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 13:59:45 -98.008904 3.3421 BFGS: 1 13:59:45 -98.717410 3.3198 BFGS: 2 13:59:45 -99.399266 3.3115 BFGS: 3 13:59:45 -100.055892 3.3129 BFGS: 4 13:59:45 -100.703645 3.3202 BFGS: 5 13:59:45 -101.349327 3.3305 BFGS: 6 13:59:45 -101.994943 3.3413 BFGS: 7 13:59:45 -102.640213 3.3504 BFGS: 8 13:59:45 -103.283680 3.3550 BFGS: 9 13:59:45 -103.922954 3.3520 BFGS: 10 13:59:45 -104.554714 3.3374 BFGS: 11 13:59:45 -105.174653 3.3064 BFGS: 12 13:59:45 -105.777467 3.2539 BFGS: 13 13:59:45 -106.356936 3.1740 BFGS: 14 13:59:45 -106.906176 3.0617 BFGS: 15 13:59:45 -107.418133 2.9128 BFGS: 16 13:59:45 -107.886346 2.7253 BFGS: 17 13:59:45 -108.305935 2.5004 BFGS: 18 13:59:45 -108.674632 2.2424 BFGS: 19 13:59:45 -108.993567 1.9591 BFGS: 20 13:59:45 -109.267487 1.9242 BFGS: 21 13:59:45 -109.504198 1.9620 BFGS: 22 13:59:45 -109.713255 1.9792 BFGS: 23 13:59:45 -109.904282 1.9746 BFGS: 24 13:59:45 -110.085496 1.9475 BFGS: 25 13:59:45 -110.262929 1.8975 BFGS: 26 13:59:45 -110.440370 1.8245 BFGS: 27 13:59:45 -110.619731 1.7285 BFGS: 28 13:59:46 -110.801468 1.6088 BFGS: 29 13:59:46 -110.984898 1.4640 BFGS: 30 13:59:46 -111.168343 1.2912 BFGS: 31 13:59:46 -111.349093 1.0849 BFGS: 32 13:59:46 -111.523051 0.8326 BFGS: 33 13:59:46 -111.682898 0.7869 BFGS: 34 13:59:46 -111.772840 0.6749 BFGS: 35 13:59:46 -111.844778 0.4969 BFGS: 36 13:59:46 -111.918087 0.4586 BFGS: 37 13:59:46 -111.983187 0.5062 BFGS: 38 13:59:46 -112.047965 0.5162 BFGS: 39 13:59:46 -112.115780 0.4804 BFGS: 40 13:59:46 -112.187970 0.5286 BFGS: 41 13:59:46 -112.265157 0.5127 BFGS: 42 13:59:46 -112.322330 0.3523 BFGS: 43 13:59:46 -112.361242 0.2465 BFGS: 44 13:59:46 -112.382388 0.2271 BFGS: 45 13:59:46 -112.403155 0.2624 BFGS: 46 13:59:46 -112.440917 0.2753 BFGS: 47 13:59:46 -112.477467 0.2077 BFGS: 48 13:59:46 -112.503276 0.2343 BFGS: 49 13:59:46 -112.524630 0.2224 BFGS: 50 13:59:46 -112.543970 0.2744 BFGS: 51 13:59:46 -112.563695 0.3331 BFGS: 52 13:59:46 -112.585430 0.3240 BFGS: 53 13:59:46 -112.601255 0.2400 BFGS: 54 13:59:46 -112.608287 0.1568 BFGS: 55 13:59:46 -112.612489 0.1052 BFGS: 56 13:59:46 -112.617671 0.1077 BFGS: 57 13:59:46 -112.623355 0.1135 BFGS: 58 13:59:46 -112.626898 0.0862 BFGS: 59 13:59:46 -112.628560 0.1075 BFGS: 60 13:59:46 -112.630063 0.1300 BFGS: 61 13:59:46 -112.632958 0.1514 BFGS: 62 13:59:46 -112.637547 0.1548 BFGS: 63 13:59:46 -112.642252 0.1258 BFGS: 64 13:59:46 -112.645606 0.0778 BFGS: 65 13:59:46 -112.647629 0.0709 BFGS: 66 13:59:46 -112.650604 0.0905 BFGS: 67 13:59:46 -112.655432 0.1111 BFGS: 68 13:59:46 -112.660700 0.1094 BFGS: 69 13:59:46 -112.665717 0.0874 BFGS: 70 13:59:46 -112.669657 0.0745 BFGS: 71 13:59:46 -112.671586 0.0725 BFGS: 72 