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 16:22:49 -282.780147 24.053865 BFGS: 1 16:22:50 -293.492323 3.142037 BFGS: 2 16:22:51 -295.072564 2.041744 BFGS: 3 16:22:51 -296.666630 1.694117 BFGS: 4 16:22:51 -297.080152 1.390909 BFGS: 5 16:22:51 -297.650747 1.450256 BFGS: 6 16:22:51 -297.842216 1.197095 BFGS: 7 16:22:52 -297.946023 0.395993 BFGS: 8 16:22:52 -298.005163 0.216073 BFGS: 9 16:22:52 -298.038933 0.235472 BFGS: 10 16:22:52 -298.046093 0.128097 BFGS: 11 16:22:52 -298.049921 0.122599 BFGS: 12 16:22:52 -298.053242 0.119407 BFGS: 13 16:22:52 -298.061005 0.118342 BFGS: 14 16:22:52 -298.065766 0.125694 BFGS: 15 16:22:52 -298.069512 0.133140 BFGS: 16 16:22:52 -298.073280 0.139194 BFGS: 17 16:22:52 -298.078812 0.140770 BFGS: 18 16:22:52 -298.084980 0.128993 BFGS: 19 16:22:52 -298.089029 0.103069 BFGS: 20 16:22:52 -298.091453 0.100311 BFGS: 21 16:22:52 -298.094806 0.153901 BFGS: 22 16:22:52 -298.099648 0.182121 BFGS: 23 16:22:53 -298.104883 0.151515 BFGS: 24 16:22:53 -298.107611 0.151036 BFGS: 25 16:22:53 -298.108580 0.141115 BFGS: 26 16:22:53 -298.109405 0.130159 BFGS: 27 16:22:53 -298.111076 0.112050 BFGS: 28 16:22:53 -298.114339 0.147945 BFGS: 29 16:22:53 -298.117838 0.168507 BFGS: 30 16:22:53 -298.121302 0.164109 BFGS: 31 16:22:53 -298.124465 0.143205 BFGS: 32 16:22:53 -298.127038 0.113091 BFGS: 33 16:22:53 -298.128956 0.095018 BFGS: 34 16:22:53 -298.130441 0.101581 BFGS: 35 16:22:53 -298.132722 0.090720 BFGS: 36 16:22:53 -298.135179 0.070580 BFGS: 37 16:22:54 -298.136339 0.039313 BFGS: 38 16:22:54 -298.136598 0.008711 BFGS: 39 16:22:54 -298.136623 0.000695 BFGS: 40 16:22:54 -298.136623 0.000115 BFGS: 41 16:22:54 -298.136623 0.000016 BFGS: 42 16:22:54 -298.136623 0.000003 BFGS: 43 16:22:54 -298.136623 0.000001 BFGS: 44 16:22:54 -298.136623 0.000000 BFGS: 45 16:22:54 -298.136623 0.000000 Minimization converged after 45 steps. Maximum force component: 5.314913707534607e-09 eV/Angstrom Maximum stress component: 3.810819493187399e-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 0.00000000e+00] [3.73370677e-01 3.73370677e-01 0.00000000e+00] [3.73370677e-01 6.26629323e-01 2.00922309e-34] [6.26629323e-01 3.73370677e-01 0.00000000e+00] [8.73370677e-01 8.73370677e-01 1.11623505e-35] [1.26629323e-01 1.26629323e-01 0.00000000e+00] [1.26629323e-01 8.73370677e-01 0.00000000e+00] [8.73370677e-01 1.26629323e-01 3.06964639e-35] [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 0.00000000e+00 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([[12.484128233024675, 3.70663335381179e-35, 6.499446187597131e-37], [-1.537099560800881e-35, 12.484128233024673, -4.790853457019162e-19], [1.0106878867944445e-36, -1.664154868857241e-19, 4.313450701233521]]) forces = [[ 3.51124163e-12 3.51124163e-12 7.15932311e-31] [-3.51124163e-12 -3.51124163e-12 9.85424002e-31] [-3.51124163e-12 3.51124163e-12 1.56661047e-30] [ 3.51124163e-12 -3.51124163e-12 1.34745845e-31] [-3.51124163e-12 -3.51124163e-12 9.85424002e-31] [ 3.51124163e-12 3.51124163e-12 -3.11211939e-30] [ 3.51124163e-12 -3.51124163e-12 -1.56661047e-30] [-3.51124163e-12 3.51124163e-12 -1.34745845e-31] [ 2.20863080e-09 2.20863080e-09 -8.39067541e-29] [-2.20863080e-09 -2.20863080e-09 8.56081104e-29] [-2.20863080e-09 2.20863080e-09 -8.47574322e-29] [ 2.20863080e-09 -2.20863080e-09 8.64587885e-29] [-2.20863080e-09 -2.20863080e-09 8.30560759e-29] [ 2.20863080e-09 2.20863080e-09 -8.53954408e-29] [ 2.20863080e-09 -2.20863080e-09 8.47574322e-29] [-2.20863080e-09 2.20863080e-09 -8.60334494e-29] [ 3.57588918e-09 1.06168265e-44 6.80542525e-30] [-3.57588918e-09 7.87859256e-29 -3.40271262e-30] [-1.96964814e-29 3.57588918e-09 -1.36376053e-28] [ 3.93929628e-29 -3.57588918e-09 1.37652070e-28] [-3.57588918e-09 -1.06168265e-44 -6.80542525e-30] [ 3.57588918e-09 -7.87859256e-29 3.40271262e-30] [-9.84824070e-30 -3.57588918e-09 1.38928087e-28] [-2.95447221e-29 3.57588918e-09 -1.37652070e-28] [-2.17096868e-09 -2.17096868e-09 6.19704419e-10] [ 2.17096868e-09 2.17096868e-09 6.19704419e-10] [ 2.17096868e-09 -2.17096868e-09 6.19704419e-10] [-2.17096868e-09 2.17096868e-09 6.19704419e-10] [ 2.17096868e-09 -2.17096868e-09 -6.19704419e-10] [-2.17096868e-09 2.17096868e-09 -6.19704419e-10] [-2.17096868e-09 -2.17096868e-09 -6.19704419e-10] [ 2.17096868e-09 2.17096868e-09 -6.19704419e-10] [ 2.67877538e-09 1.44016083e-09 -5.31491371e-09] [-2.67877538e-09 -1.44016083e-09 -5.31491371e-09] [-1.44016083e-09 2.67877538e-09 -5.31491371e-09] [ 1.44016083e-09 -2.67877538e-09 -5.31491371e-09] [-2.67877538e-09 1.44016083e-09 5.31491371e-09] [ 2.67877538e-09 -1.44016083e-09 5.31491371e-09] [ 1.44016083e-09 2.67877538e-09 5.31491371e-09] [-1.44016083e-09 -2.67877538e-09 5.31491371e-09] [-2.67877538e-09 -1.44016083e-09 5.31491371e-09] [ 2.67877538e-09 1.44016083e-09 5.31491371e-09] [ 1.44016083e-09 -2.67877538e-09 5.31491371e-09] [-1.44016083e-09 2.67877538e-09 5.31491371e-09] [ 2.67877538e-09 -1.44016083e-09 -5.31491371e-09] [-2.67877538e-09 1.44016083e-09 -5.31491371e-09] [-1.44016083e-09 -2.67877538e-09 -5.31491371e-09] [ 1.44016083e-09 2.67877538e-09 -5.31491371e-09]] stress = [-3.81081949e-10 -3.81081949e-10 -3.32872609e-10 9.22941393e-27 7.99804448e-47 4.42075003e-62] energy per atom = -6.115173029141441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0