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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 17:25:32 -276.249214 42.752664 BFGS: 1 17:25:32 -290.912839 10.392131 BFGS: 2 17:25:33 -296.770243 3.446945 BFGS: 3 17:25:33 -296.853798 3.264146 BFGS: 4 17:25:34 -297.669245 1.272657 BFGS: 5 17:25:34 -297.893527 1.986797 BFGS: 6 17:25:35 -297.971213 2.700972 BFGS: 7 17:25:35 -298.158083 0.692290 BFGS: 8 17:25:36 -298.235776 0.566711 BFGS: 9 17:25:36 -298.318959 0.544013 BFGS: 10 17:25:37 -298.341628 0.426607 BFGS: 11 17:25:37 -298.400749 0.516431 BFGS: 12 17:25:38 -298.446439 0.561043 BFGS: 13 17:25:38 -298.487720 0.557622 BFGS: 14 17:25:38 -298.524360 0.498719 BFGS: 15 17:25:39 -298.555476 0.402975 BFGS: 16 17:25:39 -298.587645 0.488442 BFGS: 17 17:25:40 -298.627691 0.469510 BFGS: 18 17:25:40 -298.649586 0.304570 BFGS: 19 17:25:41 -298.663998 0.249956 BFGS: 20 17:25:41 -298.691959 0.254900 BFGS: 21 17:25:41 -298.711374 0.228412 BFGS: 22 17:25:42 -298.721512 0.194372 BFGS: 23 17:25:42 -298.725477 0.176656 BFGS: 24 17:25:42 -298.727777 0.173168 BFGS: 25 17:25:43 -298.730431 0.180228 BFGS: 26 17:25:44 -298.733006 0.195574 BFGS: 27 17:25:45 -298.735584 0.209493 BFGS: 28 17:25:45 -298.739035 0.212461 BFGS: 29 17:25:46 -298.744904 0.203046 BFGS: 30 17:25:46 -298.751592 0.230060 BFGS: 31 17:25:47 -298.758763 0.226782 BFGS: 32 17:25:47 -298.765904 0.209431 BFGS: 33 17:25:48 -298.772647 0.192299 BFGS: 34 17:25:48 -298.778803 0.184406 BFGS: 35 17:25:50 -298.784305 0.186905 BFGS: 36 17:25:51 -298.789138 0.194775 BFGS: 37 17:25:51 -298.793297 0.201457 BFGS: 38 17:25:52 -298.796759 0.201319 BFGS: 39 17:25:53 -298.799469 0.189038 BFGS: 40 17:25:54 -298.801316 0.155525 BFGS: 41 17:25:54 -298.802091 0.113809 BFGS: 42 17:25:55 -298.802784 0.056050 BFGS: 43 17:25:56 -298.803153 0.020819 BFGS: 44 17:25:56 -298.803321 0.009945 BFGS: 45 17:25:57 -298.803412 0.004155 BFGS: 46 17:25:57 -298.803454 0.001212 BFGS: 47 17:25:58 -298.803460 0.000508 BFGS: 48 17:25:59 -298.803458 0.000121 BFGS: 49 17:25:59 -298.803458 0.000034 BFGS: 50 17:26:00 -298.803458 0.000014 BFGS: 51 17:26:00 -298.803458 0.000004 BFGS: 52 17:26:00 -298.803458 0.000001 BFGS: 53 17:26:01 -298.803458 0.000000 BFGS: 54 17:26:01 -298.803458 0.000000 BFGS: 55 17:26:01 -298.803458 0.000000 BFGS: 56 17:26:01 -298.803458 0.000000 BFGS: 57 17:26:02 -298.803458 0.000000 Minimization converged after 57 steps. Maximum force component: 6.140145128084829e-09 eV/Angstrom Maximum stress component: 1.2021863295356064e-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 = [[6.24511495e-01 6.24511495e-01 1.11331518e-35] [3.75488505e-01 3.75488505e-01 0.00000000e+00] [3.75488505e-01 6.24511495e-01 1.89263581e-34] [6.24511495e-01 3.75488505e-01 0.00000000e+00] [8.75488505e-01 8.75488505e-01 0.00000000e+00] [1.24511495e-01 1.24511495e-01 0.00000000e+00] [1.24511495e-01 8.75488505e-01 0.00000000e+00] [8.75488505e-01 1.24511495e-01 2.01440466e-34] [6.84200952e-01 6.84200952e-01 5.00000000e-01] [3.15799048e-01 3.15799048e-01 5.00000000e-01] [3.15799048e-01 6.84200952e-01 5.00000000e-01] [6.84200952e-01 3.15799048e-01 5.00000000e-01] [8.15799048e-01 8.15799048e-01 5.00000000e-01] [1.84200952e-01 1.84200952e-01 5.00000000e-01] [1.84200952e-01 8.15799048e-01 5.00000000e-01] [8.15799048e-01 1.84200952e-01 5.00000000e-01] [2.40608228e-01 3.07956294e-33 5.00000000e-01] [7.59391772e-01 0.00000000e+00 5.00000000e-01] [1.48631974e-33 2.40608228e-01 5.00000000e-01] [4.56329375e-33 7.59391772e-01 5.00000000e-01] [2.59391772e-01 5.00000000e-01 5.00000000e-01] [7.40608228e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.59391772e-01 5.00000000e-01] [5.00000000e-01 7.40608228e-01 5.00000000e-01] [6.58048945e-01 1.58048945e-01 8.57611386e-01] [3.41951055e-01 8.41951055e-01 8.57611386e-01] [8.41951055e-01 