element(s): ['Ce', 'Si'] AFLOW prototype label: A5B4_tP36_92_a2b_2b Parameter names: ['a', 'c/a', 'x1', '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: ['8.0226', '1.8916685', '0.31191881', '0.37316865', '0.0073821887', '0.45215596', '0.12824279', '0.9853237', '0.87476711', '0.29206653', '0.92506848', '0.057619297', '0.20400539', '0.16310905', '0.69694704'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Ce', 'Si', 'Si'] representative atom coordinates = [[0.31191881 0.31191881 0. ] [0.37316865 0.00738219 0.45215596] [0.12824279 0.9853237 0.87476711] [0.29206653 0.92506848 0.0576193 ] [0.20400539 0.16310905 0.69694704]] spacegroup = 92 cell = [[8.0226, 0, 0], [0, 8.0226, 0], [0, 0, 15.1761]] ========================================= Step Time Energy fmax BFGS: 0 16:39:44 -98.008904 3.342131 BFGS: 1 16:39:45 -98.717410 3.319755 BFGS: 2 16:39:45 -99.399266 3.311481 BFGS: 3 16:39:45 -100.055892 3.312868 BFGS: 4 16:39:45 -100.703645 3.320150 BFGS: 5 16:39:45 -101.349327 3.330451 BFGS: 6 16:39:46 -101.994943 3.341311 BFGS: 7 16:39:46 -102.640213 3.350367 BFGS: 8 16:39:47 -103.283680 3.354990 BFGS: 9 16:39:47 -103.922954 3.351972 BFGS: 10 16:39:47 -104.554714 3.337359 BFGS: 11 16:39:48 -105.174653 3.306433 BFGS: 12 16:39:48 -105.777467 3.253858 BFGS: 13 16:39:48 -106.356936 3.174037 BFGS: 14 16:39:49 -106.906176 3.061711 BFGS: 15 16:39:49 -107.418133 2.912794 BFGS: 16 16:39:50 -107.886346 2.725330 BFGS: 17 16:39:50 -108.305935 2.500354 BFGS: 18 16:39:51 -108.674632 2.242360 BFGS: 19 16:39:51 -108.993567 1.959085 BFGS: 20 16:39:51 -109.267487 1.924240 BFGS: 21 16:39:52 -109.504198 1.961990 BFGS: 22 16:39:53 -109.713255 1.979232 BFGS: 23 16:39:53 -109.904282 1.974634 BFGS: 24 16:39:54 -110.085496 1.947462 BFGS: 25 16:39:54 -110.262929 1.897455 BFGS: 26 16:39:54 -110.440370 1.824542 BFGS: 27 16:39:55 -110.619731 1.728535 BFGS: 28 16:39:55 -110.801468 1.608821 BFGS: 29 16:39:56 -110.984898 1.463996 BFGS: 30 16:39:56 -111.168343 1.291237 BFGS: 31 16:39:57 -111.349093 1.084915 BFGS: 32 16:39:58 -111.523051 0.832583 BFGS: 33 16:39:58 -111.682898 0.786888 BFGS: 34 16:39:59 -111.772840 0.674941 BFGS: 35 16:39:59 -111.844778 0.496881 BFGS: 36 16:40:00 -111.918087 0.458622 BFGS: 37 16:40:00 -111.983187 0.506157 BFGS: 38 16:40:01 -112.047965 0.516246 BFGS: 39 16:40:02 -112.115780 0.480354 BFGS: 40 16:40:02 -112.187970 0.528617 BFGS: 41 16:40:03 -112.265157 0.512719 BFGS: 42 16:40:03 -112.322330 0.352307 BFGS: 43 16:40:04 -112.361242 0.246514 BFGS: 44 16:40:04 -112.382388 0.227108 BFGS: 45 16:40:05 -112.403155 0.262393 BFGS: 46 16:40:05 -112.440917 0.275271 BFGS: 47 16:40:06 -112.477467 0.207726 BFGS: 48 16:40:06 -112.503276 0.234337 BFGS: 49 16:40:06 -112.524630 0.222412 BFGS: 50 16:40:07 -112.543970 0.274446 BFGS: 51 16:40:07 -112.563695 0.333094 BFGS: 52 16:40:08 -112.585430 0.324050 BFGS: 53 16:40:09 -112.601255 0.239970 BFGS: 54 16:40:09 -112.608287 0.156844 BFGS: 55 16:40:09 -112.612489 0.105217 BFGS: 56 16:40:10 -112.617671 0.107671 BFGS: 57 16:40:10 -112.623355 0.113489 BFGS: 58 16:40:12 -112.626898 0.086197 BFGS: 59 16:40:12 -112.628560 0.107524 BFGS: 60 16:40:13 -112.630063 0.130024 BFGS: 61 16:40:13 -112.632958 0.151441 BFGS: 62 16:40:13 -112.637547 0.154829 BFGS: 63 16:40:14 -112.642252 0.125795 BFGS: 64 16:40:14 -112.645606 0.077800 BFGS: 65 16:40:15 -112.647629 0.070858 BFGS: 66 16:40:15 -112.650604 0.090503 BFGS: 67 16:40:15 -112.655432 0.111058 BFGS: 68 16:40:15 -112.660700 0.109351 BFGS: 69 16:40:16 -112.665717 0.087409 BFGS: 70 16:40:16 -112.669657 0.074532 BFGS: 71 16:40:17 -112.671586 0.072486 BFGS: 72 16:40:17 -112.674468 0.077495 BFGS: 73 16:40:18 -112.679561 0.104149 BFGS: 74 16:40:18 -112.684698 0.112043 BFGS: 75 16:40:18 -112.689869 0.108835 BFGS: 76 16:40:18 -112.694868 0.098470 BFGS: 77 16:40:18 -112.699476 0.083151 BFGS: 78 16:40:19 -112.703503 0.064282 BFGS: 79 16:40:19 -112.706818 0.052302 BFGS: 80 16:40:20 -112.709364 0.058534 BFGS: 81 16:40:20 -112.711214 0.060443 BFGS: 82 16:40:21 -112.712556 0.055248 BFGS: 83 16:40:22 -112.714143 0.042742 BFGS: 84 16:40:22 -112.716369 0.038890 BFGS: 85 16:40:22 -112.717565 0.022498 BFGS: 86 16:40:23 -112.717886 0.018312 BFGS: 87 16:40:24 -112.717954 0.015706 BFGS: 88 16:40:25 -112.718031 0.010992 BFGS: 89 16:40:25 -112.718156 0.010982 BFGS: 90 16:40:25 -112.718306 0.009494 BFGS: 91 16:40:26 -112.718416 0.006172 BFGS: 92 16:40:26 -112.718464 0.004579 BFGS: 93 16:40:27 -112.718481 0.004376 BFGS: 94 16:40:27 -112.718497 0.003947 BFGS: 95 16:40:27 -112.718518 0.004041 BFGS: 96 16:40:27 -112.718538 0.003477 BFGS: 97 16:40:28 -112.718546 0.002924 BFGS: 98 16:40:28 -112.718543 0.002822 BFGS: 99 16:40:29 -112.718542 0.002693 BFGS: 100 16:40:29 -112.718543 0.002514 BFGS: 101 16:40:29 -112.718546 0.002097 BFGS: 102 16:40:30 -112.718554 0.001657 BFGS: 103 16:40:30 -112.718564 0.001457 BFGS: 104 16:40:31 -112.718571 0.001024 BFGS: 105 16:40:31 -112.718574 0.000847 BFGS: 106 16:40:32 -112.718574 0.000811 BFGS: 107 16:40:32 -112.718575 0.000818 BFGS: 108 16:40:33 -112.718575 0.000704 BFGS: 109 16:40:33 -112.718575 0.000439 BFGS: 110 16:40:33 -112.718574 0.000259 BFGS: 111 16:40:33 -112.718574 0.000241 BFGS: 112 16:40:33 -112.718574 0.000233 BFGS: 113 16:40:33 -112.718574 0.000207 BFGS: 114 16:40:33 -112.718574 0.000143 BFGS: 115 16:40:33 -112.718574 0.000058 BFGS: 116 16:40:33 -112.718574 0.000024 BFGS: 117 16:40:33 -112.718574 0.000005 BFGS: 118 16:40:34 -112.718574 0.000001 BFGS: 119 16:40:34 -112.718574 0.000000 BFGS: 120 16:40:34 -112.718574 0.000000 Minimization converged after 120 steps. Maximum force component: 2.1196104901291334e-09 eV/Angstrom Maximum stress component: 1.0756093097758262e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.14945092e-01 3.14945092e-01 4.39104260e-34] [6.85054908e-01 6.85054908e-01 5.00000000e-01] [1.85054908e-01 8.14945092e-01 2.50000000e-01] [8.14945092e-01 1.85054908e-01 7.50000000e-01] [3.27026523e-01 3.76563889e-02 4.61923246e-01] [6.72973477e-01 9.62343611e-01 9.61923246e-01] [4.62343611e-01 8.27026523e-01 7.11923246e-01] [5.37656389e-01 1.72973477e-01 2.11923246e-01] [1.72973477e-01 5.37656389e-01 7.88076754e-01] [8.27026523e-01 4.62343611e-01 2.88076754e-01] [3.76563889e-02 3.27026523e-01 5.38076754e-01] [9.62343611e-01 6.72973477e-01 3.80767538e-02] [1.06452841e-01 9.74163522e-01 8.82328021e-01] [8.93547159e-01 2.58364781e-02 3.82328021e-01] [5.25836478e-01 6.06452841e-01 