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 14:34:35 -118.510787 0.8455 BFGS: 1 14:34:35 -118.638231 0.6411 BFGS: 2 14:34:36 -118.921096 0.4031 BFGS: 3 14:34:36 -118.957595 0.3241 BFGS: 4 14:34:36 -118.988386 0.2605 BFGS: 5 14:34:36 -119.019586 0.4062 BFGS: 6 14:34:36 -119.056685 0.3204 BFGS: 7 14:34:36 -119.078667 0.1873 BFGS: 8 14:34:36 -119.082714 0.0739 BFGS: 9 14:34:36 -119.083660 0.0731 BFGS: 10 14:34:36 -119.084276 0.0739 BFGS: 11 14:34:36 -119.085424 0.0721 BFGS: 12 14:34:36 -119.087286 0.1063 BFGS: 13 14:34:36 -119.089578 0.1291 BFGS: 14 14:34:36 -119.091686 0.1116 BFGS: 15 14:34:36 -119.093606 0.0956 BFGS: 16 14:34:36 -119.095797 0.1265 BFGS: 17 14:34:36 -119.098527 0.1252 BFGS: 18 14:34:36 -119.101065 0.0867 BFGS: 19 14:34:36 -119.102575 0.0341 BFGS: 20 14:34:37 -119.103095 0.0235 BFGS: 21 14:34:37 -119.103279 0.0244 BFGS: 22 14:34:37 -119.103429 0.0242 BFGS: 23 14:34:37 -119.103473 0.0229 BFGS: 24 14:34:38 -119.103451 0.0209 BFGS: 25 14:34:38 -119.103421 0.0181 BFGS: 26 14:34:38 -119.103431 0.0242 BFGS: 27 14:34:38 -119.103548 0.0260 BFGS: 28 14:34:38 -119.103765 0.0164 BFGS: 29 14:34:38 -119.103952 0.0113 BFGS: 30 14:34:38 -119.104058 0.0103 BFGS: 31 14:34:39 -119.104133 0.0120 BFGS: 32 14:34:39 -119.104159 0.0135 BFGS: 33 14:34:39 -119.104122 0.0128 BFGS: 34 14:34:40 -119.104064 0.0130 BFGS: 35 14:34:40 -119.104007 0.0155 BFGS: 36 14:34:40 -119.103971 0.0194 BFGS: 37 14:34:41 -119.104010 0.0198 BFGS: 38 14:34:41 -119.104141 0.0122 BFGS: 39 14:34:41 -119.104277 0.0081 BFGS: 40 14:34:42 -119.104359 0.0082 BFGS: 41 14:34:42 -119.104432 0.0085 BFGS: 42 14:34:42 -119.104476 0.0101 BFGS: 43 14:34:43 -119.104447 0.0067 BFGS: 44 14:34:43 -119.104394 0.0019 BFGS: 45 14:34:43 -119.104375 0.0009 BFGS: 46 14:34:43 -119.104372 0.0009 BFGS: 47 14:34:43 -119.104371 0.0009 BFGS: 48 14:34:43 -119.104369 0.0009 BFGS: 49 14:34:43 -119.104366 0.0008 BFGS: 50 14:34:43 -119.104366 0.0009 BFGS: 51 14:34:44 -119.104369 0.0007 BFGS: 52 14:34:44 -119.104374 0.0002 BFGS: 53 14:34:44 -119.104376 0.0001 BFGS: 54 14:34:44 -119.104376 0.0001 BFGS: 55 14:34:44 -119.104376 0.0001 BFGS: 56 14:34:44 -119.104376 0.0001 BFGS: 57 14:34:44 -119.104376 0.0001 BFGS: 58 14:34:44 -119.104375 0.0001 BFGS: 59 14:34:44 -119.104375 0.0001 BFGS: 60 14:34:45 -119.104375 0.0001 BFGS: 61 14:34:45 -119.104375 0.0001 BFGS: 62 14:34:45 -119.104375 0.0000 BFGS: 63 14:34:45 -119.104375 0.0000 BFGS: 64 14:34:45 -119.104375 0.0000 BFGS: 65 14:34:46 -119.104375 0.0000 Minimization converged after 65 steps. Maximum force component: 4.104209077372815e-09 eV/Angstrom Maximum stress component: 2.7444404011741212e-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 1.62602832e-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([[8.472209984279532, -6.844021309962857e-19, -0.03193614197049245], [-4.0030884720475323e-19, 4.891467466081734, 1.5270685956150374e-18], [0.020348492709913533, 1.6512491399467816e-18, 5.398169245275143]]) forces = [[-2.05377132e-09 3.22797160e-09 -3.61651738e-09] [ 2.05377132e-09 3.22797160e-09 3.61651738e-09] [-2.05377132e-09 3.22797160e-09 -3.61651738e-09] [ 2.05377132e-09 3.22797160e-09 3.61651738e-09] [ 4.10420908e-09 -1.96767929e-09 -3.06116901e-09] [-4.10420908e-09 -1.96767929e-09 3.06116901e-09] [ 4.10420908e-09 -1.96767929e-09 -3.06116901e-09] [-4.10420908e-09 -1.96767929e-09 3.06116901e-09] [-9.93660659e-10 -1.59174194e-09 -2.14975146e-10] [ 9.93660659e-10 -1.59174194e-09 2.14975146e-10] [-9.93660659e-10 -1.59174194e-09 -2.14975146e-10] [ 9.93660659e-10 -1.59174194e-09 2.14975146e-10] [ 1.98917293e-28 -2.43061695e-09 -7.58814984e-28] [ 1.98917293e-28 -2.43061695e-09 -7.58814984e-28] [ 1.55017392e-09 1.54676395e-09 -5.61073962e-10] [-1.55017392e-09 1.54676395e-09 5.61073962e-10] [ 1.55017392e-09 1.54676395e-09 -5.61073962e-10] [-1.55017392e-09 1.54676395e-09 5.61073962e-10]] stress = [ 2.62741714e-11 -2.74444040e-11 -2.41091765e-11 8.68815271e-31 1.05610668e-11 2.89630395e-30] energy per atom = -6.520896647370908 =============================================== 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.