6.58048945e-01 8.57611386e-01] [1.58048945e-01 3.41951055e-01 8.57611386e-01] [3.41951055e-01 1.58048945e-01 1.42388614e-01] [6.58048945e-01 8.41951055e-01 1.42388614e-01] [1.58048945e-01 6.58048945e-01 1.42388614e-01] [8.41951055e-01 3.41951055e-01 1.42388614e-01] [3.98681326e-01 2.74484828e-01 2.50525808e-01] [6.01318674e-01 7.25515172e-01 2.50525808e-01] [7.25515172e-01 3.98681326e-01 2.50525808e-01] [2.74484828e-01 6.01318674e-01 2.50525808e-01] [6.01318674e-01 2.74484828e-01 7.49474192e-01] [3.98681326e-01 7.25515172e-01 7.49474192e-01] [2.74484828e-01 3.98681326e-01 7.49474192e-01] [7.25515172e-01 6.01318674e-01 7.49474192e-01] [1.01318674e-01 2.25515172e-01 7.49474192e-01] [8.98681326e-01 7.74484828e-01 7.49474192e-01] [7.74484828e-01 1.01318674e-01 7.49474192e-01] [2.25515172e-01 8.98681326e-01 7.49474192e-01] [8.98681326e-01 2.25515172e-01 2.50525808e-01] [1.01318674e-01 7.74484828e-01 2.50525808e-01] [2.25515172e-01 1.01318674e-01 2.50525808e-01] [7.74484828e-01 8.98681326e-01 2.50525808e-01]] cellpar = Cell([[12.618234038541717, 1.4301025464423373e-35, -3.263599689639323e-38], [4.0588215917127275e-37, 12.618234038541717, -1.0717596635043852e-19], [5.507816747100175e-37, -4.125238300879619e-20, 4.324763490159312]]) forces = [[-6.93225309e-10 -6.93225309e-10 5.88807373e-30] [ 6.93225309e-10 6.93225309e-10 -5.88807373e-30] [ 6.93225309e-10 -6.93225309e-10 5.97469732e-30] [-6.93225309e-10 6.93225309e-10 -6.31452834e-30] [ 6.93225309e-10 6.93225309e-10 -5.88807373e-30] [-6.93225309e-10 -6.93225309e-10 5.46161913e-30] [-6.93225309e-10 6.93225309e-10 -5.94138056e-30] [ 6.93225309e-10 -6.93225309e-10 6.63436929e-30] [-1.24085363e-09 -1.24085363e-09 1.05394849e-29] [ 1.24085363e-09 1.24085363e-09 -1.05394849e-29] [ 1.24085363e-09 -1.24085363e-09 9.31342792e-30] [-1.24085363e-09 1.24085363e-09 -7.12784807e-30] [ 1.24085363e-09 1.24085363e-09 -1.09659395e-29] [-1.24085363e-09 -1.24085363e-09 1.56569402e-29] [-1.24085363e-09 1.24085363e-09 -1.01130303e-29] [ 1.24085363e-09 -1.24085363e-09 8.83366649e-30] [-6.10516487e-11 -6.91610690e-47 -3.41163684e-30] [ 6.10516487e-11 6.91936114e-47 -1.57904934e-49] [-1.96380689e-48 -6.10516487e-11 -1.18726175e-30] [ 1.96380689e-48 6.10516487e-11 6.30471701e-30] [ 6.10516487e-11 1.99080631e-29 3.41163684e-30] [-6.10516487e-11 -1.99080631e-29 1.70581842e-30] [ 3.98161261e-29 6.10516487e-11 1.18726175e-30] [ 3.98161261e-29 -6.10516487e-11 -6.30471701e-30] [-3.62380079e-10 -3.62380079e-10 6.81963465e-10] [ 3.62380079e-10 3.62380079e-10 6.81963465e-10] [ 3.62380079e-10 -3.62380079e-10 6.81963465e-10] [-3.62380079e-10 3.62380079e-10 6.81963465e-10] [ 3.62380079e-10 -3.62380079e-10 -6.81963465e-10] [-3.62380079e-10 3.62380079e-10 -6.81963465e-10] [-3.62380079e-10 -3.62380079e-10 -6.81963465e-10] [ 3.62380079e-10 3.62380079e-10 -6.81963465e-10] [-2.78555126e-09 -6.14014513e-09 2.38479027e-09] [ 2.78555126e-09 6.14014513e-09 2.38479027e-09] [ 6.14014513e-09 -2.78555126e-09 2.38479027e-09] [-6.14014513e-09 2.78555126e-09 2.38479027e-09] [ 2.78555126e-09 -6.14014513e-09 -2.38479027e-09] [-2.78555126e-09 6.14014513e-09 -2.38479027e-09] [-6.14014513e-09 -2.78555126e-09 -2.38479027e-09] [ 6.14014513e-09 2.78555126e-09 -2.38479027e-09] [ 2.78555126e-09 6.14014513e-09 -2.38479027e-09] [-2.78555126e-09 -6.14014513e-09 -2.38479027e-09] [-6.14014513e-09 2.78555126e-09 -2.38479027e-09] [ 6.14014513e-09 -2.78555126e-09 -2.38479027e-09] [-2.78555126e-09 6.14014513e-09 2.38479027e-09] [ 2.78555126e-09 -6.14014513e-09 2.38479027e-09] [ 6.14014513e-09 2.78555126e-09 2.38479027e-09] [-6.14014513e-09 -2.78555126e-09 2.38479027e-09]] stress = [-3.52731934e-12 -3.52731934e-12 -1.20218633e-10 3.94743462e-28 -1.36845553e-48 2.13650274e-65] energy per atom = -6.129058938317698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0