13:59:46 -112.674468 0.0775 BFGS: 73 13:59:47 -112.679561 0.1041 BFGS: 74 13:59:47 -112.684698 0.1120 BFGS: 75 13:59:47 -112.689869 0.1088 BFGS: 76 13:59:47 -112.694868 0.0985 BFGS: 77 13:59:47 -112.699476 0.0832 BFGS: 78 13:59:47 -112.703503 0.0643 BFGS: 79 13:59:47 -112.706818 0.0523 BFGS: 80 13:59:47 -112.709364 0.0585 BFGS: 81 13:59:47 -112.711214 0.0604 BFGS: 82 13:59:47 -112.712556 0.0552 BFGS: 83 13:59:47 -112.714143 0.0427 BFGS: 84 13:59:47 -112.716369 0.0389 BFGS: 85 13:59:47 -112.717565 0.0225 BFGS: 86 13:59:47 -112.717886 0.0183 BFGS: 87 13:59:47 -112.717954 0.0157 BFGS: 88 13:59:47 -112.718031 0.0110 BFGS: 89 13:59:47 -112.718156 0.0110 BFGS: 90 13:59:47 -112.718306 0.0095 BFGS: 91 13:59:47 -112.718416 0.0062 BFGS: 92 13:59:47 -112.718464 0.0046 BFGS: 93 13:59:47 -112.718481 0.0044 BFGS: 94 13:59:47 -112.718497 0.0039 BFGS: 95 13:59:47 -112.718518 0.0040 BFGS: 96 13:59:47 -112.718538 0.0035 BFGS: 97 13:59:48 -112.718546 0.0029 BFGS: 98 13:59:48 -112.718543 0.0028 BFGS: 99 13:59:48 -112.718542 0.0027 BFGS: 100 13:59:48 -112.718543 0.0025 BFGS: 101 13:59:48 -112.718546 0.0021 BFGS: 102 13:59:48 -112.718554 0.0017 BFGS: 103 13:59:48 -112.718564 0.0015 BFGS: 104 13:59:49 -112.718571 0.0010 BFGS: 105 13:59:49 -112.718574 0.0008 BFGS: 106 13:59:49 -112.718574 0.0008 BFGS: 107 13:59:49 -112.718575 0.0008 BFGS: 108 13:59:49 -112.718575 0.0007 BFGS: 109 13:59:50 -112.718575 0.0004 BFGS: 110 13:59:50 -112.718574 0.0003 BFGS: 111 13:59:50 -112.718574 0.0002 BFGS: 112 13:59:51 -112.718574 0.0002 BFGS: 113 13:59:51 -112.718574 0.0002 BFGS: 114 13:59:51 -112.718574 0.0001 BFGS: 115 13:59:52 -112.718574 0.0001 BFGS: 116 13:59:52 -112.718574 0.0000 BFGS: 117 13:59:52 -112.718574 0.0000 BFGS: 118 13:59:53 -112.718574 0.0000 BFGS: 119 13:59:53 -112.718574 0.0000 BFGS: 120 13:59:53 -112.718574 0.0000 Minimization converged after 120 steps. Maximum force component: 2.1196018440996758e-09 eV/Angstrom Maximum stress component: 1.0756152600503362e-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 = [[0.31494509 0.31494509 0. ] [0.68505491 0.68505491 0.5 ] [0.18505491 0.81494509 0.25 ] [0.81494509 0.18505491 0.75 ] [0.32702652 0.03765639 0.46192325] [0.67297348 0.96234361 0.96192325] [0.46234361 0.82702652 0.71192325] [0.53765639 0.17297348 0.21192325] [0.17297348 0.53765639 0.78807675] [0.82702652 0.46234361 0.28807675] [0.03765639 0.32702652 0.53807675] [0.96234361 0.67297348 0.03807675] [0.10645284 0.97416352 0.88232802] [0.89354716 0.02583648 0.38232802] [0.52583648 0.60645284 0.13232802] [0.47416352 0.39354716 0.63232802] [0.39354716 0.47416352 0.36767198] [0.60645284 0.52583648 0.86767198] [0.97416352 0.10645284 0.11767198] [0.02583648 0.89354716 0.61767198] [0.33056986 