element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 14:40:05 -65.481541 18.0520 BFGS: 1 14:40:05 -68.475402 28.3795 BFGS: 2 14:40:05 -70.792838 12.9215 BFGS: 3 14:40:05 -71.984798 28.8205 BFGS: 4 14:40:05 -72.950090 5.8162 BFGS: 5 14:40:05 -73.217352 2.9222 BFGS: 6 14:40:06 -73.371321 0.8750 BFGS: 7 14:40:06 -73.428294 0.8710 BFGS: 8 14:40:06 -73.458138 0.8336 BFGS: 9 14:40:06 -73.508204 1.1048 BFGS: 10 14:40:06 -73.513117 0.8472 BFGS: 11 14:40:06 -73.519983 0.3142 BFGS: 12 14:40:06 -73.527777 0.4057 BFGS: 13 14:40:06 -73.540727 1.1931 BFGS: 14 14:40:06 -73.550417 1.6610 BFGS: 15 14:40:06 -73.562372 1.5421 BFGS: 16 14:40:06 -73.571401 1.0876 BFGS: 17 14:40:07 -73.579796 0.5670 BFGS: 18 14:40:07 -73.590453 0.1976 BFGS: 19 14:40:07 -73.595914 0.2007 BFGS: 20 14:40:07 -73.599410 0.1747 BFGS: 21 14:40:07 -73.603306 0.1585 BFGS: 22 14:40:07 -73.607323 0.2313 BFGS: 23 14:40:08 -73.610808 0.4076 BFGS: 24 14:40:08 -73.613598 0.5447 BFGS: 25 14:40:08 -73.616215 0.6494 BFGS: 26 14:40:08 -73.620712 0.7193 BFGS: 27 14:40:08 -73.628100 0.7113 BFGS: 28 14:40:08 -73.638866 0.6664 BFGS: 29 14:40:08 -73.651293 0.5608 BFGS: 30 14:40:08 -73.660604 0.3670 BFGS: 31 14:40:08 -73.665832 0.2108 BFGS: 32 14:40:08 -73.668511 0.1243 BFGS: 33 14:40:08 -73.670601 0.1241 BFGS: 34 14:40:08 -73.671136 0.2061 BFGS: 35 14:40:08 -73.672024 0.1718 BFGS: 36 14:40:08 -73.672702 0.0974 BFGS: 37 14:40:08 -73.672951 0.0499 BFGS: 38 14:40:08 -73.673128 0.0435 BFGS: 39 14:40:09 -73.673275 0.0803 BFGS: 40 14:40:09 -73.673478 0.1197 BFGS: 41 14:40:09 -73.673741 0.1397 BFGS: 42 14:40:09 -73.674109 0.1406 BFGS: 43 14:40:09 -73.674578 0.1194 BFGS: 44 14:40:09 -73.674975 0.0674 BFGS: 45 14:40:09 -73.675196 0.0477 BFGS: 46 14:40:09 -73.675332 0.0326 BFGS: 47 14:40:09 -73.675413 0.0361 BFGS: 48 14:40:09 -73.675494 0.0215 BFGS: 49 14:40:09 -73.675643 0.0265 BFGS: 50 14:40:09 -73.675767 0.0293 BFGS: 51 14:40:10 -73.675833 0.0274 BFGS: 52 14:40:10 -73.675844 0.0298 BFGS: 53 14:40:10 -73.675846 0.0362 BFGS: 54 14:40:11 -73.675854 0.0345 BFGS: 55 14:40:11 -73.675890 0.0198 BFGS: 56 14:40:12 -73.675952 0.0114 BFGS: 57 14:40:12 -73.676055 0.0073 BFGS: 58 14:40:13 -73.676095 0.0107 BFGS: 59 14:40:13 -73.676090 0.0078 BFGS: 60 14:40:13 -73.676081 0.0069 BFGS: 61 14:40:14 -73.676091 0.0074 BFGS: 62 14:40:14 -73.676145 0.0122 BFGS: 63 14:40:15 -73.676155 0.0187 BFGS: 64 14:40:15 -73.676166 0.0318 BFGS: 65 14:40:15 -73.676176 0.0343 BFGS: 66 14:40:16 -73.676196 0.0315 