element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] 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. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -313.960224 2.389649 BFGS: 1 14:48:07 -309.910233 11.284803 BFGS: 2 14:48:07 -314.627937 1.785646 BFGS: 3 14:48:08 -314.849914 2.737522 BFGS: 4 14:48:09 -315.177328 2.287727 BFGS: 5 14:48:10 -315.318847 4.431278 BFGS: 6 14:48:11 -315.456535 1.144174 BFGS: 7 14:48:12 -315.489803 0.617150 BFGS: 8 14:48:12 -315.569177 2.135791 BFGS: 9 14:48:13 -315.608664 1.130053 BFGS: 10 14:48:14 -315.666749 0.197285 BFGS: 11 14:48:14 -315.683325 0.218635 BFGS: 12 14:48:15 -315.697064 0.247641 BFGS: 13 14:48:15 -315.706382 0.228570 BFGS: 14 14:48:16 -315.718160 0.161907 BFGS: 15 14:48:16 -315.732515 0.231395 BFGS: 16 14:48:17 -315.748604 0.363416 BFGS: 17 14:48:18 -315.761860 0.320269 BFGS: 18 14:48:18 -315.770897 0.130516 BFGS: 19 14:48:18 -315.776092 0.112408 BFGS: 20 14:48:19 -315.785660 0.283230 BFGS: 21 14:48:19 -315.788361 0.240602 BFGS: 22 14:48:20 -315.798039 0.105819 BFGS: 23 14:48:20 -315.804489 0.098170 BFGS: 24 14:48:21 -315.809780 0.090632 BFGS: 25 14:48:22 -315.813395 0.092373 BFGS: 26 14:48:22 -315.817703 0.095827 BFGS: 27 14:48:23 -315.821215 0.102446 BFGS: 28 14:48:23 -315.823149 0.106431 BFGS: 29 14:48:24 -315.824013 0.105811 BFGS: 30 14:48:24 -315.824980 0.101435 BFGS: 31 14:48:25 -315.826580 0.093061 BFGS: 32 14:48:26 -315.828817 0.084534 BFGS: 33 14:48:26 -315.831222 0.076621 BFGS: 34 14:48:27 -315.834390 0.072369 BFGS: 35 14:48:27 -315.838190 0.085048 BFGS: 36 14:48:28 -315.841559 0.096514 BFGS: 37 14:48:28 -315.844556 0.098597 BFGS: 38 14:48:28 -315.847083 0.092155 BFGS: 39 14:48:29 -315.848967 0.080085 BFGS: 40 14:48:29 -315.850036 0.064307 BFGS: 41 14:48:30 -315.850166 0.048839 BFGS: 42 14:48:30 -315.849363 0.041852 BFGS: 43 14:48:30 -315.848886 0.043515 BFGS: 44 14:48:31 -315.849130 0.044287 BFGS: 45 14:48:31 -315.850413 0.036782 BFGS: 46 14:48:31 -315.851993 0.022564 BFGS: 47 14:48:32 -315.853075 0.016150 BFGS: 48 14:48:32 -315.853538 0.010169 BFGS: 49 14:48:33 -315.853524 0.007372 BFGS: 50 14:48:33 -315.853292 0.003181 BFGS: 51 14:48:33 -315.853163 0.004276 BFGS: 52 14:48:34 -315.853128 0.004779 BFGS: 53 14:48:34 -315.853116 0.005205 BFGS: 54 14:48:34 -315.853132 0.005616 BFGS: 55 14:48:34 -315.853200 0.005945 BFGS: 56 14:48:34 -315.853358 0.005861 BFGS: 57 14:48:35 -315.853608 0.004905 BFGS: 58 14:48:35 -315.853848 0.003850 BFGS: 59 14:48:35 -315.853967 0.003081 BFGS: 60 14:48:35 -315.853983 0.002066 BFGS: 61 14:48:35 -315.853958 0.001354 BFGS: 62 14:48:35 -315.853941 0.000860 BFGS: 63 14:48:35 -315.853944 0.000873 BFGS: 64 14:48:35 -315.853949 0.000896 BFGS: 65 14:48:35 -315.853954 0.000912 BFGS: 66 14:48:35 -315.853963 0.000928 BFGS: 67 14:48:36 -315.853972 0.000909 BFGS: 68 14:48:36 -315.853976 0.000787 BFGS: 69 14:48:36 -315.853964 0.000537 BFGS: 70 14:48:36 -315.853933 0.000308 BFGS: 71 14:48:36 -315.853911 0.000075 BFGS: 72 14:48:36 -315.853907 0.000058 BFGS: 73 14:48:36 -315.853907 0.000059 BFGS: 74 14:48:36 -315.853907 0.000059 BFGS: 75 14:48:36 -315.853907 0.000061 BFGS: 76 14:48:36 -315.853908 0.000062 BFGS: 77 