e-10] [ 2.69382484e-09 1.40851039e-09 -5.32094068e-09] [-2.69382484e-09 -1.40851039e-09 -5.32094068e-09] [-1.40851039e-09 2.69382484e-09 -5.32094068e-09] [ 1.40851039e-09 -2.69382484e-09 -5.32094068e-09] [-2.69382484e-09 1.40851039e-09 5.32094068e-09] [ 2.69382484e-09 -1.40851039e-09 5.32094068e-09] [ 1.40851039e-09 2.69382484e-09 5.32094068e-09] [-1.40851039e-09 -2.69382484e-09 5.32094068e-09] [-2.69382484e-09 -1.40851039e-09 5.32094068e-09] [ 2.69382484e-09 1.40851039e-09 5.32094068e-09] [ 1.40851039e-09 -2.69382484e-09 5.32094068e-09] [-1.40851039e-09 2.69382484e-09 5.32094068e-09] [ 2.69382484e-09 -1.40851039e-09 -5.32094068e-09] [-2.69382484e-09 1.40851039e-09 -5.32094068e-09] [-1.40851039e-09 -2.69382484e-09 -5.32094068e-09] [ 1.40851039e-09 2.69382484e-09 -5.32094068e-09]] stress = [-3.81737011e-10 -3.81737011e-10 -3.33600018e-10 5.21577712e-27 1.12431863e-46 -4.02507046e-62] energy per atom = -6.115173029141288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0