BFGS: 67 14:40:16 -73.676202 0.0269 BFGS: 68 14:40:16 -73.676214 0.0163 BFGS: 69 14:40:17 -73.676234 0.0062 BFGS: 70 14:40:17 -73.676244 0.0038 BFGS: 71 14:40:17 -73.676239 0.0015 BFGS: 72 14:40:18 -73.676235 0.0013 BFGS: 73 14:40:18 -73.676234 0.0010 BFGS: 74 14:40:18 -73.676234 0.0010 BFGS: 75 14:40:19 -73.676234 0.0010 BFGS: 76 14:40:19 -73.676235 0.0017 BFGS: 77 14:40:19 -73.676237 0.0023 BFGS: 78 14:40:20 -73.676238 0.0019 BFGS: 79 14:40:20 -73.676236 0.0008 BFGS: 80 14:40:20 -73.676235 0.0002 BFGS: 81 14:40:20 -73.676234 0.0000 BFGS: 82 14:40:21 -73.676234 0.0000 BFGS: 83 14:40:21 -73.676234 0.0000 BFGS: 84 14:40:21 -73.676234 0.0000 BFGS: 85 14:40:22 -73.676234 0.0000 BFGS: 86 14:40:22 -73.676234 0.0000 BFGS: 87 14:40:22 -73.676234 0.0000 BFGS: 88 14:40:22 -73.676234 0.0000 BFGS: 89 14:40:23 -73.676234 0.0000 BFGS: 90 14:40:23 -73.676234 0.0000 Minimization converged after 90 steps. Maximum force component: 6.026429575069942e-09 eV/Angstrom Maximum stress component: 2.268743928293062e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0.87310421 0. ] [1. 0.35958747 0.5 ] [0.14384858 0.23432823 0.86773918] [0.85615142 0.23432823 0.13226082] [0.47488939 0.25431417 0.63811682] [0.52511061 0.25431417 0.36188318] [0.62657026 0.75597132 0.33979039] [0.37342974 0.75597132 0.66020961] [0.71031867 0.98873397 0.89690824] [0.28968133 0.98873397 0.10309176] [0.8664114 0.44714647 0.5596456 ] [0.1335886 0.44714647 0.4403544 ]] cellpar = Cell([[8.091145979864658, -1.4933699868738912e-18, 0.2069466468316985], [-6.964110707862868e-19, 4.403475527705801, -2.529003070533804e-18], [-8.262873966370712, -1.064374266641718e-18, 4.264385134153342]]) forces = [[-2.86720507e-28 1.81296190e-09 -1.04121987e-27] [-2.71700153e-28 1.71798672e-09 -9.86673747e-28] [-1.48157714e-09 -1.79813876e-09 -3.76998292e-10] [ 1.48157714e-09 -1.79813876e-09 3.76998292e-10] [-6.02642958e-09 -3.40830301e-10 -3.26078836e-09] [ 6.02642958e-09 -3.40830301e-10 3.26078836e-09] [-6.91395282e-11 -2.47524479e-09 2.49946315e-09] [ 6.91395282e-11 -2.47524479e-09 -2.49946315e-09] [ 1.81407242e-09 4.49460775e-11 3.21964226e-09] [-1.81407242e-09 4.49460775e-11 -3.21964226e-09] [ 1.56946031e-09 2.80379253e-09 -3.85338168e-09] [-1.56946031e-09 2.80379253e-09 3.85338168e-09]] stress = [ 2.26874393e-10 1.37914029e-10 1.45637122e-10 -6.69284649e-30 8.69289355e-12 3.12974498e-29] energy per atom = -6.043673056116454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0