element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', '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: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 14:45:38 -118.510787 0.845458 BFGS: 1 14:45:38 -118.638231 0.641087 BFGS: 2 14:45:38 -118.921096 0.403118 BFGS: 3 14:45:39 -118.957595 0.324128 BFGS: 4 14:45:39 -118.988386 0.260477 BFGS: 5 14:45:39 -119.019586 0.406194 BFGS: 6 14:45:39 -119.056685 0.320430 BFGS: 7 14:45:39 -119.078667 0.187339 BFGS: 8 14:45:39 -119.082714 0.073908 BFGS: 9 14:45:39 -119.083660 0.073111 BFGS: 10 14:45:39 -119.084276 0.073859 BFGS: 11 14:45:39 -119.085424 0.072144 BFGS: 12 14:45:39 -119.087286 0.106311 BFGS: 13 14:45:39 -119.089578 0.129147 BFGS: 14 14:45:39 -119.091686 0.111582 BFGS: 15 14:45:39 -119.093606 0.095635 BFGS: 16 14:45:39 -119.095797 0.126460 BFGS: 17 14:45:39 -119.098527 0.125247 BFGS: 18 14:45:39 -119.101065 0.086730 BFGS: 19 14:45:39 -119.102575 0.034132 BFGS: 20 14:45:40 -119.103095 0.023467 BFGS: 21 14:45:40 -119.103279 0.024351 BFGS: 22 14:45:40 -119.103429 0.024225 BFGS: 23 14:45:40 -119.103473 0.022893 BFGS: 24 14:45:40 -119.103451 0.020864 BFGS: 25 14:45:40 -119.103421 0.018100 BFGS: 26 14:45:40 -119.103431 0.024159 BFGS: 27 14:45:40 -119.103548 0.026040 BFGS: 28 14:45:40 -119.103765 0.016395 BFGS: 29 14:45:41 -119.103952 0.011345 BFGS: 30 14:45:41 -119.104058 0.010281 BFGS: 31 14:45:41 -119.104133 0.011967 BFGS: 32 14:45:41 -119.104159 0.013541 BFGS: 33 14:45:41 -119.104122 0.012839 BFGS: 34 14:45:41 -119.104064 0.013015 BFGS: 35 14:45:41 -119.104007 0.015513 BFGS: 36 14:45:41 -119.103971 0.019432 BFGS: 37 14:45:41 -119.104010 0.019783 BFGS: 38 14:45:41 -119.104141 0.012237 BFGS: 39 14:45:41 -119.104277 0.008128 BFGS: 40 14:45:42 -119.104359 0.008239 BFGS: 41 14:45:42 -119.104432 0.008457 BFGS: 42 14:45:42 -119.104476 0.010148 BFGS: 43 14:45:42 -119.104447 0.006720 BFGS: 44 14:45:42 -119.104394 0.001883 BFGS: 45 14:45:42 -119.104375 0.000934 BFGS: 46 14:45:42 -119.104372 0.000945 BFGS: 47 14:45:42 -119.104371 0.000946 BFGS: 48 14:45:42 -119.104369 0.000919 BFGS: 49 14:45:42 -119.104366 0.000823 BFGS: 50 14:45:42 -119.104366 0.000854 BFGS: 51 14:45:43 -119.104369 0.000686 BFGS: 52 14:45:43 -119.104374 0.000249 BFGS: 53 14:45:43 -119.104376 0.000066 BFGS: 54 14:45:43 -119.104376 0.000069 BFGS: 55 14:45:43 -119.104376 0.000069 BFGS: 56 14:45:43 -119.104376 0.000069 BFGS: 57 14:45:43 -119.104376 0.000067 BFGS: 58 14:45:43 -119.104375 0.000106 BFGS: 59 14:45:43 -119.104375 0.000144 BFGS: 60 14:45:43 -119.104375 0.000126 BFGS: 61 14:45:44 -119.104375 0.000055 BFGS: 62 14:45:44 -119.104375 0.000009 BFGS: 63 14:45:44 -119.104375 0.000000 BFGS: 64 14:45:44 -119.104375 0.000000 BFGS: 65 14:45:44 -119.104375 0.000000 Minimization converged after 65 steps. Maximum force component: 4.104253969528154e-09 eV/Angstrom Maximum stress component: 2.7470355132470262e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.23355650e-01 1.51190180e-01 7.89164570e-01] [5.76644350e-01 1.51190180e-01 2.10835430e-01] [9.23355650e-01 6.51190180e-01 7.89164570e-01] [7.66443498e-02 6.51190180e-01 2.10835430e-01] [6.35199309e-01 7.86721156e-01 8.77502097e-01] [3.64800691e-01 7.86721156e-01 1.22497903e-01] [1.35199309e-01 2.86721156e-01 8.77502097e-01] [8.64800691e-01 2.86721156e-01 1.22497903e-01] [7.88156341e-01 5.67881061e-02 5.44168763e-01] [2.11843659e-01 5.67881061e-02 4.55831237e-01] [2.88156341e-01 5.56788106e-01 5.44168763e-01] [7.11843659e-01 5.56788106e-01 4.55831237e-01] [2.06207820e-16 4.67209297e-01 1.62300104e-16] [5.00000000e-01 9.67209297e-01 1.64530929e-16] [7.34488075e-01 2.63745072e-01 3.33333333e-01] [2.65511925e-01 2.63745072e-01 6.66666667e-01] [2.34488075e-01 7.63745072e-01 3.33333333e-01] [7.65511925e-01 7.63745072e-01 6.66666667e-01]] cellpar = Cell([[8.472209984279278, 2.434400279389177e-19, -0.03193614197045202], [1.341181824006581e-19, 4.8914674660817665, 1.5398043696574862e-18], [0.020348492709941088, 1.6780553741674124e-18, 5.3981692452752155]]) forces = [[-2.05391435e-09 3.22794584e-09 -3.61660822e-09] [ 2.05391435e-09 3.22794584e-09 3.61660822e-09] [-2.05391435e-09 3.22794584e-09 -3.61660822e-09] [ 2.05391435e-09 3.22794584e-09 3.61660822e-09] [ 4.10425397e-09 -1.96764392e-09 -3.06122965e-09] [-4.10425397e-09 -1.96764392e-09 3.06122965e-09] [ 4.10425397e-09 -1.96764392e-09 -3.06122965e-09] [-4.10425397e-09 -1.96764392e-09 3.06122965e-09] [-9.93623651e-10 -1.59173944e-09 -2.14874545e-10] [ 9.93623651e-10 -1.59173944e-09 2.14874545e-10] [-9.93623651e-10 -1.59173944e-09 -2.14874545e-10] [ 9.93623651e-10 -1.59173944e-09 2.14874545e-10] [-6.66437990e-29 -2.43058748e-09 -7.65134235e-28] [-6.66437990e-29 -2.43058748e-09 -7.65134235e-28] [ 1.55017257e-09 1.54673460e-09 -5.61208028e-10] [-1.55017257e-09 1.54673460e-09 5.61208028e-10] [ 1.55017257e-09 1.54673460e-09 -5.61208028e-10] [-1.55017257e-09 1.54673460e-09 5.61208028e-10]] stress = [ 2.62459329e-11 -2.74703551e-11 -2.41057170e-11 -2.91087815e-31 1.05611940e-11 -9.69831222e-31] energy per atom = -6.520896647371169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.