14:48:36 -315.853908 0.000060 BFGS: 78 14:48:36 -315.853908 0.000052 BFGS: 79 14:48:36 -315.853907 0.000031 BFGS: 80 14:48:36 -315.853906 0.000011 BFGS: 81 14:48:36 -315.853905 0.000002 BFGS: 82 14:48:36 -315.853905 0.000000 BFGS: 83 14:48:37 -315.853905 0.000000 BFGS: 84 14:48:37 -315.853905 0.000000 BFGS: 85 14:48:37 -315.853905 0.000000 BFGS: 86 14:48:37 -315.853905 0.000000 BFGS: 87 14:48:37 -315.853905 0.000000 BFGS: 88 14:48:37 -315.853905 0.000000 BFGS: 89 14:48:37 -315.853905 0.000000 BFGS: 90 14:48:37 -315.853905 0.000000 BFGS: 91 14:48:37 -315.853905 0.000000 BFGS: 92 14:48:37 -315.853905 0.000000 BFGS: 93 14:48:37 -315.853905 0.000000 BFGS: 94 14:48:38 -315.853905 0.000000 BFGS: 95 14:48:38 -315.853905 0.000000 BFGS: 96 14:48:38 -315.853905 0.000000 BFGS: 97 14:48:38 -315.853905 0.000000 BFGS: 98 14:48:39 -315.853905 0.000000 BFGS: 99 14:48:39 -315.853905 0.000000 BFGS: 100 14:48:39 -315.853905 0.000000 BFGS: 101 14:48:40 -315.853905 0.000000 BFGS: 102 14:48:40 -315.853905 0.000000 BFGS: 103 14:48:40 -315.853905 0.000000 BFGS: 104 14:48:40 -315.853905 0.000000 Minimization converged after 104 steps. Maximum force component: 4.735183693801919e-09 eV/Angstrom Maximum stress component: 1.8149501512203943e-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 = [[1.88741135e-32 8.78272978e-33 5.56674158e-32] [1.00000000e+00 5.30580085e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.91195310e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.69660135e-01 2.50000000e-01] [5.00000000e-01 8.69660135e-01 2.50000000e-01] [6.06915053e-17 6.30339865e-01 7.50000000e-01] [5.00000000e-01 1.30339865e-01 7.50000000e-01] [2.83593552e-01 1.19207088e-01 9.58915144e-01] [7.16406448e-01 1.19207088e-01 5.41084856e-01] [7.83593552e-01 6.19207088e-01 9.58915144e-01] [2.16406448e-01 6.19207088e-01 5.41084856e-01] [7.16406448e-01 8.80792912e-01 4.10848564e-02] [2.83593552e-01 8.80792912e-01 4.58915144e-01] [2.16406448e-01 3.80792912e-01 4.10848564e-02] [7.83593552e-01 3.80792912e-01 4.58915144e-01] [3.10186978e-01 1.12653498e-01 3.26950270e-01] [6.89813022e-01 1.12653498e-01 1.73049730e-01] [8.10186978e-01 6.12653498e-01 3.26950270e-01] [1.89813022e-01 6.12653498e-01 1.73049730e-01] [6.89813022e-01 8.87346502e-01 6.73049730e-01] [3.10186978e-01 8.87346502e-01 8.26950270e-01] [1.89813022e-01 3.87346502e-01 6.73049730e-01] [8.10186978e-01 3.87346502e-01 8.26950270e-01] [9.97628556e-01 2.10886697e-01 4.85915403e-01] [2.37144407e-03 2.10886697e-01 1.40845969e-02] [4.97628556e-01 7.10886697e-01 4.85915403e-01] [5.02371444e-01 7.10886697e-01 1.40845969e-02] [2.37144407e-03 7.89113303e-01 5.14084597e-01] [9.97628556e-01 7.89113303e-01 9.85915403e-01] [5.02371444e-01 2.89113303e-01 5.14084597e-01] [4.97628556e-01 2.89113303e-01 9.85915403e-01] [1.47070855e-01 1.06284570e-01 7.44197807e-02] [8.52929145e-01 1.06284570e-01 4.25580219e-01] [6.47070855e-01 6.06284570e-01 7.44197807e-02] [3.52929145e-01 6.06284570e-01 4.25580219e-01] [8.52929145e-01 8.93715430e-01 9.25580219e-01] [1.47070855e-01 8.93715430e-01 5.74419781e-01] [3.52929145e-01 3.93715430e-01 9.25580219e-01] [6.47070855e-01 3.93715430e-01 