1.32328021e-01] [4.74163522e-01 3.93547159e-01 6.32328021e-01] [3.93547159e-01 4.74163522e-01 3.67671979e-01] [6.06452841e-01 5.25836478e-01 8.67671979e-01] [9.74163522e-01 1.06452841e-01 1.17671979e-01] [2.58364781e-02 8.93547159e-01 6.17671979e-01] [3.30569860e-01 9.43393808e-01 6.52930152e-02] [6.69430140e-01 5.66061918e-02 5.65293015e-01] [5.56606192e-01 8.30569860e-01 3.15293015e-01] [4.43393808e-01 1.69430140e-01 8.15293015e-01] [1.69430140e-01 4.43393808e-01 1.84706985e-01] [8.30569860e-01 5.56606192e-01 6.84706985e-01] [9.43393808e-01 3.30569860e-01 9.34706985e-01] [5.66061918e-02 6.69430140e-01 4.34706985e-01] [2.21441362e-01 1.61485399e-01 7.07286459e-01] [7.78558638e-01 8.38514601e-01 2.07286459e-01] [3.38514601e-01 7.21441362e-01 9.57286459e-01] [6.61485399e-01 2.78558638e-01 4.57286459e-01] [2.78558638e-01 6.61485399e-01 5.42713541e-01] [7.21441362e-01 3.38514601e-01 4.27135414e-02] [1.61485399e-01 2.21441362e-01 2.92713541e-01] [8.38514601e-01 7.78558638e-01 7.92713541e-01]] cellpar = Cell([[8.001999770888201, -4.1168465820412545e-36, -3.4453985978622285e-36], [-2.344349535105825e-36, 8.001999770888201, -6.363595527538599e-17], [4.4899947754066773e-35, -1.1957836592267665e-16, 14.035335989191337]]) forces = [[-2.11961049e-09 -2.11961049e-09 1.68617522e-26] [ 2.11961049e-09 2.11961049e-09 -1.68562162e-26] [ 2.11961049e-09 -2.11961049e-09 1.68589842e-26] [-2.11961049e-09 2.11961049e-09 -1.68555242e-26] [ 8.95698445e-10 -8.21200993e-10 1.67868716e-09] [-8.95698445e-10 8.21200993e-10 1.67868716e-09] [ 8.21200993e-10 8.95698445e-10 1.67868716e-09] [-8.21200993e-10 -8.95698445e-10 1.67868716e-09] [-8.95698445e-10 -8.21200993e-10 -1.67868716e-09] [ 8.95698445e-10 8.21200993e-10 -1.67868716e-09] [-8.21200993e-10 8.95698445e-10 -1.67868716e-09] [ 8.21200993e-10 -8.95698445e-10 -1.67868716e-09] [ 1.09502280e-09 -1.44702749e-09 1.67398003e-10] [-1.09502280e-09 1.44702749e-09 1.67398003e-10] [ 1.44702749e-09 1.09502280e-09 1.67398003e-10] [-1.44702749e-09 -1.09502280e-09 1.67398003e-10] [-1.09502280e-09 -1.44702749e-09 -1.67398003e-10] [ 1.09502280e-09 1.44702749e-09 -1.67398003e-10] [-1.44702749e-09 1.09502280e-09 -1.67398003e-10] [ 1.44702749e-09 -1.09502280e-09 -1.67398003e-10] [ 5.48757816e-10 6.94611631e-10 -1.23200834e-09] [-5.48757816e-10 -6.94611631e-10 -1.23200834e-09] [-6.94611631e-10 5.48757816e-10 -1.23200834e-09] [ 6.94611631e-10 -5.48757816e-10 -1.23200834e-09] [-5.48757816e-10 6.94611631e-10 1.23200834e-09] [ 5.48757816e-10 -6.94611631e-10 1.23200834e-09] [ 6.94611631e-10 5.48757816e-10 1.23200834e-09] [-6.94611631e-10 -5.48757816e-10 1.23200834e-09] [ 3.07752522e-10 -8.28726064e-10 1.23111526e-09] [-3.07752522e-10 8.28726064e-10 1.23111526e-09] [ 8.28726064e-10 3.07752522e-10 1.23111526e-09] [-8.28726064e-10 -3.07752522e-10 1.23111526e-09] [-3.07752522e-10 -8.28726064e-10 -1.23111526e-09] [ 3.07752522e-10 8.28726064e-10 -1.23111526e-09] [-8.28726064e-10 3.07752522e-10 -1.23111526e-09] [ 8.28726064e-10 -3.07752522e-10 -1.23111526e-09]] stress = [-1.07560931e-10 -1.07560931e-10 -1.06835430e-10 2.21524579e-27 -7.07351409e-46 -1.81983740e-62] energy per atom = -3.0996333103488514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0