0.94339381 0.06529302] [0.66943014 0.05660619 0.56529302] [0.55660619 0.83056986 0.31529302] [0.44339381 0.16943014 0.81529302] [0.16943014 0.44339381 0.18470698] [0.83056986 0.55660619 0.68470698] [0.94339381 0.33056986 0.93470698] [0.05660619 0.66943014 0.43470698] [0.22144136 0.1614854 0.70728646] [0.77855864 0.8385146 0.20728646] [0.3385146 0.72144136 0.95728646] [0.6614854 0.27855864 0.45728646] [0.27855864 0.6614854 0.54271354] [0.72144136 0.3385146 0.04271354] [0.1614854 0.22144136 0.29271354] [0.8385146 0.77855864 0.79271354]] cellpar = Cell([[8.001999770888197, -2.64662180885806e-35, 3.647679593397253e-36], [1.1363359926243336e-35, 8.001999770888197, -2.854588434660117e-17], [-4.4353536384450226e-35, -5.813088235879682e-17, 14.035335989191333]]) forces = [[-2.11960184e-09 -2.11960184e-09 7.55858054e-27] [ 2.11960184e-09 2.11960184e-09 -7.56826847e-27] [ 2.11960184e-09 -2.11960184e-09 7.55581255e-27] [-2.11960184e-09 2.11960184e-09 -7.56134852e-27] [ 8.95694806e-10 -8.21197531e-10 1.67868883e-09] [-8.95694806e-10 8.21197531e-10 1.67868883e-09] [ 8.21197531e-10 8.95694806e-10 1.67868883e-09] [-8.21197531e-10 -8.95694806e-10 1.67868883e-09] [-8.95694806e-10 -8.21197531e-10 -1.67868883e-09] [ 8.95694806e-10 8.21197531e-10 -1.67868883e-09] [-8.21197531e-10 8.95694806e-10 -1.67868883e-09] [ 8.21197531e-10 -8.95694806e-10 -1.67868883e-09] [ 1.09500259e-09 -1.44703221e-09 1.67401510e-10] [-1.09500259e-09 1.44703221e-09 1.67401510e-10] [ 1.44703221e-09 1.09500259e-09 1.67401510e-10] [-1.44703221e-09 -1.09500259e-09 1.67401510e-10] [-1.09500259e-09 -1.44703221e-09 -1.67401510e-10] [ 1.09500259e-09 1.44703221e-09 -1.67401510e-10] [-1.44703221e-09 1.09500259e-09 -1.67401510e-10] [ 1.44703221e-09 -1.09500259e-09 -1.67401510e-10] [ 5.48774765e-10 6.94624037e-10 -1.23198047e-09] [-5.48774765e-10 -6.94624037e-10 -1.23198047e-09] [-6.94624037e-10 5.48774765e-10 -1.23198047e-09] [ 6.94624037e-10 -5.48774765e-10 -1.23198047e-09] [-5.48774765e-10 6.94624037e-10 1.23198047e-09] [ 5.48774765e-10 -6.94624037e-10 1.23198047e-09] [ 6.94624037e-10 5.48774765e-10 1.23198047e-09] [-6.94624037e-10 -5.48774765e-10 1.23198047e-09] [ 3.07743286e-10 -8.28719054e-10 1.23109675e-09] [-3.07743286e-10 8.28719054e-10 1.23109675e-09] [ 8.28719054e-10 3.07743286e-10 1.23109675e-09] [-8.28719054e-10 -3.07743286e-10 1.23109675e-09] [-3.07743286e-10 -8.28719054e-10 -1.23109675e-09] [ 3.07743286e-10 8.28719054e-10 -1.23109675e-09] [-8.28719054e-10 3.07743286e-10 -1.23109675e-09] [ 8.28719054e-10 -3.07743286e-10 -1.23109675e-09]] stress = [-1.07561526e-10 -1.07561526e-10 -1.06836226e-10 -3.26655006e-26 2.19497262e-34 6.71119551e-50] 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