5.74419781e-01] [5.08656679e-01 1.61498277e-01 5.37575756e-01] [4.91343321e-01 1.61498277e-01 9.62424244e-01] [8.65667856e-03 6.61498277e-01 5.37575756e-01] [9.91343321e-01 6.61498277e-01 9.62424244e-01] [4.91343321e-01 8.38501723e-01 4.62424244e-01] [5.08656679e-01 8.38501723e-01 3.75757564e-02] [9.91343321e-01 3.38501723e-01 4.62424244e-01] [8.65667856e-03 3.38501723e-01 3.75757564e-02]] cellpar = Cell([[7.318603418584569, -7.917550656842162e-20, 0.05138665573083072], [-1.3936646423087484e-19, 12.38235038466377, -8.484394684354501e-19], [-3.6529482921323537, -3.850100309170555e-19, 6.18253631059587]]) forces = [[-1.10810022e-26 -1.37320272e-46 3.68339508e-27] [-1.47541407e-27 1.60038128e-25 2.49710653e-27] [-1.77357623e-26 1.60038128e-25 -1.24529430e-28] [-1.08556010e-26 -8.00190639e-26 -1.72174578e-27] [ 1.19700342e-29 -1.25575084e-09 8.72532871e-29] [ 1.55771313e-29 -1.25575084e-09 8.60542653e-29] [-1.62988013e-29 1.25575084e-09 -8.60593324e-29] [-1.55771313e-29 1.25575084e-09 -8.60542653e-29] [-6.28687350e-10 1.58142387e-09 2.81180299e-09] [ 6.28687350e-10 1.58142387e-09 -2.81180299e-09] [-6.28687350e-10 1.58142387e-09 2.81180299e-09] [ 6.28687350e-10 1.58142387e-09 -2.81180299e-09] [ 6.28687350e-10 -1.58142387e-09 -2.81180299e-09] [-6.28687350e-10 -1.58142387e-09 2.81180299e-09] [ 6.28687350e-10 -1.58142387e-09 -2.81180299e-09] [-6.28687350e-10 -1.58142387e-09 2.81180299e-09] [-5.23224361e-10 8.96092581e-10 -1.12950585e-09] [ 5.23224361e-10 8.96092581e-10 1.12950585e-09] [-5.23224361e-10 8.96092581e-10 -1.12950585e-09] [ 5.23224361e-10 8.96092581e-10 1.12950585e-09] [ 5.23224361e-10 -8.96092581e-10 1.12950585e-09] [-5.23224361e-10 -8.96092581e-10 -1.12950585e-09] [ 5.23224361e-10 -8.96092581e-10 1.12950585e-09] [-5.23224361e-10 -8.96092581e-10 -1.12950585e-09] [-3.80357456e-10 5.04285286e-11 -1.05483215e-09] [ 3.80357456e-10 5.04285286e-11 1.05483215e-09] [-3.80357456e-10 5.04285286e-11 -1.05483215e-09] [ 3.80357456e-10 5.04285286e-11 1.05483215e-09] [ 3.80357456e-10 -5.04285286e-11 1.05483215e-09] [-3.80357456e-10 -5.04285286e-11 -1.05483215e-09] [ 3.80357456e-10 -5.04285286e-11 1.05483215e-09] [-3.80357456e-10 -5.04285286e-11 -1.05483215e-09] [ 3.50573869e-09 6.53381102e-10 -2.48485740e-09] [-3.50573869e-09 6.53381102e-10 2.48485740e-09] [ 3.50573869e-09 6.53381102e-10 -2.48485740e-09] [-3.50573869e-09 6.53381102e-10 2.48485740e-09] [-3.50573869e-09 -6.53381102e-10 2.48485740e-09] [ 3.50573869e-09 -6.53381102e-10 -2.48485740e-09] [-3.50573869e-09 -6.53381102e-10 2.48485740e-09] [ 3.50573869e-09 -6.53381102e-10 -2.48485740e-09] [ 4.73518369e-09 -5.89195187e-10 2.09526099e-11] [-4.73518369e-09 -5.89195187e-10 -2.09526099e-11] [ 4.73518369e-09 -5.89195187e-10 2.09526099e-11] [-4.73518369e-09 -5.89195187e-10 -2.09526099e-11] [-4.73518369e-09 5.89195187e-10 -2.09526099e-11] [ 4.73518369e-09 5.89195187e-10 2.09526099e-11] [-4.73518369e-09 5.89195187e-10 -2.09526099e-11] [ 4.73518369e-09 5.89195187e-10 2.09526099e-11]] stress = [ 1.81495015e-10 1.33267832e-10 6.27730549e-11 -1.49437724e-30 -1.59839191e-11 -1.75965350e-30] energy per atom = -6.484276594413459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0